USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 203 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 Single : A 2 THR OG1 : rot 27:sc= 0.852 USER MOD Single : A 13 HIS : no HD1:sc= -0.0418 X(o=-0.042,f=-0.15) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0889 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -1.22 F(o=-2.7!,f=-1.2) USER MOD Single : A 25 ASN : amide:sc= -3.2! C(o=-3.2!,f=-4.2!) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.486 USER MOD Single : A 31 ASN : amide:sc= -4.97! C(o=-5!,f=-5.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.54! C(o=-1.5!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 4.491 -0.031 -4.323 1.00 1.00 N ATOM 14 CA THR A 2 4.548 1.411 -4.666 1.00 1.00 C ATOM 15 C THR A 2 3.202 2.085 -4.417 1.00 1.00 C ATOM 16 O THR A 2 2.173 1.440 -4.418 1.00 1.00 O ATOM 17 CB THR A 2 4.901 1.538 -6.150 1.00 1.00 C ATOM 18 OG1 THR A 2 5.737 0.433 -6.431 1.00 1.00 O ATOM 19 CG2 THR A 2 5.787 2.764 -6.401 1.00 1.00 C ATOM 0 HA THR A 2 5.297 1.897 -4.041 1.00 1.00 H new ATOM 0 HB THR A 2 3.987 1.601 -6.741 1.00 1.00 H new ATOM 0 HG1 THR A 2 5.536 -0.296 -5.808 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.023 2.831 -7.463 1.00 1.00 H new ATOM 0 HG22 THR A 2 5.258 3.665 -6.089 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.710 2.669 -5.829 1.00 1.00 H new ATOM 27 N CYS A 3 3.240 3.374 -4.210 1.00 1.00 N ATOM 28 CA CYS A 3 1.982 4.121 -3.955 1.00 1.00 C ATOM 29 C CYS A 3 1.490 4.821 -5.219 1.00 1.00 C ATOM 30 O CYS A 3 0.327 4.731 -5.564 1.00 1.00 O ATOM 31 CB CYS A 3 2.280 5.188 -2.902 1.00 1.00 C ATOM 32 SG CYS A 3 1.320 5.150 -1.373 1.00 1.00 S ATOM 0 H CYS A 3 4.089 3.939 -4.207 1.00 1.00 H new ATOM 0 HA CYS A 3 1.213 3.423 -3.623 1.00 1.00 H new ATOM 0 HB2 CYS A 3 3.335 5.113 -2.638 1.00 1.00 H new ATOM 0 HB3 CYS A 3 2.136 6.165 -3.364 1.00 1.00 H new ATOM 160 N HIS A 13 -3.572 5.084 0.508 1.00 1.00 N ATOM 161 CA HIS A 13 -3.294 4.125 1.609 1.00 1.00 C ATOM 162 C HIS A 13 -4.177 2.889 1.486 1.00 1.00 C ATOM 163 O HIS A 13 -3.792 1.803 1.872 1.00 1.00 O ATOM 164 CB HIS A 13 -3.608 4.817 2.944 1.00 1.00 C ATOM 165 CG HIS A 13 -2.397 5.645 3.377 1.00 1.00 C ATOM 166 ND1 HIS A 13 -2.129 5.972 4.566 1.00 1.00 N ATOM 167 CD2 HIS A 13 -1.381 6.190 2.617 1.00 1.00 C ATOM 168 CE1 HIS A 13 -1.059 6.662 4.620 1.00 1.00 C ATOM 169 NE2 HIS A 13 -0.517 6.847 3.421 1.00 1.00 N ATOM 0 HA HIS A 13 -2.249 3.819 1.558 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.483 5.458 2.838 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.847 4.074 3.705 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -1.291 6.104 1.544 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -0.640 7.052 5.536 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.332 7.354 3.172 1.00 1.00 H new ATOM 178 N SER A 14 -5.350 3.081 0.950 1.00 1.00 N ATOM 179 CA SER A 14 -6.274 1.940 0.790 1.00 1.00 C ATOM 180 C SER A 14 -5.691 0.877 -0.134 1.00 1.00 C ATOM 181 O SER A 14 -5.323 -0.190 0.311 1.00 1.00 O ATOM 182 CB SER A 14 -7.584 2.463 0.180 1.00 1.00 C ATOM 183 OG SER A 14 -8.144 1.328 -0.464 1.00 1.00 O