USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 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 Set 1.1: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 HIS : no HD1:sc=-0.00327 X(o=-0.0033,f=0.00015) USER MOD Set 2.1: A 20 GLN : amide:sc= -2.06 K(o=-2.3,f=-7.9!) USER MOD Set 2.2: A 37 CYS SG : rot 46:sc= -0.278 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 75:sc= 1.27 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 31 ASN : amide:sc= -0.373 X(o=-0.37,f=-0.31) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0929 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 8.161 -4.318 -6.548 1.00 0.00 N ATOM 224 CA LYS A 17 6.791 -4.521 -7.003 1.00 0.00 C ATOM 225 C LYS A 17 6.036 -5.430 -6.040 1.00 0.00 C ATOM 226 O LYS A 17 4.899 -5.147 -5.661 1.00 0.00 O ATOM 227 CB LYS A 17 6.781 -5.120 -8.412 1.00 0.00 C ATOM 228 CG LYS A 17 5.922 -4.342 -9.397 1.00 0.00 C ATOM 229 CD LYS A 17 5.065 -5.269 -10.244 1.00 0.00 C ATOM 230 CE LYS A 17 4.546 -4.565 -11.488 1.00 0.00 C ATOM 231 NZ LYS A 17 3.266 -5.157 -11.967 1.00 0.00 N ATOM 0 HA LYS A 17 6.291 -3.553 -7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.803 -5.161 -8.788 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.419 -6.147 -8.359 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.281 -3.648 -8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.562 -3.743 -10.045 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.649 -6.142 -10.535 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.224 -5.631 -9.652 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.398 -3.507 -11.272 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.293 -4.627 -12.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.945 -4.650 -12.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.413 -6.160 -12.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.545 -5.075 -11.222 1.00 0.00 H new ATOM 245 N VAL A 18 6.682 -6.520 -5.641 1.00 0.00 N ATOM 246 CA VAL A 18 6.079 -7.471 -4.717 1.00 0.00 C ATOM 247 C VAL A 18 6.047 -6.903 -3.303 1.00 0.00 C ATOM 248 O VAL A 18 5.124 -7.173 -2.534 1.00 0.00 O ATOM 249 CB VAL A 18 6.845 -8.808 -4.704 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.029 -9.885 -4.007 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.204 -9.234 -6.120 1.00 0.00 C ATOM 0 H VAL A 18 7.624 -6.766 -5.944 1.00 0.00 H new ATOM 0 HA VAL A 18 5.061 -7.652 -5.062 1.00 0.00 H new ATOM 0 HB VAL A 18 7.771 -8.668 -4.146 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.587 -10.822 -4.008 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.830 -9.582 -2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.085 -10.024 -4.534 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.744 -10.180 -6.089 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.293 -9.355 -6.706 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.833 -8.472 -6.581 1.00 0.00 H new ATOM 261 N ALA A 19 7.061 -6.112 -2.968 1.00 0.00 N ATOM 262 CA ALA A 19 7.153 -5.500 -1.649 1.00 0.00 C ATOM 263 C ALA A 19 5.997 -4.534 -1.408 1.00 0.00 C ATOM 264 O ALA A 19 5.595 -4.301 -0.267 1.00 0.00 O ATOM 265 CB ALA A 19 8.484 -4.781 -1.493 1.00 0.00 C ATOM 0 H ALA A 19 7.832 -5.880 -3.594 1.00 0.00 H new ATOM 0 HA ALA A 19 7.090 -6.293 -0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.539 -4.328 -0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.299 -5.495 -1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.569 -4.004 -2.252 1.00 0.00 H new ATOM 271 N GLN A 20 5.446 -3.993 -2.492 1.00 0.00 N ATOM 272 CA GLN A 20 4.327 -3.075 -2.396 1.00 0.00 C ATOM 273 C GLN A 20 3.035 -3.857 -2.506 1.00 0.00 C ATOM 274 O GLN A 20 1.996 -3.443 -1.992 1.00 0.00 O ATOM 275 CB GLN A 20 4.401 -2.016 -3.498 1.00 0.00 C ATOM 276 CG GLN A 20 3.252 -1.023 -3.465 1.00 0.00 C ATOM 277 CD GLN A 20 3.483 0.103 -2.476 1.00 0.00 C ATOM 278 OE1 GLN A 20 4.213 1.054 -2.759 1.00 0.00 O ATOM 279 NE2 GLN A 20 2.860 0.002 -1.309 1.00 0.00 N ATOM 0 H GLN A 20 5.760 -4.178 -3.445 1.00 0.00 H new ATOM 0 HA GLN A 20 4.364 -2.563 -1.434 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.342 -1.473 -3.406 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.413 -2.513 -4.468 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.110 -0.603 -4.461 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.332 -1.546 -3.206 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.264 -0.803 -1.117 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.977 0.730 -0.604 1.00 0.00 H new ATOM 288 N GLY A 21 3.115 -5.004 -3.171 1.00 0.00 N ATOM 289 CA GLY A 21 1.954 -5.838 -3.323 1.00 0.00 C ATOM 290 C GLY A 21 1.569 -6.497 -2.019 1.00 0.00 C ATOM 291 O GLY A 21 0.393 -6.737 -1.746 1.00 0.00 O ATOM 0 H GLY A 21 3.965 -5.365 -3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.120 -5.239 -3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.151 -6.603 -4.074 1.00 0.00 H new ATOM 295 N LEU A 22 2.580 -6.773 -1.208 1.00 0.00 N ATOM 296 CA LEU A 22 2.378 -7.395 0.094 1.00 0.00 C ATOM 297 C LEU A 22 2.077 -6.339 1.148 1.00 0.00 C ATOM 298 O LEU A 22 1.224 -6.539 2.013 1.00 0.00 O ATOM 299 CB LEU A 22 3.612 -8.205 0.497 1.00 0.00 C ATOM 300 CG LEU A 22 4.905 -7.396 0.626 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.057 -6.853 2.039 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.107 -8.250 0.248 1.00 0.00 C ATOM 0 H LEU A 22 3.555 -6.575 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 22 1.525 -8.070 0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.411 -8.694 1.450 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.767 -8.993 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 22 4.853 -6.551 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.982 -6.281 2.111 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.211 -6.207 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.087 -7.682 2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.018 -7.659 0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.162 -9.114 0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.003 -8.589 -0.783 1.00 0.00 H new ATOM 314 N CYS A 23 2.774 -5.207 1.069 1.00 0.00 N ATOM 315 CA CYS A 23 2.564 -4.122 2.018 1.00 0.00 C ATOM 316 C CYS A 23 1.149 -3.566 1.887 1.00 0.00 C ATOM 317 O CYS A 23 0.535 -3.159 2.873 1.00 0.00 O ATOM 318 CB CYS A 23 3.587 -3.006 1.789 1.00 0.00 C ATOM 319 SG CYS A 23 4.907 -2.935 3.044 1.00 0.00 S ATOM 0 H CYS A 23 3.484 -5.020 0.361 1.00 0.00 H new ATOM 0 HA CYS A 23 2.695 -4.518 3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.041 -3.140 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.066 -2.049 1.771 1.00 0.00 H new ATOM 324 N ILE A 24 0.642 -3.549 0.659 1.00 0.00 N ATOM 325 CA ILE A 24 -0.697 -3.041 0.387 1.00 0.00 C ATOM 326 C ILE A 24 -1.771 -4.049 0.790 1.00 0.00 C ATOM 327 O ILE A 24 -2.754 -3.692 1.437 1.00 0.00 O ATOM 328 CB ILE A 24 -0.870 -2.682 -1.105 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.231 -2.025 -1.343 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.715 -3.920 -1.977 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.479 -0.814 -0.470 1.00 0.00 C ATOM 0 H ILE A 24 1.140 -3.882 -0.166 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.817 -2.139 0.987 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.091 -1.971 -1.379 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.305 -1.729 -2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.016 -2.759 -1.163 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.840 -3.645 -3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.277 -4.347 -1.830 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.471 -4.656 -1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.462 -0.400 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.438 -1.107 0.579 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.715 -0.061 -0.666 1.00 0.00 H new ATOM 343 N SER A 25 -1.584 -5.307 0.399 1.00 0.00 N ATOM 344 CA SER A 25 -2.547 -6.354 0.721 1.00 0.00 C ATOM 345 C SER A 25 -2.593 -6.619 2.223 1.00 0.00 C ATOM 346 O SER A 25 -3.669 -6.695 2.818 1.00 0.00 O ATOM 347 CB SER A 25 -2.195 -7.643 -0.023 1.00 0.00 C ATOM 348 OG SER A 25 -3.147 -8.660 0.239 1.00 0.00 O ATOM 0 H SER A 25 -0.778 -5.624 -0.139 1.00 0.00 H new ATOM 0 HA SER A 25 -3.532 -6.012 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.152 -7.448 -1.095 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.204 -7.982 0.279 1.00 0.00 H new ATOM 0 HG SER A 25 -2.900 -9.473 -0.249 1.00 0.00 H new ATOM 354 N SER A 26 -1.421 -6.764 2.829 1.00 0.00 N ATOM 355 CA SER A 26 -1.323 -7.028 4.261 1.00 0.00 C ATOM 356 C SER A 26 -1.928 -5.889 5.077 1.00 0.00 C ATOM 357 O SER A 26 -2.675 -6.123 6.027 1.00 0.00 O ATOM 358 CB SER A 26 0.138 -7.236 4.662 1.00 0.00 C ATOM 359 OG SER A 26 0.757 -8.213 3.842 1.00 0.00 O ATOM 0 H SER A 26 -0.522 -6.703 2.350 1.00 0.00 H new ATOM 0 HA SER A 26 -1.887 -7.936 4.473 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.679 -6.293 4.581 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.192 -7.546 5.706 1.00 0.00 H new ATOM 0 HG SER A 26 0.937 -7.831 2.957 1.00 0.00 H new ATOM 365 N CYS A 27 -1.595 -4.656 4.708 1.00 0.00 N ATOM 366 CA CYS A 27 -2.103 -3.485 5.417 1.00 0.00 C ATOM 367 C CYS A 27 -3.555 -3.193 5.047 1.00 0.00 C ATOM 368 O CYS A 27 -4.252 -2.473 5.761 1.00 0.00 O ATOM 369 CB CYS A 27 -1.229 -2.267 5.117 1.00 0.00 C ATOM 370 SG CYS A 27 0.423 -2.338 5.884 1.00 0.00 S ATOM 0 H CYS A 27 -0.978 -4.441 3.925 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.067 -3.700 6.485 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.114 -2.171 4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.742 -1.370 5.464 1.00 0.00 H new ATOM 375 N LYS A 28 -4.011 -3.756 3.930 1.00 0.00 N ATOM 376 CA LYS A 28 -5.384 -3.550 3.480 1.00 0.00 C ATOM 377 C LYS A 28 -6.343 -4.499 4.193 1.00 0.00 C ATOM 378 O LYS A 28 -7.539 -4.228 4.293 1.00 0.00 O ATOM 379 CB LYS A 28 -5.482 -3.746 1.964 1.00 0.00 C ATOM 380 CG LYS A 28 -6.896 -3.609 1.422 1.00 0.00 C ATOM 381 CD LYS A 28 -7.514 -4.966 1.118 1.00 0.00 C ATOM 382 CE LYS A 28 -8.918 -5.081 1.690 1.00 0.00 C ATOM 383 NZ LYS A 28 -9.661 -6.233 1.110 1.00 0.00 N ATOM 0 H LYS A 28 -3.452 -4.356 3.323 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.669 -2.527 3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.840 -3.017 1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.098 -4.734 1.708 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.515 -3.081 2.148 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.882 -3.004 0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.546 -5.119 0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.886 -5.754 1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.861 -5.194 2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.466 -4.160 1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.613 -6.277 1.