USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.127 K(o=-0.13,f=-2.1!) USER MOD Single : A 25 SER OG : rot 93:sc= 1.25 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.974 K(o=-0.97,f=-1.7!) USER MOD Single : A 31 ASN : amide:sc=-0.00376 X(o=-0.0038,f=-0.0038) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot 180:sc= 0.0184 USER MOD Single : A 39 LYS NZ :NH3+ 165:sc= -0.0145 (180deg=-0.189) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 6.867 -3.357 -6.823 1.00 0.00 N ATOM 224 CA LYS A 17 5.562 -3.930 -7.123 1.00 0.00 C ATOM 225 C LYS A 17 5.241 -5.076 -6.171 1.00 0.00 C ATOM 226 O LYS A 17 4.111 -5.211 -5.703 1.00 0.00 O ATOM 227 CB LYS A 17 5.523 -4.426 -8.570 1.00 0.00 C ATOM 228 CG LYS A 17 4.602 -3.614 -9.466 1.00 0.00 C ATOM 229 CD LYS A 17 5.227 -3.360 -10.828 1.00 0.00 C ATOM 230 CE LYS A 17 5.201 -4.609 -11.694 1.00 0.00 C ATOM 231 NZ LYS A 17 6.159 -4.517 -12.830 1.00 0.00 N ATOM 0 HA LYS A 17 4.810 -3.152 -6.992 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.532 -4.400 -8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.201 -5.467 -8.580 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.657 -4.142 -9.592 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.374 -2.662 -8.987 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.691 -2.556 -11.331 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.257 -3.026 -10.700 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.444 -5.479 -11.084 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.193 -4.762 -12.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.111 -5.388 -13.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.912 -3.702 -13.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.124 -4.397 -12.461 1.00 0.00 H new ATOM 245 N VAL A 18 6.245 -5.899 -5.887 1.00 0.00 N ATOM 246 CA VAL A 18 6.071 -7.032 -4.988 1.00 0.00 C ATOM 247 C VAL A 18 6.220 -6.597 -3.537 1.00 0.00 C ATOM 248 O VAL A 18 5.552 -7.122 -2.646 1.00 0.00 O ATOM 249 CB VAL A 18 7.088 -8.151 -5.286 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.695 -9.436 -4.575 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.208 -8.379 -6.787 1.00 0.00 C ATOM 0 H VAL A 18 7.187 -5.802 -6.267 1.00 0.00 H new ATOM 0 HA VAL A 18 5.065 -7.419 -5.152 1.00 0.00 H new ATOM 0 HB VAL A 18 8.062 -7.839 -4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.426 -10.213 -4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.667 -9.263 -3.499 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.710 -9.755 -4.917 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.930 -9.173 -6.978 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.237 -8.668 -7.190 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.542 -7.460 -7.269 1.00 0.00 H new ATOM 261 N ALA A 19 7.097 -5.625 -3.309 1.00 0.00 N ATOM 262 CA ALA A 19 7.332 -5.108 -1.965 1.00 0.00 C ATOM 263 C ALA A 19 6.146 -4.278 -1.489 1.00 0.00 C ATOM 264 O ALA A 19 5.771 -4.321 -0.315 1.00 0.00 O ATOM 265 CB ALA A 19 8.607 -4.280 -1.935 1.00 0.00 C ATOM 0 H ALA A 19 7.656 -5.180 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 19 7.448 -5.954 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.771 -3.900 -0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.452 -4.902 -2.230 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.514 -3.443 -2.627 1.00 0.00 H new ATOM 271 N GLN A 20 5.538 -3.545 -2.415 1.00 0.00 N ATOM 272 CA GLN A 20 4.383 -2.730 -2.098 1.00 0.00 C ATOM 273 C GLN A 20 3.124 -3.545 -2.313 1.00 0.00 C ATOM 274 O GLN A 20 2.070 -3.241 -1.757 1.00 0.00 O ATOM 275 CB GLN A 20 4.356 -1.470 -2.966 1.00 0.00 C ATOM 276 CG GLN A 20 3.254 -0.496 -2.588 1.00 0.00 C ATOM 277 CD GLN A 20 2.098 -0.512 -3.568 1.00 0.00 C ATOM 278 OE1 GLN