ATOM 0 H SER A 14 -5.702 3.979 0.619 1.00 1.00 H new ATOM 0 HA SER A 14 -6.444 1.487 1.767 1.00 1.00 H new ATOM 0 HB2 SER A 14 -8.252 2.856 0.947 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.399 3.272 -0.527 1.00 1.00 H new ATOM 0 HG SER A 14 -8.994 1.576 -0.884 1.00 1.00 H new ATOM 189 N ALA A 15 -5.622 1.186 -1.403 1.00 1.00 N ATOM 190 CA ALA A 15 -5.068 0.200 -2.370 1.00 1.00 C ATOM 191 C ALA A 15 -3.850 -0.520 -1.800 1.00 1.00 C ATOM 192 O ALA A 15 -3.598 -1.660 -2.119 1.00 1.00 O ATOM 193 CB ALA A 15 -4.633 0.946 -3.635 1.00 1.00 C ATOM 0 H ALA A 15 -5.924 2.073 -1.807 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.841 -0.538 -2.585 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -4.224 0.236 -4.354 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -5.493 1.452 -4.073 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.871 1.682 -3.379 1.00 1.00 H new ATOM 199 N CYS A 16 -3.120 0.155 -0.958 1.00 1.00 N ATOM 200 CA CYS A 16 -1.921 -0.488 -0.369 1.00 1.00 C ATOM 201 C CYS A 16 -2.307 -1.603 0.604 1.00 1.00 C ATOM 202 O CYS A 16 -1.927 -2.743 0.419 1.00 1.00 O ATOM 203 CB CYS A 16 -1.115 0.577 0.388 1.00 1.00 C ATOM 204 SG CYS A 16 0.638 0.231 0.697 1.00 1.00 S ATOM 0 H CYS A 16 -3.301 1.113 -0.657 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.331 -0.926 -1.174 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.181 1.510 -0.171 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.600 0.746 1.349 1.00 1.00 H new ATOM 209 N ALA A 17 -3.070 -1.267 1.611 1.00 1.00 N ATOM 210 CA ALA A 17 -3.472 -2.309 2.599 1.00 1.00 C ATOM 211 C ALA A 17 -4.600 -3.180 2.079 1.00 1.00 C ATOM 212 O ALA A 17 -4.878 -4.225 2.628 1.00 1.00 O ATOM 213 CB ALA A 17 -3.953 -1.608 3.874 1.00 1.00 C ATOM 0 H ALA A 17 -3.428 -0.329 1.790 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.609 -2.947 2.789 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.252 -2.355 4.609 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.145 -1.000 4.282 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.805 -0.969 3.639 1.00 1.00 H new ATOM 219 N ALA A 18 -5.228 -2.743 1.035 1.00 1.00 N ATOM 220 CA ALA A 18 -6.336 -3.549 0.484 1.00 1.00 C ATOM 221 C ALA A 18 -5.799 -4.652 -0.401 1.00 1.00 C ATOM 222 O ALA A 18 -5.984 -5.819 -0.125 1.00 1.00 O ATOM 223 CB ALA A 18 -7.230 -2.634 -0.356 1.00 1.00 C ATOM 0 H ALA A 18 -5.025 -1.872 0.544 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.898 -3.996 1.304 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -8.055 -3.213 -0.772 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.627 -1.836 0.272 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.646 -2.200 -1.168 1.00 1.00 H new ATOM 229 N HIS A 19 -5.143 -4.264 -1.450 1.00 1.00 N ATOM 230 CA HIS A 19 -4.591 -5.282 -2.352 1.00 1.00 C ATOM 231 C HIS A 19 -3.632 -6.176 -1.588 1.00 1.00 C ATOM 232 O HIS A 19 -3.481 -7.336 -1.911 1.00 1.00 O ATOM 233 CB HIS A 19 -3.852 -4.590 -3.502 1.00 1.00 C ATOM 234 CG HIS A 19 -2.360 -4.887 -3.399 1.00 1.00 C ATOM 235 ND1 HIS A 19 -1.432 -4.413 -2.497 1.00 1.00 N flip ATOM 236 CD2 HIS A 19 -1.716 -5.647 -4.170 1.00 1.00 C flip ATOM 237 CE1 HIS A 19 -0.220 -4.937 -2.782 1.00 1.00 C flip ATOM 238 NE2 HIS A 19 -0.485 -5.696 -3.838 1.00 1.00 N flip ATOM 0 H HIS A 19 -4.970 -3.294 -1.715 1.00 1.00 H new ATOM 0 HA HIS A 19 -5.400 -5.891 -2.755 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -4.238 -4.940 -4.459 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -4.023 -3.514 -3.463 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -2.148 -6.185 -5.001 1.00 1.00 H new ATOM 0 HE1 HIS A 19 0.723 -4.779 -2.279 1.00 1.00 H new ATOM 0 HE2 HIS A 19 0.215 -6.254 -4.328 1.00 1.00 H new ATOM 247 N CYS A 20 -2.993 -5.627 -0.580 1.00 1.00 N ATOM 248 CA CYS A 20 -2.049 -6.460 0.202 1.00 1.00 C ATOM 249 C CYS A 20 -2.809 -7.552 0.927 1.00 1.00 C ATOM 250 O CYS A 20 -2.517 -8.719 0.769 1.00 1.00 O ATOM 251 CB CYS A 20 -1.338 -5.584 1.241 1.00 1.00 C ATOM 252 SG CYS A 20 0.249 -4.857 0.754 1.00 1.00 S ATOM 0 H CYS A 20 -3.087 -4.658 -0.277 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.321 -6.905 -0.476 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.011 -4.773 1.519 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.176 -6.184 2.136 1.00 1.00 H new ATOM 257 N LEU A 21 -3.795 -7.159 1.692 1.00 1.00 N ATOM 258 CA LEU A 21 -4.569 -8.182 2.435 1.00 1.00 C ATOM 259 C LEU A 21 -5.096 -9.237 1.474 1.00 1.00 C ATOM 260 O LEU A 21 -5.064 -10.416 1.772 1.00 1.00 O ATOM 261 CB LEU A 21 -5.719 -7.468 3.205 1.00 1.00 C ATOM 262 CG LEU A 21 -7.115 -7.922 2.733 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.358 -9.381 3.136 1.00 1.00 C ATOM 264 CD2 LEU A 21 -8.164 -7.048 3.423 1.00 1.00 C ATOM 0 H LEU A 21 -4.089 -6.192 1.829 1.00 1.00 H new ATOM 0 HA LEU A 21 -3.933 -8.696 3.156 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -5.617 -7.668 4.272 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -5.627 -6.390 3.072 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.180 -7.831 1.649 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.347 -9.692 2.798 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -6.601 -10.016 2.676 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -7.300 -9.473 4.220 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -9.160 -7.353 3.102 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.080 -7.163 4.504 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -8.001 -6.004 3.155 1.00 1.00 H new ATOM 276 N LEU A 22 -5.545 -8.799 0.329 1.00 1.00 N ATOM 277 CA LEU A 22 -6.074 -9.767 -0.663 1.00 1.00 C ATOM 278 C LEU A 22 -4.946 -10.659 -1.160 1.00 1.00 C ATOM 279 O LEU A 22 -5.176 -11.758 -1.624 1.00 1.00 O ATOM 280 CB LEU A 22 -6.646 -8.986 -1.854 1.00 1.00 C ATOM 281 CG LEU A 22 -8.070 -8.529 -1.522 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.299 -7.136 -2.115 1.00 1.00 C ATOM 283 CD2 LEU A 22 -9.073 -9.509 -2.135 1.00 1.00 C ATOM 0 H LEU A 22 -5.567 -7.820 0.043 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.847 -10.380 -0.200 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.017 -8.124 -2.074 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.651 -9.613 -2.746 