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.738 -6.113 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.151 -7.115 1.319 1.00 0.00 H new ATOM 397 N PHE A 29 -5.813 -5.615 4.687 1.00 0.00 N ATOM 398 CA PHE A 29 -6.624 -6.605 5.389 1.00 0.00 C ATOM 399 C PHE A 29 -7.391 -5.970 6.547 1.00 0.00 C ATOM 400 O PHE A 29 -8.546 -6.312 6.800 1.00 0.00 O ATOM 401 CB PHE A 29 -5.742 -7.741 5.909 1.00 0.00 C ATOM 402 CG PHE A 29 -5.656 -8.912 4.972 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.806 -9.517 4.491 1.00 0.00 C ATOM 404 CD2 PHE A 29 -4.425 -9.407 4.573 1.00 0.00 C ATOM 405 CE1 PHE A 29 -6.729 -10.594 3.628 1.00 0.00 C ATOM 406 CE2 PHE A 29 -4.342 -10.484 3.710 1.00 0.00 C ATOM 407 CZ PHE A 29 -5.495 -11.078 3.238 1.00 0.00 C ATOM 0 H PHE A 29 -4.825 -5.856 4.614 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.347 -7.008 4.680 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.738 -7.357 6.090 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.131 -8.082 6.869 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.773 -9.143 4.794 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.520 -8.946 4.940 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.632 -11.057 3.259 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.376 -10.860 3.406 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.433 -11.920 2.565 1.00 0.00 H new ATOM 417 N GLN A 30 -6.740 -5.048 7.250 1.00 0.00 N ATOM 418 CA GLN A 30 -7.365 -4.373 8.384 1.00 0.00 C ATOM 419 C GLN A 30 -8.451 -3.400 7.922 1.00 0.00 C ATOM 420 O GLN A 30 -9.276 -2.957 8.720 1.00 0.00 O ATOM 421 CB GLN A 30 -6.308 -3.631 9.211 1.00 0.00 C ATOM 422 CG GLN A 30 -5.764 -2.380 8.538 1.00 0.00 C ATOM 423 CD GLN A 30 -4.430 -1.943 9.113 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.425 -2.643 8.982 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.415 -0.781 9.755 1.00 0.00 N ATOM 0 H GLN A 30 -5.784 -4.752 7.056 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.836 -5.133 9.007 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.741 -3.355 10.172 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.480 -4.310 9.417 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.652 -2.566 7.470 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.485 -1.570 8.647 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.272 -0.234 9.839 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.547 -0.435 10.164 1.00 0.00 H new ATOM 434 N ASN A 31 -8.448 -3.073 6.631 1.00 0.00 N ATOM 435 CA ASN A 31 -9.435 -2.154 6.072 1.00 0.00 C ATOM 436 C ASN A 31 -9.282 -0.758 6.667 1.00 0.00 C ATOM 437 O ASN A 31 -10.253 -0.010 6.778 1.00 0.00 O ATOM 438 CB ASN A 31 -10.852 -2.676 6.326 1.00 0.00 C ATOM 439 CG ASN A 31 -11.891 -1.957 5.488 1.00 0.00 C ATOM 440 OD1 ASN A 31 -12.817 -1.344 6.018 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.743 -2.031 4.170 1.00 0.00 N ATOM 0 H ASN A 31 -7.774 -3.431 5.954 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.264 -2.091 4.997 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.888 -3.743 6.107 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.096 -2.559 7.382 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.412 -1.568 3.555 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.960 -2.550 3.773 1.00 0.00 H new ATOM 448 N CYS A 32 -8.056 -0.415 7.050 1.00 0.00 N ATOM 449 CA CYS A 32 -7.773 0.891 7.634 1.00 0.00 C ATOM 450 C CYS A 32 -6.306 1.269 7.443 1.00 0.00 C ATOM 451 O CYS A 32 -5.752 2.047 8.220 1.00 0.00 O ATOM 452 CB CYS A 32 -8.113 0.884 9.127 1.00 0.00 C ATOM 453 SG CYS A 32 -9.824 1.379 9.507 1.00 0.00 S ATOM 0 H CYS A 32 -7.242 -1.024 6.966 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.390 1.631 7.124 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.940 -0.117 9.523 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.429 1.555 9.647 1.00 0.00 H new ATOM 458 N GLY A 33 -5.679 0.713 6.410 1.00 0.00 N ATOM 459 CA GLY A 33 -4.282 1.007 6.149 1.00 0.00 C ATOM 460 C GLY A 33 -3.862 0.685 4.726 1.00 0.00 C ATOM 461 O GLY A 33 -3.802 -0.483 4.342 1.00 0.00 O ATOM 0 H GLY A 33 -6.112 0.066 5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.096 2.063 6.346 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.662 