A 20 2.021 -1.379 -4.440 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.192 0.449 -3.431 1.00 0.00 N ATOM 0 H GLN A 20 5.830 -3.502 -3.391 1.00 0.00 H new ATOM 0 HA GLN A 20 4.441 -2.419 -1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.319 -0.965 -2.889 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.231 -1.760 -4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.884 -0.741 -1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.667 0.511 -2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.296 1.147 -2.694 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.392 0.490 -4.063 1.00 0.00 H new ATOM 288 N GLY A 21 3.249 -4.597 -3.118 1.00 0.00 N ATOM 289 CA GLY A 21 2.123 -5.452 -3.383 1.00 0.00 C ATOM 290 C GLY A 21 1.722 -6.233 -2.154 1.00 0.00 C ATOM 291 O GLY A 21 0.541 -6.490 -1.914 1.00 0.00 O ATOM 0 H GLY A 21 4.113 -4.866 -3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.280 -4.851 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.370 -6.142 -4.190 1.00 0.00 H new ATOM 295 N LEU A 22 2.722 -6.590 -1.365 1.00 0.00 N ATOM 296 CA LEU A 22 2.506 -7.331 -0.131 1.00 0.00 C ATOM 297 C LEU A 22 2.188 -6.369 1.007 1.00 0.00 C ATOM 298 O LEU A 22 1.295 -6.622 1.814 1.00 0.00 O ATOM 299 CB LEU A 22 3.739 -8.168 0.216 1.00 0.00 C ATOM 300 CG LEU A 22 5.018 -7.365 0.463 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.128 -6.976 1.930 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.239 -8.162 0.030 1.00 0.00 C ATOM 0 H LEU A 22 3.700 -6.377 -1.559 1.00 0.00 H new ATOM 0 HA LEU A 22 1.661 -8.004 -0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.520 -8.757 1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.921 -8.872 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 22 4.973 -6.453 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.043 -6.406 2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.268 -6.367 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.151 -7.876 2.544 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.140 -7.576 0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.288 -9.090 0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.165 -8.392 -1.033 1.00 0.00 H new ATOM 314 N CYS A 23 2.920 -5.258 1.059 1.00 0.00 N ATOM 315 CA CYS A 23 2.705 -4.257 2.096 1.00 0.00 C ATOM 316 C CYS A 23 1.303 -3.665 1.987 1.00 0.00 C ATOM 317 O CYS A 23 0.681 -3.329 2.997 1.00 0.00 O ATOM 318 CB CYS A 23 3.754 -3.148 1.989 1.00 0.00 C ATOM 319 SG CYS A 23 4.795 -2.963 3.472 1.00 0.00 S ATOM 0 H CYS A 23 3.663 -5.031 0.398 1.00 0.00 H new ATOM 0 HA CYS A 23 2.803 -4.742 3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.395 -3.351 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.249 -2.202 1.793 1.00 0.00 H new ATOM 324 N ILE A 24 0.809 -3.541 0.758 1.00 0.00 N ATOM 325 CA ILE A 24 -0.516 -2.992 0.520 1.00 0.00 C ATOM 326 C ILE A 24 -1.599 -4.012 0.855 1.00 0.00 C ATOM 327 O ILE A 24 -2.573 -3.691 1.533 1.00 0.00 O ATOM 328 CB ILE A 24 -0.672 -2.524 -0.946 1.00 0.00 C ATOM 329 CG1 ILE A 24 -1.979 -1.745 -1.131 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.610 -3.708 -1.901 1.00 0.00 C ATOM 331 CD1 ILE A 24 -3.221 -2.607 -1.078 1.00 0.00 C ATOM 0 H ILE A 24 1.310 -3.815 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.632 -2.129 1.175 1.00 0.00 H new ATOM 0 HB ILE A 24 0.158 -1.857 -1.179 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.047 -0.980 -0.358 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.949 -1.227 -2.090 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.722 -3.355 -2.926 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.350 -4.212 -1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.414 -4.406 -1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.104 -1.983 -1.217 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.178 -3.356 -1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.277 -3.105 -0.110 1.00 0.00 H new ATOM 343 N SER A 25 -1.427 -5.242 0.379 1.00 0.00 N ATOM 344 CA SER A 25 -2.398 -6.299 0.637 1.00 0.00 C ATOM 345 C SER A 25 -2.486 -6.609 2.128 1.00 0.00 C ATOM 346 O SER A 25 -3.578 -6.683 2.695 1.00 0.00 O ATOM 347 CB SER A 25 -2.023 -7.565 -0.135 1.00 0.00 C ATOM 348 OG SER A 25 -1.940 -7.309 -1.527 1.00 0.00 O ATOM 0 H SER A 25 -0.627 -5.530 -0.185 1.00 0.00 H new ATOM 0 HA SER A 25 -3.373 -5.949 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.067 -7.945 0.226 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.765 -8.341 0.051 1.00 0.00 H new ATOM 0 HG SER A 25 -1.015 -7.089 -1.765 1.00 0.00 H new ATOM 354 N SER A 26 -1.331 -6.795 2.755 1.00 0.00 N ATOM 355 CA SER A 26 -1.270 -7.105 4.180 1.00 0.00 C ATOM 356 C SER A 26 -1.960 -6.028 5.013 1.00 0.00 C ATOM 357 O SER A 26 -2.784 -6.332 5.876 1.00 0.00 O ATOM 358 CB SER A 26 0.185 -7.252 4.627 1.00 0.00 C ATOM 359 OG SER A 26 0.643 -8.580 4.441 1.00 0.00 O ATOM 0 H SER A 26 -0.421 -6.737 2.298 1.00 0.00 H new ATOM 0 HA SER A 26 -1.795 -8.047 4.339 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.814 -6.564 4.061 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.276 -6.976 5.678 1.00 0.00 H new ATOM 0 HG SER A 26 1.576 -8.648 4.732 1.00 0.00 H new ATOM 365 N CYS A 27 -1.614 -4.770 4.757 1.00 0.00 N ATOM 366 CA CYS A 27 -2.197 -3.653 5.495 1.00 0.00 C ATOM 367 C CYS A 27 -3.624 -3.359 5.034 1.00 0.00 C ATOM 368 O CYS A 27 -4.356 -2.625 5.698 1.00 0.00 O ATOM 369 CB CYS A 27 -1.327 -2.405 5.340 1.00 0.00 C ATOM 370 SG CYS A 27 -0.036 -2.243 6.616 1.00 0.00 S ATOM 0 H CYS A 27 -0.935 -4.498 4.046 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.237 -3.935 6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.854 -2.423 4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.966 -1.522 5.369 1.00 0.00 H new ATOM 375 N LYS A 28 -4.019 -3.931 3.900 1.00 0.00 N ATOM 376 CA LYS A 28 -5.362 -3.721 3.369 1.00 0.00 C ATOM 377 C LYS A 28 -6.367 -4.643 4.055 1.00 0.00 C ATOM 378 O LYS A 28 -7.554 -4.329 4.138 1.00 0.00 O ATOM 379 CB LYS A 28 -5.380 -3.960 1.857 1.00 0.00 C ATOM 380 CG LYS A 28 -6.756 -3.795 1.227 1.00 0.00 C ATOM 381 CD LYS A 28 -7.130 -4.997 0.374 1.00 0.00 C ATOM 382 CE LYS A 28 -6.272 -5.080 -0.877 1.00 0.00 C ATOM 383 NZ LYS A 28 -5.922 -6.486 -1.217 1.00 0.00 N ATOM 0 H LYS A 28 -3.430 -4.541 3.333 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.648 -2.688 3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.687 -3.267 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.015 -4.967 1.653 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.501 -3.658 2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.770 -2.894 0.613 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.013 -5.910 0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.181 -4.932 0.092 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.804 -4.626 -1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.359 -4.504 -0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.336 -6.500 -2.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.392 -6.912 -0.