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.204 -8.498 -0.441 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.311 -6.804 -1.883 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.580 -6.436 -1.688 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -8.169 -7.175 -3.197 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -10.087 -9.186 -1.900 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -8.942 -9.535 -3.217 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -8.905 -10.505 -1.725 1.00 1.00 H new ATOM 295 N ARG A 23 -3.747 -10.163 -1.045 1.00 1.00 N ATOM 296 CA ARG A 23 -2.588 -10.933 -1.487 1.00 1.00 C ATOM 297 C ARG A 23 -2.194 -11.937 -0.405 1.00 1.00 C ATOM 298 O ARG A 23 -1.492 -12.896 -0.663 1.00 1.00 O ATOM 299 CB ARG A 23 -1.464 -9.919 -1.669 1.00 1.00 C ATOM 300 CG ARG A 23 -0.925 -9.967 -3.102 1.00 1.00 C ATOM 301 CD ARG A 23 -0.274 -11.327 -3.372 1.00 1.00 C ATOM 302 NE ARG A 23 0.837 -11.141 -4.348 1.00 1.00 N ATOM 303 CZ ARG A 23 0.821 -11.797 -5.478 1.00 1.00 C ATOM 304 NH1 ARG A 23 1.363 -12.985 -5.528 1.00 1.00 N ATOM 305 NH2 ARG A 23 0.265 -11.244 -6.520 1.00 1.00 N ATOM 0 H ARG A 23 -3.534 -9.244 -0.657 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.795 -11.484 -2.405 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.830 -8.917 -1.445 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.659 -10.129 -0.964 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.736 -9.796 -3.810 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.197 -9.170 -3.252 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.106 -11.755 -2.444 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -1.011 -12.027 -3.767 1.00 1.00 H new ATOM 0 HE ARG A 23 1.606 -10.505 -4.135 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.790 -13.386 -4.693 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.359 -13.511 -6.402 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.148 -10.314 -6.445 1.00 1.00 H new ATOM 0 HH22 ARG A 23 0.243 -11.741 -7.410 1.00 1.00 H new ATOM 319 N GLY A 24 -2.666 -11.682 0.795 1.00 1.00 N ATOM 320 CA GLY A 24 -2.350 -12.593 1.938 1.00 1.00 C ATOM 321 C GLY A 24 -1.669 -11.824 3.077 1.00 1.00 C ATOM 322 O GLY A 24 -0.712 -12.299 3.653 1.00 1.00 O ATOM 0 H GLY A 24 -3.255 -10.883 1.029 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.266 -13.056 2.303 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -1.699 -13.399 1.597 1.00 1.00 H new ATOM 326 N ASN A 25 -2.182 -10.650 3.379 1.00 1.00 N ATOM 327 CA ASN A 25 -1.592 -9.840 4.457 1.00 1.00 C ATOM 328 C ASN A 25 -2.604 -9.564 5.553 1.00 1.00 C ATOM 329 O ASN A 25 -3.664 -10.159 5.594 1.00 1.00 O ATOM 330 CB ASN A 25 -1.247 -8.513 3.840 1.00 1.00 C ATOM 331 CG ASN A 25 0.227 -8.264 3.974 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.691 -7.574 4.860 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.998 -8.820 3.104 1.00 1.00 N ATOM 0 H ASN A 25 -2.987 -10.231 2.914 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.738 -10.364 4.885 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.534 -8.504 2.788 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.807 -7.716 4.330 1.00 1.00 H new ATOM 0 HD21 ASN A 25 2.007 -8.683 3.155 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.599 -9.397 2.364 1.00 1.00 H new ATOM 340 N ARG A 26 -2.244 -8.659 6.417 1.00 1.00 N ATOM 341 CA ARG A 26 -3.143 -8.276 7.524 1.00 1.00 C ATOM 342 C ARG A 26 -3.470 -6.792 7.362 1.00 1.00 C ATOM 343 O ARG A 26 -4.396 -6.277 7.957 1.00 1.00 O ATOM 344 CB ARG A 26 -2.405 -8.530 8.861 1.00 1.00 C ATOM 345 CG ARG A 26 -3.277 -8.119 10.066 1.00 1.00 C ATOM 346 CD ARG A 26 -4.460 -9.087 10.213 1.00 1.00 C ATOM 347 NE ARG A 26 -5.092 -8.878 11.547 1.00 1.00 N ATOM 348 CZ ARG A 26 -6.388 -8.731 11.625 1.00 1.00 C ATOM 349 NH1 ARG A 26 -6.918 -7.592 11.274 1.00 1.00 N ATOM 350 NH2 ARG A 26 -7.110 -9.732 12.051 1.00 1.00 N ATOM 0 H ARG A 26 -1.352 -8.165 6.398 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.066 -8.856 7.516 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.144 -9.585 8.941 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.471 -7.969 8.876 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.678 -8.123 10.977 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.644 -7.102 9.930 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -5.188 -8.916 9.420 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -4.118 -10.117 10.115 1.00 1.00 H new ATOM 0 HE ARG A 26 -4.519 -8.850 12.390 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -6.322 -6.832 10.945 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -7.928 -7.461 11.329 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -6.661 -10.609 12.316 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -8.123 -9.637 12.119 1.00 1.00 H new ATOM 364 N GLY A 27 -2.711 -6.137 6.509 1.00 1.00 N ATOM 365 CA GLY A 27 -2.954 -4.674 6.280 1.00 1.00 C ATOM 366 C GLY A 27 -1.629 -3.938 6.062 1.00 1.00 C ATOM 367 O GLY A 27 -0.571 -4.491 6.286 1.00 1.00 O ATOM 0 H GLY A 27 -1.947 -6.545 5.970 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.599 -4.538 5.412 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.477 -4.248 7.136 1.00 1.00 H new ATOM 371 N GLY A 28 -1.704 -2.698 5.628 1.00 1.00 N ATOM 372 CA GLY A 28 -0.432 -1.953 5.403 1.00 1.00 C ATOM 373 C GLY A 28 -0.642 -0.443 5.308 1.00 1.00 C ATOM 374 O GLY A 28 -1.666 0.083 5.698 1.00 1.00 O ATOM 0 H GLY A 28 -2.564 -2.188 5.427 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.260 -2.169 6.217 1.00 1.00 H new ATOM 0 HA3 GLY A 28 0.035 -2.309 4.485 1.00 1.00 H new ATOM 378 N TYR A 29 0.364 0.220 4.795 1.00 1.00 N ATOM 379 CA TYR A 29 0.288 1.695 4.646 1.00 1.00 C ATOM 380 C TYR A 29 1.473 2.211 3.827 1.00 1.00 C ATOM 381 O TYR A 29 2.491 1.552 3.713 1.00 1.00 O ATOM 382 CB TYR A 29 0.337 2.326 6.044 1.00 1.00 C ATOM 383 CG TYR A 29 1.767 2.761 6.362 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.745 1.826 6.639 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.099 4.101 6.393 1.00 1.00 C ATOM 386 CE1 TYR A 29 4.030 2.223 6.943 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.384 4.499 6.697 1.00 1.00 C ATOM 388 CZ TYR A 29 4.360 3.563 6.975 1.00 1.00 C ATOM 389 OH