0.439 6.842 1.00 0.00 H new ATOM 465 N THR A 34 -3.555 1.718 3.947 1.00 0.00 N ATOM 466 CA THR A 34 -3.122 1.529 2.569 1.00 0.00 C ATOM 467 C THR A 34 -1.607 1.670 2.467 1.00 0.00 C ATOM 468 O THR A 34 -1.042 2.693 2.854 1.00 0.00 O ATOM 469 CB THR A 34 -3.808 2.540 1.646 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.491 2.276 0.291 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.425 3.976 1.935 1.00 0.00 C ATOM 0 H THR A 34 -3.598 2.692 4.247 1.00 0.00 H new ATOM 0 HA THR A 34 -3.405 0.524 2.254 1.00 0.00 H new ATOM 0 HB THR A 34 -4.875 2.423 1.834 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.940 2.931 -0.284 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.947 4.638 1.244 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.702 4.228 2.959 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.349 4.098 1.810 1.00 0.00 H new ATOM 479 N GLY A 35 -0.953 0.632 1.955 1.00 0.00 N ATOM 480 CA GLY A 35 0.491 0.656 1.822 1.00 0.00 C ATOM 481 C GLY A 35 0.955 1.435 0.608 1.00 0.00 C ATOM 482 O GLY A 35 0.442 1.244 -0.495 1.00 0.00 O ATOM 0 H GLY A 35 -1.399 -0.226 1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.927 1.096 2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.862 -0.367 1.756 1.00 0.00 H new ATOM 486 N HIS A 36 1.929 2.316 0.813 1.00 0.00 N ATOM 487 CA HIS A 36 2.468 3.129 -0.271 1.00 0.00 C ATOM 488 C HIS A 36 3.978 3.283 -0.131 1.00 0.00 C ATOM 489 O HIS A 36 4.499 3.412 0.977 1.00 0.00 O ATOM 490 CB HIS A 36 1.801 4.506 -0.283 1.00 0.00 C ATOM 491 CG HIS A 36 0.462 4.518 -0.954 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.722 4.675 -0.267 1.00 0.00 N ATOM 493 CD2 HIS A 36 0.125 4.394 -2.260 1.00 0.00 C ATOM 494 CE1 HIS A 36 -1.731 4.644 -1.120 1.00 0.00 C ATOM 495 NE2 HIS A 36 -1.244 4.476 -2.335 1.00 0.00 N ATOM 0 H HIS A 36 2.361 2.485 1.721 1.00 0.00 H new ATOM 0 HA HIS A 36 2.257 2.624 -1.214 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.687 4.854 0.744 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.458 5.214 -0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 36 0.805 4.256 -3.087 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.776 4.740 -0.866 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.795 4.417 -3.191 1.00 0.00 H new ATOM 504 N CYS A 37 4.677 3.270 -1.262 1.00 0.00 N ATOM 505 CA CYS A 37 6.128 3.409 -1.264 1.00 0.00 C ATOM 506 C CYS A 37 6.535 4.871 -1.116 1.00 0.00 C ATOM 507 O CYS A 37 6.711 5.581 -2.106 1.00 0.00 O ATOM 508 CB CYS A 37 6.716 2.832 -2.554 1.00 0.00 C ATOM 509 SG CYS A 37 6.007 3.541 -4.076 1.00 0.00 S ATOM 0 H CYS A 37 4.262 3.165 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 37 6.522 2.853 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.793 2.998 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.560 1.753 -2.561 1.00 0.00 H new ATOM 0 HG CYS A 37 5.957 4.836 -3.969 1.00 0.00 H new ATOM 514 N GLU A 38 6.682 5.316 0.128 1.00 0.00 N ATOM 515 CA GLU A 38 7.068 6.695 0.405 1.00 0.00 C ATOM 516 C GLU A 38 8.585 6.834 0.471 1.00 0.00 C ATOM 517 O GLU A 38 9.309 5.838 0.505 1.00 0.00 O ATOM 518 CB GLU A 38 6.443 7.168 1.718 1.00 0.00 C ATOM 519 CG GLU A 38 6.293 8.677 1.812 1.00 0.00 C ATOM 520 CD GLU A 38 7.284 9.304 2.773 1.00 0.00 C ATOM 521 OE1 GLU A 38 8.404 8.767 2.906 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.940 10.332 3.393 1.00 0.00 O ATOM 0 H GLU A 38 6.540 4.742 0.959 1.00 0.00 H new ATOM 0 HA GLU A 38 6.700 7.319 -0.410 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.462 6.706 1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.057 6.820 2.549 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.427 9.114 0.822 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.280 8.918 2.133 1.00 0.00 H new ATOM 529 N LYS A 39 