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.793 -7.030 -1.383 1.00 0.00 H new ATOM 397 N PHE A 29 -5.884 -5.781 4.545 1.00 0.00 N ATOM 398 CA PHE A 29 -6.740 -6.751 5.224 1.00 0.00 C ATOM 399 C PHE A 29 -7.594 -6.080 6.299 1.00 0.00 C ATOM 400 O PHE A 29 -8.745 -6.460 6.515 1.00 0.00 O ATOM 401 CB PHE A 29 -5.891 -7.857 5.852 1.00 0.00 C ATOM 402 CG PHE A 29 -6.514 -9.220 5.755 1.00 0.00 C ATOM 403 CD1 PHE A 29 -7.780 -9.456 6.267 1.00 0.00 C ATOM 404 CD2 PHE A 29 -5.833 -10.266 5.152 1.00 0.00 C ATOM 405 CE1 PHE A 29 -8.356 -10.709 6.178 1.00 0.00 C ATOM 406 CE2 PHE A 29 -6.404 -11.521 5.060 1.00 0.00 C ATOM 407 CZ PHE A 29 -7.667 -11.744 5.574 1.00 0.00 C ATOM 0 H PHE A 29 -4.903 -6.055 4.485 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.407 -7.186 4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.916 -7.877 5.365 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.718 -7.619 6.902 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.323 -8.651 6.741 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.845 -10.098 4.750 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.344 -10.879 6.580 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.863 -12.327 4.587 1.00 0.00 H new ATOM 0 HZ PHE A 29 -8.115 -12.724 5.504 1.00 0.00 H new ATOM 417 N GLN A 30 -7.025 -5.085 6.971 1.00 0.00 N ATOM 418 CA GLN A 30 -7.741 -4.368 8.022 1.00 0.00 C ATOM 419 C GLN A 30 -8.813 -3.447 7.437 1.00 0.00 C ATOM 420 O GLN A 30 -9.696 -2.979 8.155 1.00 0.00 O ATOM 421 CB GLN A 30 -6.762 -3.557 8.878 1.00 0.00 C ATOM 422 CG GLN A 30 -6.130 -2.383 8.147 1.00 0.00 C ATOM 423 CD GLN A 30 -4.735 -2.065 8.650 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.742 -2.553 8.111 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.654 -1.244 9.691 1.00 0.00 N ATOM 0 H GLN A 30 -6.073 -4.757 6.808 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.236 -5.108 8.651 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.287 -3.185 9.758 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.972 -4.218 9.234 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.086 -2.605 7.081 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.763 -1.504 8.264 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.504 -0.862 10.107 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.742 -0.995 10.075 1.00 0.00 H new ATOM 434 N ASN A 31 -8.733 -3.193 6.133 1.00 0.00 N ATOM 435 CA ASN A 31 -9.700 -2.332 5.459 1.00 0.00 C ATOM 436 C ASN A 31 -9.617 -0.899 5.979 1.00 0.00 C ATOM 437 O ASN A 31 -10.595 -0.154 5.934 1.00 0.00 O ATOM 438 CB ASN A 31 -11.118 -2.873 5.648 1.00 0.00 C ATOM 439 CG ASN A 31 -11.220 -4.353 5.334 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.074 -4.767 4.184 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.472 -5.159 6.360 1.00 0.00 N ATOM 0 H ASN A 31 -8.009 -3.571 5.523 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.459 -2.326 4.396 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.436 -2.700 6.676 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.803 -2.320 5.005 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.552 -6.165 6.211 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.586 -4.772 7.297 1.00 0.00 H new ATOM 448 N CYS A 32 -8.442 -0.519 6.473 1.00 0.00 N ATOM 449 CA CYS A 32 -8.233 0.825 7.001 1.00 0.00 C ATOM 450 C CYS A 32 -6.766 1.234 6.901 1.00 0.00 C ATOM 451 O CYS A 32 -6.302 2.097 7.648 1.00 0.00 O ATOM 452 CB CYS A 32 -8.692 0.897 8.458 1.00 0.00 C ATOM 453 SG CYS A 32 -10.446 1.344 8.668 1.00 0.00 S ATOM 0 H CYS A 32 -7.621 -1.122 6.519 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.824 1.517 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.516 -0.069 8.931 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.077 1.627 8.985 1.00 0.00 H new ATOM 458 N GLY A 33 -6.035 0.611 5.980 1.00 0.00 N ATOM 459 CA GLY A 33 -4.628 0.930 5.813 1.00 0.00 C ATOM 460 C GLY A 33 -4.081 0.502 4.465 1.00 0.00 C ATOM 461 O GLY A 33 -3.984 -0.692 4.179 1.00 0.00 O ATOM 0 H GLY A 33 -6.391 -0.107 5.348 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.488 2.004 5.932 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.055 0.445 6.603 1.00 0.00 H new ATOM 465 N THR A 34 -3.712 1.475 3.637 1.00 0.00 N ATOM 466 CA THR A 34 -3.160 1.189 2.319 1.00 0.00 C ATOM 467 C THR A 34 -1.647 1.379 2.324 1.00 0.00 C ATOM 468 O THR A 34 -1.139 2.366 2.854 1.00 0.00 O ATOM 469 CB THR A 34 -3.798 2.096 1.264 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.380 1.721 -0.037 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.464 3.561 1.448 1.00 0.00 C ATOM 0 H THR A 34 -3.786 2.468 3.857 1.00 0.00 H new ATOM 0 HA THR A 34 -3.383 0.151 2.071 1.00 0.00 H new ATOM 0 HB THR A 34 -4.873 1.969 1.388 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.799 2.311 -0.698 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.949 4.146 0.666 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.818 3.895 2.423 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.384 3.698 1.387 1.00 0.00 H new ATOM 479 N GLY A 35 -0.934 0.424 1.737 1.00 0.00 N ATOM 480 CA GLY A 35 0.514 0.502 1.689 1.00 0.00 C ATOM 481 C GLY A 35 1.014 1.425 0.597 1.00 0.00 C ATOM 482 O GLY A 35 0.583 1.328 -0.554 1.00 0.00 O ATOM 0 H GLY A 35 -1.333 -0.403 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.887 0.850 2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.922 -0.496 1.531 1.00 0.00 H new ATOM 486 N HIS A 36 1.925 2.324 0.955 1.00 0.00 N ATOM 487 CA HIS A 36 2.487 3.268 -0.003 1.00 0.00 C ATOM 488 C HIS A 36 3.985 3.444 0.223 1.00 0.00 C ATOM 489 O HIS A 36 4.475 3.302 1.345 1.00 0.00 O ATOM 490 CB HIS A 36 1.776 4.620 0.105 1.00 0.00 C ATOM 491 CG HIS A 36 1.005 4.989 -1.124 1.00 0.00 C ATOM 492 ND1 HIS A 36 1.454 5.913 -2.045 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.193 4.553 -1.584 1.00 0.00 C ATOM 494 CE1 HIS A 36 0.566 6.029 -3.017 1.00 0.00 C ATOM 495 NE2 HIS A 36 -0.442 5.215 -2.761 1.00 0.00 N ATOM 0 H HIS A 36 2.290 2.418 1.903 1.00 0.00 H new ATOM 0 HA HIS A 36 2.336 2.867 -1.005 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.097 4.597 0.957 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.515 5.395 0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.833 3.821 -1.113 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.650 6.679 -3.875 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.271 5.097 -3.343 1.00 0.00 H new ATOM 504 N CYS A 37 4.708 3.753 -0.849 1.00 0.00 N ATOM 505 CA CYS A 37 6.151 3.947 -0.768 1.00 0.00 C ATOM 506 C CYS A 37 6.484 5.337 -0.233 1.00 0.00 C ATOM 507 O CYS A 37 6.613 6.292 -0.998 1.00 0.00 O ATOM 508 CB CYS A 37 6.795 3.754 -2.145 1.00 0.00 C ATOM 509 SG CYS A 37 6.064 2.411 -3.135 1.00 0.00 S ATOM 0 H CYS A 37 4.318 3.874 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 37 6.552 3.203 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.715 4.686 -2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.858 3.553 -2.011 1.00 0.00 H new ATOM 0 HG CYS A 37 6.676 2.332 -4.279 1.00 0.00 H new ATOM 514 N GLU A 38 6.625 5.441 1.084 1.00 0.00 N ATOM 515 CA GLU A 38 6.946 6.713 1.720 1.00 0.00 C ATOM 516 C GLU A 38 8.451 6.847 1.931 1.00 0.00 C ATOM 517 O GLU A 38 8.976 6.473 2.980 1.00 0.00 O ATOM 518 CB GLU A 38 6.218 6.839 3.060 1.00 0.00 C ATOM 519 CG GLU A 38 5.903 8.275 3.447 1.00 0.00 C ATOM 520 CD GLU A 38 6.447 8.646 4.814 1.00 0.00 C ATOM 521 OE1 GLU A 38 6.627 7.735 5.650 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.693 9.848 5.048 1.00 0.00 O ATOM 0 H GLU A 38 6.522 4.660 1.732 1.00 0.00 H new ATOM 0 HA GLU A 38 6.614 7.515 1.060 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.289 6.271 3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.830 6.387 3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.321 8.949 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.823 8.421 3.439 1.00 0.00 H new ATOM 529 N LYS A 39 9.138 7.381 0.927 1.00 0.00 N ATOM 530 CA LYS A 39 