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 Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 25 SER OG : rot 97:sc= 0.00585 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= -3.25 K(o=-3.2,f=-2.7!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.24) 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=-0.019) USER MOD Single : A 37 CYS SG : rot 44:sc= -0.175 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 8.474 -3.094 -5.704 1.00 0.00 N ATOM 224 CA LYS A 17 7.220 -3.518 -6.316 1.00 0.00 C ATOM 225 C LYS A 17 6.554 -4.607 -5.484 1.00 0.00 C ATOM 226 O LYS A 17 5.347 -4.569 -5.242 1.00 0.00 O ATOM 227 CB LYS A 17 7.469 -4.025 -7.738 1.00 0.00 C ATOM 228 CG LYS A 17 7.403 -2.933 -8.794 1.00 0.00 C ATOM 229 CD LYS A 17 6.069 -2.939 -9.521 1.00 0.00 C ATOM 230 CE LYS A 17 5.968 -4.101 -10.496 1.00 0.00 C ATOM 231 NZ LYS A 17 5.400 -3.680 -11.806 1.00 0.00 N ATOM 0 HA LYS A 17 6.553 -2.657 -6.357 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.449 -4.500 -7.779 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.733 -4.793 -7.975 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.558 -1.962 -8.324 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.211 -3.072 -9.513 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.259 -3.001 -8.795 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.943 -2.000 -10.059 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.957 -4.532 -10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.344 -4.884 -10.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.348 -4.501 -12.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.446 -3.292 -11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.009 -2.952 -12.230 1.00 0.00 H new ATOM 245 N VAL A 18 7.348 -5.578 -5.047 1.00 0.00 N ATOM 246 CA VAL A 18 6.838 -6.677 -4.239 1.00 0.00 C ATOM 247 C VAL A 18 6.596 -6.228 -2.803 1.00 0.00 C ATOM 248 O VAL A 18 5.676 -6.705 -2.139 1.00 0.00 O ATOM 249 CB VAL A 18 7.807 -7.874 -4.236 1.00 0.00 C ATOM 250 CG1 VAL A 18 7.134 -9.107 -3.654 1.00 0.00 C ATOM 251 CG2 VAL A 18 8.317 -8.150 -5.643 1.00 0.00 C ATOM 0 H VAL A 18 8.349 -5.626 -5.240 1.00 0.00 H new ATOM 0 HA VAL A 18 5.895 -6.990 -4.687 1.00 0.00 H new ATOM 0 HB VAL A 18 8.661 -7.625 -3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.835 -9.942 -3.661 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.823 -8.902 -2.629 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.260 -9.362 -4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.000 -8.999 -5.622 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.475 -8.378 -6.297 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.841 -7.271 -6.019 1.00 0.00 H new ATOM 261 N ALA A 19 7.427 -5.304 -2.334 1.00 0.00 N ATOM 262 CA ALA A 19 7.303 -4.783 -0.979 1.00 0.00 C ATOM 263 C ALA A 19 6.038 -3.946 -0.827 1.00 0.00 C ATOM 264 O ALA A 19 5.503 -3.800 0.274 1.00 0.00 O ATOM 265 CB ALA A 19 8.530 -3.959 -0.616 1.00 0.00 C ATOM 0 H ALA A 19 8.194 -4.901 -2.873 1.00 0.00 H new ATOM 0 HA ALA A 19 7.232 -5.629 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.424 -3.576 0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.420 -4.586 -0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.626 -3.124 -1.311 1.00 0.00 H new ATOM 271 N GLN A 20 5.543 -3.418 -1.944 1.00 0.00 N ATOM 272 CA GLN A 20 4.332 -2.621 -1.934 1.00 0.00 C ATOM 273 C GLN A 20 3.144 -3.517 -2.215 1.00 0.00 C ATOM 274 O GLN A 20 2.020 -3.224 -1.813 1.00 0.00 O ATOM 275 CB GLN A 20 4.412 -1.498 -2.974 1.00 0.00 C ATOM 276 CG GLN A 20 4.427 -1.993 -4.412 1.00 0.00 C ATOM 277 CD GLN A 20 4.172 -0.884 -5.411 1.00 0.00 C ATOM 278 OE1 GLN A 20 4.710 0.216 -5.288 1.00 0.00 O ATOM 279 NE2 GLN A 20 3.344 -1.167 -6.411 1.00 0.00 N ATOM 0 H GLN A 20 5.967 -3.531 -2.865 1.00 0.00 H new ATOM 0 HA GLN A 20 4.216 -2.161 -0.953 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.562 -0.829 -2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.312 -0.911 -2.792 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.392 -2.453 -4.624 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.670 -2.768 -4.534 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.919 -2.092 -6.475 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.133 -0.459 -7.114 1.00 0.00 H new ATOM 288 N GLY A 21 3.411 -4.626 -2.900 1.00 0.00 N ATOM 289 CA GLY A 21 2.360 -5.559 -3.209 1.00 0.00 C ATOM 290 C GLY A 21 1.896 -6.295 -1.975 1.00 0.00 C ATOM 291 O GLY A 21 0.713 -6.605 -1.820 1.00 0.00 O ATOM 0 H GLY A 21 4.336 -4.888 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.519 -5.028 -3.655 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.714 -6.276 -3.950 1.00 0.00 H new ATOM 295 N LEU A 22 2.842 -6.556 -1.088 1.00 0.00 N ATOM 296 CA LEU A 22 2.559 -7.243 0.164 1.00 0.00 C ATOM 297 C LEU A 22 2.075 -6.250 1.211 1.00 0.00 C ATOM 298 O LEU A 22 1.155 -6.539 1.976 1.00 0.00 O ATOM 299 CB LEU A 22 3.809 -7.970 0.667 1.00 0.00 C ATOM 300 CG LEU A 22 5.012 -7.071 0.958 1.00 0.00 C ATOM 301 CD1 LEU A 22 4.976 -6.579 2.396 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.311 -7.812 0.678 1.00 0.00 C ATOM 0 H LEU A 22 3.822 -6.300 -1.213 1.00 0.00 H new ATOM 0 HA LEU A 22 1.774 -7.979 -0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.553 -8.513 1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.102 -8.712 -0.075 1.00 0.00 H new ATOM 0 HG LEU A 22 4.962 -6.205 0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.840 -5.941 2.584 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.061 -6.010 2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.001 -7.433 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.156 -7.157 0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.369 -8.697 1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.340 -8.113 -0.369 1.00 0.00 H new ATOM 314 N CYS A 23 2.693 -5.071 1.234 1.00 0.00 N ATOM 315 CA CYS A 23 2.312 -4.035 2.182 1.00 0.00 C ATOM 316 C CYS A 23 0.880 -3.581 1.923 1.00 0.00 C ATOM 317 O CYS A 23 0.113 -3.344 2.856 1.00 0.00 O ATOM 318 CB CYS A 23 3.264 -2.841 2.078 1.00 0.00 C ATOM 319 SG CYS A 23 4.664 -2.897 3.242 1.00 0.00 S ATOM 0 H CYS A 23 3.456 -4.813 0.608 1.00 0.00 H new ATOM 0 HA CYS A 23 2.375 -4.449 3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.654 -2.789 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.699 -1.925 2.250 1.00 0.00 H new ATOM 324 N ILE A 24 0.527 -3.465 0.646 1.00 0.00 N ATOM 325 CA ILE A 24 -0.810 -3.040 0.257 1.00 0.00 C ATOM 326 C ILE A 24 -1.847 -4.114 0.569 1.00 0.00 C ATOM 327 O ILE A 24 -2.892 -3.823 1.148 1.00 0.00 O ATOM 328 CB ILE A 24 -0.877 -2.687 -1.244 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.242 -2.092 -1.593 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.599 -3.915 -2.098 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.558 -0.819 -0.838 1.00 0.00 C ATOM 0 H ILE A 24 1.151 -3.660 -0.137 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.037 -2.147 0.840 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.110 -1.942 -1.455 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.278 -1.888 -2.663 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.016 -2.831 -1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.651 -3.644 -3.153 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.396 -4.299 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.342 -4.683 -1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.541 -0.454 -1.136 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.555 -1.021 0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.806 -0.064 -1.067 1.00 0.00 H new ATOM 343 N SER A 25 -1.558 -5.353 0.183 1.00 0.00 N ATOM 344 CA SER A 25 -2.477 -6.460 0.424 1.00 0.00 C ATOM 345 C SER A 25 -2.651 -6.721 1.917 1.00 0.00 C ATOM 346 O SER A 25 -3.769 -6.712 2.434 1.00 0.00 O ATOM 347 CB SER A 25 -1.972 -7.728 -0.270 1.00 0.00 C ATOM 348 OG SER A 25 -2.269 -7.706 -1.655 1.00 0.00 O ATOM 0 H SER A 25 -0.697 -5.615 -0.297 1.00 0.00 H new ATOM 0 HA SER A 25 -3.447 -6.184 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.895 -7.820 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.430 -8.604 0.189 1.00 0.00 H new ATOM 0 HG SER A 25 -1.486 -7.390 -2.152 1.00 0.00 H new