9.059 8.075 0.490 1.00 0.00 N ATOM 530 CA LYS A 39 10.491 8.346 0.553 1.00 0.00 C ATOM 531 C LYS A 39 10.768 9.622 1.341 1.00 0.00 C ATOM 532 O LYS A 39 10.131 10.652 1.116 1.00 0.00 O ATOM 533 CB LYS A 39 11.071 8.467 -0.858 1.00 0.00 C ATOM 534 CG LYS A 39 12.496 7.952 -0.975 1.00 0.00 C ATOM 535 CD LYS A 39 12.782 7.419 -2.371 1.00 0.00 C ATOM 536 CE LYS A 39 14.168 7.823 -2.848 1.00 0.00 C ATOM 537 NZ LYS A 39 14.136 9.079 -3.648 1.00 0.00 N ATOM 0 H LYS A 39 8.473 8.909 0.463 1.00 0.00 H new ATOM 0 HA LYS A 39 10.972 7.512 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.436 7.916 -1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.045 9.513 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.195 8.755 -0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.660 7.162 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.698 6.332 -2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.032 7.796 -3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.823 7.957 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.593 7.020 -3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.100 9.320 -3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.531 8.943 -4.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.754 9.852 -3.066 1.00 0.00 H new ATOM 551 N ARG A 40 11.721 9.549 2.265 1.00 0.00 N ATOM 552 CA ARG A 40 12.078 10.702 3.084 1.00 0.00 C ATOM 553 C ARG A 40 13.526 11.121 2.838 1.00 0.00 C ATOM 554 O ARG A 40 13.795 11.999 2.019 1.00 0.00 O ATOM 555 CB ARG A 40 11.857 10.391 4.567 1.00 0.00 C ATOM 556 CG ARG A 40 10.390 10.315 4.959 1.00 0.00 C ATOM 557 CD ARG A 40 9.955 11.548 5.737 1.00 0.00 C ATOM 558 NE ARG A 40 9.968 12.750 4.908 1.00 0.00 N ATOM 559 CZ ARG A 40 9.315 13.869 5.215 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.598 13.943 6.330 1.00 0.00 N ATOM 561 NH2 ARG A 40 9.379 14.918 4.405 1.00 0.00 N ATOM 0 H ARG A 40 12.259 8.706 2.465 1.00 0.00 H new ATOM 0 HA ARG A 40 11.432 11.533 2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.338 9.443 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.346 11.158 5.168 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.778 10.215 4.063 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.220 9.424 5.563 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.952 11.392 6.133 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.617 11.690 6.592 1.00 0.00 H new ATOM 0 HE ARG A 40 10.509 12.731 4.043 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.545 13.140 6.957 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.100 14.803 6.560 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.928 14.867 3.547 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.879 15.775 4.640 1.00 0.00 H new ATOM 575 N GLY A 41 14.458 10.487 3.546 1.00 0.00 N ATOM 576 CA GLY A 41 15.862 10.811 3.380 1.00 0.00 C ATOM 577 C GLY A 41 16.528 9.965 2.313 1.00 0.00 C ATOM 578 O GLY A 41 17.665 9.523 2.481 1.00 0.00 O ATOM 0 H GLY A 41 14.265 9.756 4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.960 11.865 3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.380 10.668 4.329 1.00 0.00 H new ATOM 582 N GLY A 42 15.817 9.732 1.214 1.00 0.00 N ATOM 583 CA GLY A 42 16.358 8.928 0.138 1.00 0.00 C ATOM 584 C GLY A 42 16.209 7.445 0.405 1.00 0.00 C ATOM 585 O GLY A 42 17.016 6.639 -0.055 1.00 0.00 O ATOM 0 H GLY A 42 14.875 10.087 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.851 9.181 -0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.413 9.167 0.002 1.00 0.00 H new ATOM 589 N ARG A 43 15.172 7.086 1.155 1.00 0.00 N ATOM 590 CA ARG A 43 14.919 5.689 1.489 1.00 0.00 C ATOM 591 C ARG A 43 13.427 5.369 1.402 1.00 0.00 C ATOM 592 O ARG A 43 12.588 6.193 1.760 1.00 0.00 O ATOM 593 CB ARG A 43 15.442 5.382 2.894 1.00 0.00 