10.583 7.563 1.001 1.00 0.00 C ATOM 531 C LYS A 39 10.989 8.932 0.468 1.00 0.00 C ATOM 532 O LYS A 39 10.142 9.733 0.075 1.00 0.00 O ATOM 533 CB LYS A 39 11.298 6.465 0.210 1.00 0.00 C ATOM 534 CG LYS A 39 10.842 6.362 -1.237 1.00 0.00 C ATOM 535 CD LYS A 39 11.816 5.544 -2.071 1.00 0.00 C ATOM 536 CE LYS A 39 12.697 6.434 -2.930 1.00 0.00 C ATOM 537 NZ LYS A 39 13.487 7.393 -2.109 1.00 0.00 N ATOM 0 H LYS A 39 8.718 7.695 0.052 1.00 0.00 H new ATOM 0 HA LYS A 39 10.877 7.499 2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.371 6.654 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.133 5.507 0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.854 5.904 -1.276 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.747 7.361 -1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.440 4.938 -1.414 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.262 4.855 -2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.375 5.815 -3.518 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.077 6.986 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.249 7.800 -2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.865 8.155 -1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.899 6.895 -1.294 1.00 0.00 H new ATOM 551 N ARG A 40 12.292 9.193 0.459 1.00 0.00 N ATOM 552 CA ARG A 40 12.815 10.464 -0.026 1.00 0.00 C ATOM 553 C ARG A 40 14.288 10.334 -0.401 1.00 0.00 C ATOM 554 O ARG A 40 14.634 10.270 -1.581 1.00 0.00 O ATOM 555 CB ARG A 40 12.640 11.550 1.039 1.00 0.00 C ATOM 556 CG ARG A 40 11.259 12.184 1.041 1.00 0.00 C ATOM 557 CD ARG A 40 11.297 13.608 1.570 1.00 0.00 C ATOM 558 NE ARG A 40 10.701 13.715 2.900 1.00 0.00 N ATOM 559 CZ ARG A 40 11.338 13.405 4.027 1.00 0.00 C ATOM 560 NH1 ARG A 40 12.591 12.971 3.991 1.00 0.00 N ATOM 561 NH2 ARG A 40 10.721 13.534 5.194 1.00 0.00 N ATOM 0 H ARG A 40 13.006 8.540 0.783 1.00 0.00 H new ATOM 0 HA ARG A 40 12.254 10.746 -0.917 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.834 11.119 2.021 1.00 0.00 H new ATOM 0 HB3 ARG A 40 13.387 12.327 0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.856 12.182 0.028 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.584 11.586 1.654 1.00 0.00 H new ATOM 0 HD2 ARG A 40 12.330 13.953 1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.766 14.265 0.881 1.00 0.00 H new ATOM 0 HE ARG A 40 9.739 14.047 2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 40 13.071 12.873 3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.074 12.735 4.858 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.759 13.871 5.228 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.209 13.297 6.058 1.00 0.00 H new ATOM 575 N GLY A 41 15.150 10.292 0.610 1.00 0.00 N ATOM 576 CA GLY A 41 16.575 10.166 0.365 1.00 0.00 C ATOM 577 C GLY A 41 17.034 8.719 0.313 1.00 0.00 C ATOM 578 O GLY A 41 18.229 8.439 0.403 1.00 0.00 O ATOM 0 H GLY A 41 14.887 10.343 1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.822 10.656 -0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.122 10.689 1.149 1.00 0.00 H new ATOM 582 N GLY A 42 16.085 7.797 0.166 1.00 0.00 N ATOM 583 CA GLY A 42 16.423 6.387 0.105 1.00 0.00 C ATOM 584 C GLY A 42 15.889 5.610 1.293 1.00 0.00 C ATOM 585 O GLY A 42 16.474 4.606 1.700 1.00 0.00 O ATOM 0 H GLY A 42 15.089 8.002 0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.022 5.960 -0.814 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.507 6.278 0.061 1.00 0.00 H new ATOM 589 N ARG A 43 14.775 6.075 1.849 1.00 0.00 N ATOM 590 CA ARG A 43 14.160 5.417 2.998 1.00 0.00 C ATOM 591 C ARG A 43 12.796 4.840 2.628 1.00 0.00 C ATOM 592 O ARG A 43 11.766 5.486 2.823 1.00 0.00 O ATOM 593 CB ARG A 43 14.012 6.404 4.158 1.00 0.00 C ATOM 594 CG ARG A 43 13.604 