TYR A 29 5.645 3.963 7.281 1.00 1.00 O ATOM 0 H TYR A 29 1.235 -0.203 4.474 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.637 1.959 4.133 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.333 3.184 6.090 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.010 1.610 6.789 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.501 0.774 6.617 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.346 4.844 6.177 1.00 1.00 H new ATOM 0 HE1 TYR A 29 4.784 1.480 7.158 1.00 1.00 H new ATOM 0 HE2 TYR A 29 3.629 5.551 6.718 1.00 1.00 H new ATOM 0 HH TYR A 29 5.698 4.941 7.256 1.00 1.00 H new ATOM 399 N CYS A 30 1.318 3.380 3.266 1.00 1.00 N ATOM 400 CA CYS A 30 2.421 3.960 2.450 1.00 1.00 C ATOM 401 C CYS A 30 3.517 4.533 3.346 1.00 1.00 C ATOM 402 O CYS A 30 3.257 5.395 4.164 1.00 1.00 O ATOM 403 CB CYS A 30 1.836 5.093 1.600 1.00 1.00 C ATOM 404 SG CYS A 30 2.691 5.506 0.064 1.00 1.00 S ATOM 0 H CYS A 30 0.479 3.956 3.337 1.00 1.00 H new ATOM 0 HA CYS A 30 2.856 3.180 1.826 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.807 4.832 1.353 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.798 5.991 2.216 1.00 1.00 H new ATOM 409 N ASN A 31 4.728 4.044 3.172 1.00 1.00 N ATOM 410 CA ASN A 31 5.851 4.542 4.000 1.00 1.00 C ATOM 411 C ASN A 31 6.888 5.307 3.183 1.00 1.00 C ATOM 412 O ASN A 31 6.789 5.427 1.979 1.00 1.00 O ATOM 413 CB ASN A 31 6.551 3.331 4.604 1.00 1.00 C ATOM 414 CG ASN A 31 7.345 2.607 3.512 1.00 1.00 C ATOM 415 OD1 ASN A 31 6.909 1.610 2.971 1.00 1.00 O ATOM 416 ND2 ASN A 31 8.513 3.076 3.163 1.00 1.00 N ATOM 0 H ASN A 31 4.974 3.325 2.492 1.00 1.00 H new ATOM 0 HA ASN A 31 5.442 5.219 4.750 1.00 1.00 H new ATOM 0 HB2 ASN A 31 7.218 3.645 5.407 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.818 2.655 5.045 1.00 1.00 H new ATOM 0 HD21 ASN A 31 9.056 2.606 2.439 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.882 3.913 3.615 1.00 1.00 H new ATOM 423 N GLY A 32 7.873 5.791 3.893 1.00 1.00 N ATOM 424 CA GLY A 32 8.979 6.566 3.269 1.00 1.00 C ATOM 425 C GLY A 32 8.444 7.768 2.515 1.00 1.00 C ATOM 426 O GLY A 32 8.551 8.896 2.958 1.00 1.00 O ATOM 0 H GLY A 32 7.956 5.677 4.903 1.00 1.00 H new ATOM 0 HA2 GLY A 32 9.676 6.896 4.039 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.538 5.924 2.588 1.00 1.00 H new ATOM 430 N LYS A 33 7.883 7.494 1.394 1.00 1.00 N ATOM 431 CA LYS A 33 7.322 8.575 0.556 1.00 1.00 C ATOM 432 C LYS A 33 6.355 7.995 -0.464 1.00 1.00 C ATOM 433 O LYS A 33 5.219 8.421 -0.565 1.00 1.00 O ATOM 434 CB LYS A 33 8.498 9.213 -0.189 1.00 1.00 C ATOM 435 CG LYS A 33 7.992 10.303 -1.144 1.00 1.00 C ATOM 436 CD LYS A 33 9.196 10.973 -1.812 1.00 1.00 C ATOM 437 CE LYS A 33 8.809 11.412 -3.225 1.00 1.00 C ATOM 438 NZ LYS A 33 9.782 12.417 -3.739 1.00 1.00 N ATOM 0 H LYS A 33 7.784 6.554 1.010 1.00 1.00 H new ATOM 0 HA LYS A 33 6.789 9.300 1.171 1.00 1.00 H new ATOM 0 HB2 LYS A 33 9.200 9.643 0.525 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.039 8.451 -0.750 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.336 9.869 -1.898 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.405 