C ATOM 594 CG ARG A 43 16.589 4.386 2.911 1.00 0.00 C ATOM 595 CD ARG A 43 16.854 3.862 4.315 1.00 0.00 C ATOM 596 NE ARG A 43 18.277 3.883 4.646 1.00 0.00 N ATOM 597 CZ ARG A 43 18.795 3.300 5.724 1.00 0.00 C ATOM 598 NH1 ARG A 43 18.013 2.651 6.577 1.00 0.00 N ATOM 599 NH2 ARG A 43 20.100 3.367 5.951 1.00 0.00 N ATOM 0 H ARG A 43 14.494 7.742 1.543 1.00 0.00 H new ATOM 0 HA ARG A 43 15.445 5.064 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.771 6.310 3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.624 4.992 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.358 3.552 2.248 1.00 0.00 H new ATOM 0 HG3 ARG A 43 17.490 4.861 2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.305 4.466 5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 43 16.477 2.843 4.399 1.00 0.00 H new ATOM 0 HE ARG A 43 18.910 4.373 4.014 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.009 2.597 6.408 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.416 2.206 7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 43 20.706 3.865 5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 43 20.498 2.920 6.777 1.00 0.00 H new ATOM 613 N PRO A 44 13.078 4.160 0.923 1.00 0.00 N ATOM 614 CA PRO A 44 11.680 3.740 0.793 1.00 0.00 C ATOM 615 C PRO A 44 11.014 3.510 2.145 1.00 0.00 C ATOM 616 O PRO A 44 11.687 3.268 3.147 1.00 0.00 O ATOM 617 CB PRO A 44 11.774 2.426 0.013 1.00 0.00 C ATOM 618 CG PRO A 44 13.135 1.904 0.315 1.00 0.00 C ATOM 619 CD PRO A 44 14.015 3.114 0.475 1.00 0.00 C ATOM 0 HA PRO A 44 11.072 4.500 0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.002 1.723 0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.641 2.590 -1.056 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.130 1.302 1.224 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.495 1.263 -0.490 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.805 2.942 1.206 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.501 3.384 -0.462 1.00 0.00 H new ATOM 627 N THR A 45 9.687 3.586 2.166 1.00 0.00 N ATOM 628 CA THR A 45 8.928 3.386 3.395 1.00 0.00 C ATOM 629 C THR A 45 7.538 2.836 3.093 1.00 0.00 C ATOM 630 O THR A 45 6.887 3.259 2.138 1.00 0.00 O ATOM 631 CB THR A 45 8.812 4.701 4.167 1.00 0.00 C ATOM 632 OG1 THR A 45 10.091 5.264 4.397 1.00 0.00 O ATOM 633 CG2 THR A 45 8.130 4.548 5.510 1.00 0.00 C ATOM 0 H THR A 45 9.115 3.785 1.345 1.00 0.00 H new ATOM 0 HA THR A 45 9.461 2.659 4.007 1.00 0.00 H new ATOM 0 HB THR A 45 8.203 5.351 3.539 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.994 6.105 4.891 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.080 5.518 6.005 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.121 4.163 5.364 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.697 3.853 6.129 1.00 0.00 H new ATOM 641 N CYS A 46 7.091 1.889 3.911 1.00 0.00 N ATOM 642 CA CYS A 46 5.778 1.281 3.730 1.00 0.00 C ATOM 643 C CYS A 46 4.740 1.949 4.627 1.00 0.00 C ATOM 644 O CYS A 46 4.438 1.458 5.714 1.00 0.00 O ATOM 645 CB CYS A 46 5.842 -0.219 4.031 1.00 0.00 C ATOM 646 SG CYS A 46 5.959 -1.271 2.546 1.00 0.00 S ATOM 0 H CYS A 46 7.618 1.526 4.705 1.00 0.00 H new ATOM 0 HA CYS A 46 5.479 1.424 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.703 -0.414 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.954 -0.504 4.596 1.00 0.00 H new ATOM 651 N VAL A 47 4.195 3.069 4.162 1.00 0.00 N ATOM 652 CA VAL A 47 3.188 3.799 4.922 1.00 0.00 C ATOM 653 C VAL A 47 1.817 3.154 4.768 1.00 0.00 C ATOM 654 O VAL A 47 1.273 3.089 3.666 1.00 0.00 O ATOM 655 CB VAL A 47 3.105 5.273 4.478 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.414 5.992 4.768 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.750 5.368 3.001 1.00 0.00 C ATOM 0 H VAL A 47 4.434 3.490 3.264 1.00 0.00 H new ATOM 0 HA VAL