5.747 5.466 1.00 0.00 C ATOM 595 CD ARG A 43 14.732 4.911 6.047 1.00 0.00 C ATOM 596 NE ARG A 43 15.630 5.708 6.881 1.00 0.00 N ATOM 597 CZ ARG A 43 16.622 5.193 7.604 1.00 0.00 C ATOM 598 NH1 ARG A 43 16.849 3.886 7.598 1.00 0.00 N ATOM 599 NH2 ARG A 43 17.391 5.989 8.336 1.00 0.00 N ATOM 0 H ARG A 43 14.279 6.905 1.523 1.00 0.00 H new ATOM 0 HA ARG A 43 14.809 4.598 3.308 1.00 0.00 H new ATOM 0 HB2 ARG A 43 14.958 6.926 4.303 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.270 7.156 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.312 6.514 6.183 1.00 0.00 H new ATOM 0 HG3 ARG A 43 12.731 5.116 5.300 1.00 0.00 H new ATOM 0 HD2 ARG A 43 14.313 4.098 6.640 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.300 4.454 5.236 1.00 0.00 H new ATOM 0 HE ARG A 43 15.488 6.718 6.911 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.262 3.269 7.037 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.611 3.498 8.154 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.222 6.995 8.344 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.151 5.595 8.890 1.00 0.00 H new ATOM 613 N PRO A 44 12.771 3.610 2.086 1.00 0.00 N ATOM 614 CA PRO A 44 11.524 2.948 1.690 1.00 0.00 C ATOM 615 C PRO A 44 10.666 2.556 2.888 1.00 0.00 C ATOM 616 O PRO A 44 10.825 1.472 3.449 1.00 0.00 O ATOM 617 CB PRO A 44 12.005 1.699 0.946 1.00 0.00 C ATOM 618 CG PRO A 44 13.360 1.426 1.499 1.00 0.00 C ATOM 619 CD PRO A 44 13.953 2.770 1.820 1.00 0.00 C ATOM 0 HA PRO A 44 10.891 3.602 1.090 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.333 0.857 1.111 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.044 1.870 -0.130 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.299 0.803 2.391 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.976 0.890 0.777 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.614 2.721 2.685 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.543 3.158 0.989 1.00 0.00 H new ATOM 627 N THR A 45 9.757 3.444 3.275 1.00 0.00 N ATOM 628 CA THR A 45 8.871 3.190 4.405 1.00 0.00 C ATOM 629 C THR A 45 7.508 2.705 3.926 1.00 0.00 C ATOM 630 O THR A 45 7.014 3.140 2.886 1.00 0.00 O ATOM 631 CB THR A 45 8.709 4.456 5.247 1.00 0.00 C ATOM 632 OG1 THR A 45 9.973 4.975 5.621 1.00 0.00 O ATOM 633 CG2 THR A 45 7.911 4.234 6.514 1.00 0.00 C ATOM 0 H THR A 45 9.614 4.347 2.822 1.00 0.00 H new ATOM 0 HA THR A 45 9.319 2.409 5.020 1.00 0.00 H new ATOM 0 HB THR A 45 8.166 5.157 4.613 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.848 5.786 6.158 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.834 5.172 7.064 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.912 3.880 6.258 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.411 3.490 7.134 1.00 0.00 H new ATOM 641 N CYS A 46 6.904 1.801 4.690 1.00 0.00 N ATOM 642 CA CYS A 46 5.597 1.255 4.340 1.00 0.00 C ATOM 643 C CYS A 46 4.488 1.943 5.130 1.00 0.00 C ATOM 644 O CYS A 46 4.174 1.548 6.253 1.00 0.00 O ATOM 645 CB CYS A 46 5.564 -0.252 4.599 1.00 0.00 C ATOM 646 SG CYS A 46 5.854 -1.268 3.114 1.00 0.00 S ATOM 0 H CYS A 46 7.298 1.431 5.555 1.00 0.00 H new ATOM 0 HA CYS A 46 5.428 1.438 3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.317 -0.498 5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.595 -0.516 5.023 1.00 0.00 H new ATOM 651 N VAL A 47 3.894 2.974 4.535 1.00 0.00 N ATOM 652 CA VAL A 47 2.816 3.712 5.182 1.00 0.00 C ATOM 653 C VAL A 47 1.480 3.005 4.982 1.00 0.00 C ATOM 654 O VAL A 47 1.089 2.705 3.855 1.00 0.00 O ATOM 655 CB VAL A 47 2.712 5.149 4.635 1.00 0.00 C ATOM 656 CG1 VAL A 47 3.915 5.972 5.067 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.576 5.137 3.119 1.00 0.00 C ATOM 0 H VAL A 47 4.142 3.316 3.607 1.00 0.00 H new ATOM 0 HA VAL A 47 3.050 3.755 6.246 