11.041 -0.597 1.00 1.00 H new ATOM 0 HD2 LYS A 33 9.519 11.834 -1.227 1.00 1.00 H new ATOM 0 HD3 LYS A 33 10.037 10.281 -1.851 1.00 1.00 H new ATOM 0 HE2 LYS A 33 8.785 10.547 -3.888 1.00 1.00 H new ATOM 0 HE3 LYS A 33 7.805 11.837 -3.219 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 9.507 12.707 -4.699 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 9.785 13.248 -3.114 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 10.734 11.998 -3.763 1.00 1.00 H new ATOM 452 N ALA A 34 6.837 7.034 -1.200 1.00 1.00 N ATOM 453 CA ALA A 34 5.999 6.392 -2.225 1.00 1.00 C ATOM 454 C ALA A 34 6.215 4.878 -2.226 1.00 1.00 C ATOM 455 O ALA A 34 6.045 4.230 -3.240 1.00 1.00 O ATOM 456 CB ALA A 34 6.395 6.955 -3.599 1.00 1.00 C ATOM 0 H ALA A 34 7.787 6.669 -1.128 1.00 1.00 H new ATOM 0 HA ALA A 34 4.950 6.595 -2.010 1.00 1.00 H new ATOM 0 HB1 ALA A 34 5.784 6.490 -4.373 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.236 8.033 -3.610 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.447 6.741 -3.790 1.00 1.00 H new ATOM 462 N VAL A 35 6.588 4.349 -1.084 1.00 1.00 N ATOM 463 CA VAL A 35 6.826 2.881 -0.985 1.00 1.00 C ATOM 464 C VAL A 35 5.716 2.222 -0.171 1.00 1.00 C ATOM 465 O VAL A 35 5.325 2.727 0.864 1.00 1.00 O ATOM 466 CB VAL A 35 8.172 2.653 -0.271 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.452 1.151 -0.172 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.295 3.310 -1.080 1.00 1.00 C ATOM 0 H VAL A 35 6.736 4.872 -0.221 1.00 1.00 H new ATOM 0 HA VAL A 35 6.840 2.446 -1.984 1.00 1.00 H new ATOM 0 HB VAL A 35 8.127 3.088 0.727 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.404 0.991 0.333 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.655 0.669 0.394 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.496 0.722 -1.173 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.248 3.150 -0.576 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.332 2.869 -2.076 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.105 4.380 -1.164 1.00 1.00 H new ATOM 478 N CYS A 36 5.232 1.106 -0.648 1.00 1.00 N ATOM 479 CA CYS A 36 4.143 0.405 0.089 1.00 1.00 C ATOM 480 C CYS A 36 4.691 -0.738 0.939 1.00 1.00 C ATOM 481 O CYS A 36 5.364 -1.617 0.437 1.00 1.00 O ATOM 482 CB CYS A 36 3.170 -0.171 -0.934 1.00 1.00 C ATOM 483 SG CYS A 36 1.539 0.612 -1.072 1.00 1.00 S ATOM 0 H CYS A 36 5.541 0.654 -1.508 1.00 1.00 H new ATOM 0 HA CYS A 36 3.652 1.119 0.751 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.647 -0.129 -1.913 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.019 -1.224 -0.698 1.00 1.00 H new ATOM 488 N VAL A 37 4.386 -0.701 2.213 1.00 1.00 N ATOM 489 CA VAL A 37 4.868 -1.776 3.128 1.00 1.00 C ATOM 490 C VAL A 37 3.709 -2.292 3.975 1.00 1.00 C ATOM 491 O VAL A 37 3.123 -1.543 4.736 1.00 1.00 O ATOM 492 CB VAL A 37 5.941 -1.179 4.058 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.049 -2.031 5.328 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.287 -1.184 3.337 1.00 1.00 C ATOM 0 H VAL A 37 3.825 0.027 2.656 1.00 1.00 H new ATOM 0 HA VAL A 37 5.281 -2.599 2.545 1.00 1.00 H new ATOM 0 HB VAL