A 47 3.491 3.762 5.969 1.00 0.00 H new ATOM 0 HB VAL A 47 2.315 5.761 5.048 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.337 7.031 4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.620 5.956 5.838 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.225 5.505 4.226 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.696 6.416 2.706 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.515 4.864 2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.785 4.892 2.827 1.00 0.00 H new ATOM 667 N CYS A 48 1.265 2.671 5.877 1.00 0.00 N ATOM 668 CA CYS A 48 -0.042 2.023 5.858 1.00 0.00 C ATOM 669 C CYS A 48 -1.080 2.842 6.619 1.00 0.00 C ATOM 670 O CYS A 48 -1.076 2.883 7.848 1.00 0.00 O ATOM 671 CB CYS A 48 0.058 0.620 6.456 1.00 0.00 C ATOM 672 SG CYS A 48 1.192 -0.488 5.559 1.00 0.00 S ATOM 0 H CYS A 48 1.701 2.716 6.798 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.365 1.950 4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.388 0.700 7.492 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.935 0.171 6.472 1.00 0.00 H new ATOM 677 N ASP A 49 -1.971 3.488 5.874 1.00 0.00 N ATOM 678 CA ASP A 49 -3.025 4.304 6.469 1.00 0.00 C ATOM 679 C ASP A 49 -4.206 4.433 5.513 1.00 0.00 C ATOM 680 O ASP A 49 -4.066 4.956 4.411 1.00 0.00 O ATOM 681 CB ASP A 49 -2.486 5.691 6.826 1.00 0.00 C ATOM 682 CG ASP A 49 -3.118 6.250 8.086 1.00 0.00 C ATOM 683 OD1 ASP A 49 -2.615 5.946 9.188 1.00 0.00 O ATOM 684 OD2 ASP A 49 -4.116 6.993 7.971 1.00 0.00 O ATOM 0 H ASP A 49 -1.985 3.462 4.854 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.366 3.813 7.380 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.406 5.635 6.959 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.670 6.374 5.997 1.00 0.00 H new ATOM 689 N ARG A 50 -5.366 3.936 5.932 1.00 0.00 N ATOM 690 CA ARG A 50 -6.561 3.991 5.098 1.00 0.00 C ATOM 691 C ARG A 50 -7.823 3.815 5.934 1.00 0.00 C ATOM 692 O ARG A 50 -8.798 3.214 5.484 1.00 0.00 O ATOM 693 CB ARG A 50 -6.502 2.915 4.011 1.00 0.00 C ATOM 694 CG ARG A 50 -7.489 3.138 2.877 1.00 0.00 C ATOM 695 CD ARG A 50 -7.647 1.890 2.023 1.00 0.00 C ATOM 696 NE ARG A 50 -8.432 2.146 0.817 1.00 0.00 N ATOM 697 CZ ARG A 50 -9.761 2.209 0.798 1.00 0.00 C ATOM 698 NH1 ARG A 50 -10.457 2.040 1.915 1.00 0.00 N ATOM 699 NH2 ARG A 50 -10.397 2.444 -0.342 1.00 0.00 N ATOM 0 H ARG A 50 -5.503 3.493 6.840 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.595 4.973 4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.493 2.880 3.601 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.696 1.943 4.464 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.457 3.425 3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.149 3.966 2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.662 1.516 1.742 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.129 1.108 2.610 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.932 2.284 -0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.973 1.861 2.795 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.476 2.090 1.894 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.867 2.576 -1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.416 2.492 -0.357 1.00 0.00 H new ATOM 713 N CYS A 51 -7.802 4.340 7.154 1.00 0.00 N ATOM 714 CA CYS A 51 -8.949 4.234 8.044 1.00 0.00 C ATOM 715 C CYS A 51 -9.870 5.440 7.892 1.00 0.00 C ATOM 716 O CYS A 51 -10.187 6.122 8.868 1.00 0.00 O ATOM 717 CB CYS A 51 -8.488 4.103 9.496 1.00 0.00 C ATOM 718 SG CYS A 51 -9.604 3.112 10.543 1.00 0.00 S ATOM 0 H CYS A 51 -7.005 4.841 7.547 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.508 3.339 7.770 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.496 3.652 9.512 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.392 5.100 9.927 1.00 0.00 H new