1.00 0.00 H new ATOM 0 HB VAL A 47 1.817 5.613 5.050 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.825 6.984 4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.958 6.010 6.155 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.826 5.513 4.684 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.504 6.161 2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.449 4.654 2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.678 4.587 2.839 1.00 0.00 H new ATOM 667 N CYS A 48 0.785 2.734 6.083 1.00 0.00 N ATOM 668 CA CYS A 48 -0.504 2.054 6.021 1.00 0.00 C ATOM 669 C CYS A 48 -1.626 2.948 6.542 1.00 0.00 C ATOM 670 O CYS A 48 -1.770 3.143 7.748 1.00 0.00 O ATOM 671 CB CYS A 48 -0.456 0.755 6.826 1.00 0.00 C ATOM 672 SG CYS A 48 0.796 -0.431 6.240 1.00 0.00 S ATOM 0 H CYS A 48 1.092 2.974 7.026 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.711 1.822 4.976 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.255 0.994 7.870 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.437 0.280 6.790 1.00 0.00 H new ATOM 677 N ASP A 49 -2.418 3.484 5.620 1.00 0.00 N ATOM 678 CA ASP A 49 -3.533 4.355 5.977 1.00 0.00 C ATOM 679 C ASP A 49 -4.614 4.313 4.901 1.00 0.00 C ATOM 680 O ASP A 49 -4.379 4.707 3.760 1.00 0.00 O ATOM 681 CB ASP A 49 -3.043 5.792 6.173 1.00 0.00 C ATOM 682 CG ASP A 49 -2.991 6.191 7.635 1.00 0.00 C ATOM 683 OD1 ASP A 49 -2.030 5.792 8.326 1.00 0.00 O ATOM 684 OD2 ASP A 49 -3.912 6.902 8.090 1.00 0.00 O ATOM 0 H ASP A 49 -2.309 3.330 4.618 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.961 3.997 6.913 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.050 5.897 5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.702 6.474 5.636 1.00 0.00 H new ATOM 689 N ARG A 50 -5.793 3.821 5.266 1.00 0.00 N ATOM 690 CA ARG A 50 -6.902 3.723 4.323 1.00 0.00 C ATOM 691 C ARG A 50 -8.234 3.597 5.055 1.00 0.00 C ATOM 692 O ARG A 50 -9.178 2.995 4.544 1.00 0.00 O ATOM 693 CB ARG A 50 -6.703 2.526 3.391 1.00 0.00 C ATOM 694 CG ARG A 50 -7.582 2.561 2.150 1.00 0.00 C ATOM 695 CD ARG A 50 -7.359 1.338 1.275 1.00 0.00 C ATOM 696 NE ARG A 50 -8.472 0.395 1.357 1.00 0.00 N ATOM 697 CZ ARG A 50 -9.612 0.532 0.683 1.00 0.00 C ATOM 698 NH1 ARG A 50 -9.796 1.570 -0.122 1.00 0.00 N ATOM 699 NH2 ARG A 50 -10.572 -0.375 0.815 1.00 0.00 N ATOM 0 H ARG A 50 -6.005 3.485 6.205 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.921 4.637 3.730 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.658 2.487 3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.907 1.609 3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.630 2.612 2.446 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.369 3.463 1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.226 1.652 0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.438 0.839 1.577 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.370 -0.416 1.967 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.062 2.270 -0.228 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -10.672 1.668 -0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.436 -1.176 1.432 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.446 -0.271 0.299 1.00 0.00 H new ATOM 713 N CYS A 51 -8.306 4.163 6.254 1.00 0.00 N ATOM 714 CA CYS A 51 -9.527 4.106 7.047 1.00 0.00 C ATOM 715 C CYS A 51 -10.445 5.278 6.717 1.00 0.00 C ATOM 716 O CYS A 51 -10.008 6.284 6.160 1.00 0.00 O ATOM 717 CB CYS A 51 -9.196 4.105 8.540 1.00 0.00 C ATOM 718 SG CYS A 51 -10.376 3.165 9.562 1.00 0.00 S ATOM 0 H CYS A 51 -7.536 4.665 6.697 1.00 0.00 H new ATOM 0 HA CYS A 51 -10.046 3.180 6.800 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.198 3.689 8.680 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.164 5.135 8.895 1.00 0.00 H new