A 37 5.666 -0.159 4.325 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.808 -1.609 5.986 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.088 -2.041 5.842 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.328 -3.050 5.060 1.00 1.00 H new ATOM 0 HG21 VAL A 37 8.051 -0.762 3.990 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.556 -2.208 3.077 1.00 1.00 H new ATOM 0 HG23 VAL A 37 7.216 -0.585 2.429 1.00 1.00 H new ATOM 504 N CYS A 38 3.393 -3.559 3.816 1.00 1.00 N ATOM 505 CA CYS A 38 2.289 -4.141 4.589 1.00 1.00 C ATOM 506 C CYS A 38 2.745 -5.265 5.504 1.00 1.00 C ATOM 507 O CYS A 38 3.768 -5.883 5.283 1.00 1.00 O ATOM 508 CB CYS A 38 1.272 -4.691 3.610 1.00 1.00 C ATOM 509 SG CYS A 38 0.725 -3.603 2.266 1.00 1.00 S ATOM 0 H CYS A 38 3.864 -4.201 3.179 1.00 1.00 H new ATOM 0 HA CYS A 38 1.867 -3.359 5.221 1.00 1.00 H new ATOM 0 HB2 CYS A 38 1.690 -5.593 3.163 1.00 1.00 H new ATOM 0 HB3 CYS A 38 0.391 -4.995 4.176 1.00 1.00 H new ATOM 514 N ARG A 39 1.954 -5.500 6.521 1.00 1.00 N ATOM 515 CA ARG A 39 2.262 -6.553 7.488 1.00 1.00 C ATOM 516 C ARG A 39 1.197 -7.648 7.476 1.00 1.00 C ATOM 517 O ARG A 39 0.047 -7.407 7.128 1.00 1.00 O ATOM 518 CB ARG A 39 2.284 -5.909 8.874 1.00 1.00 C ATOM 519 CG ARG A 39 3.080 -4.605 8.811 1.00 1.00 C ATOM 520 CD ARG A 39 3.341 -4.106 10.235 1.00 1.00 C ATOM 521 NE ARG A 39 3.444 -2.619 10.215 1.00 1.00 N ATOM 522 CZ ARG A 39 4.516 -2.047 10.685 1.00 1.00 C ATOM 523 NH1 ARG A 39 5.650 -2.223 10.064 1.00 1.00 N ATOM 524 NH2 ARG A 39 4.418 -1.317 11.762 1.00 1.00 N ATOM 0 H ARG A 39 1.094 -4.986 6.710 1.00 1.00 H new ATOM 0 HA ARG A 39 3.219 -7.008 7.233 1.00 1.00 H new ATOM 0 HB2 ARG A 39 1.267 -5.712 9.213 1.00 1.00 H new ATOM 0 HB3 ARG A 39 2.734 -6.589 9.597 1.00 1.00 H new ATOM 0 HG2 ARG A 39 4.024 -4.766 8.290 1.00 1.00 H new ATOM 0 HG3 ARG A 39 2.528 -3.855 8.245 1.00 1.00 H new ATOM 0 HD2 ARG A 39 2.534 -4.419 10.898 1.00 1.00 H new ATOM 0 HD3 ARG A 39 4.261 -4.542 10.625 1.00 1.00 H new ATOM 0 HE ARG A 39 2.683 -2.055 9.837 1.00 1.00 H new ATOM 0 HH11 ARG A 39 5.687 -2.801 9.224 1.00 1.00 H new ATOM 0 HH12 ARG A 39 6.499 -1.783 10.418 1.00 1.00 H new ATOM 0 HH21 ARG A 39 3.514 -1.203 12.220 1.00 1.00 H new ATOM 0 HH22 ARG A 39 5.246 -0.861 12.146 1.00 1.00 H new ATOM 538 N ASN A 40 1.608 -8.830 7.859 1.00 1.00 N ATOM 539 CA ASN A 40 0.676 -9.971 7.896 1.00 1.00 C ATOM 540 C ASN A 40 0.286 -10.303 9.334 1.00 1.00 C ATOM 541 O ASN A 40 0.434 -9.410 10.154 1.00 1.00 O ATOM 542 CB ASN A 40 1.384 -11.188 7.287 1.00 1.00 C ATOM 543 CG ASN A 40 2.236 -11.858 8.349 1.00 1.00 C ATOM 544 OD1 ASN A 40 1.790 -12.728 9.072 1.00 1.00 O ATOM 545 ND2 ASN A 40 3.474 -11.484 8.472 1.00 1.00 N ATOM 546 OXT ASN A 40 -0.136 -11.429 9.537 1.00 1.00 O ATOM 0 H ASN A 40 2.562 -9.044 8.149 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.225 -9.717 7.337 1.00 1.00 H new ATOM 0 HB2 ASN A 40 0.649 -11.892 6.896 1.00 1.00 H new ATOM 0 HB3 ASN A 40 2.006 -10.878 6.448 1.00 1.00 H new ATOM 0 HD21 ASN A 40 4.071 -11.920 9.175 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.849 -10.754 7.866 1.00 1.00 H new