ATOM 354 N SER A 26 -1.539 -6.960 2.603 1.00 0.00 N ATOM 355 CA SER A 26 -1.563 -7.235 4.036 1.00 0.00 C ATOM 356 C SER A 26 -2.250 -6.113 4.810 1.00 0.00 C ATOM 357 O SER A 26 -2.869 -6.354 5.847 1.00 0.00 O ATOM 358 CB SER A 26 -0.139 -7.430 4.560 1.00 0.00 C ATOM 359 OG SER A 26 -0.101 -8.413 5.581 1.00 0.00 O ATOM 0 H SER A 26 -0.607 -6.969 2.189 1.00 0.00 H new ATOM 0 HA SER A 26 -2.135 -8.150 4.188 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.516 -7.727 3.741 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.242 -6.485 4.947 1.00 0.00 H new ATOM 0 HG SER A 26 0.820 -8.520 5.898 1.00 0.00 H new ATOM 365 N CYS A 27 -2.133 -4.886 4.312 1.00 0.00 N ATOM 366 CA CYS A 27 -2.742 -3.737 4.976 1.00 0.00 C ATOM 367 C CYS A 27 -4.162 -3.478 4.471 1.00 0.00 C ATOM 368 O CYS A 27 -4.906 -2.704 5.072 1.00 0.00 O ATOM 369 CB CYS A 27 -1.876 -2.493 4.778 1.00 0.00 C ATOM 370 SG CYS A 27 -0.273 -2.567 5.643 1.00 0.00 S ATOM 0 H CYS A 27 -1.625 -4.662 3.456 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.806 -3.965 6.040 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.697 -2.352 3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.426 -1.619 5.127 1.00 0.00 H new ATOM 375 N LYS A 28 -4.539 -4.130 3.375 1.00 0.00 N ATOM 376 CA LYS A 28 -5.876 -3.960 2.816 1.00 0.00 C ATOM 377 C LYS A 28 -6.877 -4.860 3.535 1.00 0.00 C ATOM 378 O LYS A 28 -8.066 -4.549 3.605 1.00 0.00 O ATOM 379 CB LYS A 28 -5.878 -4.273 1.318 1.00 0.00 C ATOM 380 CG LYS A 28 -7.111 -3.756 0.591 1.00 0.00 C ATOM 381 CD LYS A 28 -6.738 -2.874 -0.592 1.00 0.00 C ATOM 382 CE LYS A 28 -7.507 -1.562 -0.577 1.00 0.00 C ATOM 383 NZ LYS A 28 -6.638 -0.405 -0.930 1.00 0.00 N ATOM 0 H LYS A 28 -3.942 -4.777 2.859 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.172 -2.921 2.958 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.988 -3.838 0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.811 -5.352 1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.708 -4.599 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.732 -3.190 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.668 -2.669 -0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.942 -3.405 -1.521 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.338 -1.620 -1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.937 -1.405 0.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.199 0.470 -0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.859 -0.334 -0.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.248 -0.542 -1.884 1.00 0.00 H new ATOM 397 N PHE A 29 -6.385 -5.975 4.065 1.00 0.00 N ATOM 398 CA PHE A 29 -7.235 -6.922 4.777 1.00 0.00 C ATOM 399 C PHE A 29 -7.804 -6.302 6.051 1.00 0.00 C ATOM 400 O PHE A 29 -8.889 -6.672 6.498 1.00 0.00 O ATOM 401 CB PHE A 29 -6.446 -8.187 5.122 1.00 0.00 C ATOM 402 CG PHE A 29 -7.306 -9.410 5.262 1.00 0.00 C ATOM 403 CD1 PHE A 29 -7.972 -9.673 6.450 1.00 0.00 C ATOM 404 CD2 PHE A 29 -7.448 -10.298 4.208 1.00 0.00 C ATOM 405 CE1 PHE A 29 -8.764 -10.798 6.581 1.00 0.00 C ATOM 406 CE2 PHE A 29 -8.239 -11.425 4.335 1.00 0.00 C ATOM 407 CZ PHE A 29 -8.897 -11.675 5.523 1.00 0.00 C ATOM 0 H PHE A 29 -5.403 -6.245 4.015 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.066 -7.184 4.122 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.701 -8.364 4.347 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.904 -8.025 6.054 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.871 -8.991 7.282 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.935 -10.108 3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.279 -10.991 7.511 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -8.342 -12.109 3.506 1.00 0.00 H new ATOM 0 HZ PHE A 29 -9.515 -12.555 5.624 1.00 0.00 H new ATOM 417 N GLN A 30 -7.066 -5.361 6.634 1.00 0.00 N ATOM 418 CA GLN A 30 -7.505 -4.699 7.859 1.00 0.00 C ATOM 419 C GLN A 30 -8.618 -3.685 7.581 1.00 0.00 C ATOM 420 O GLN A 30 -9.212 -3.138 8.510 1.00 0.00 O ATOM 421 CB GLN A 30 -6.322 -4.016 8.552 1.00 0.00 C ATOM 422 CG GLN A 30 -5.696 -2.893 7.741 1.00 0.00 C ATOM 423 CD GLN A 30 -5.224 -1.741 8.608 1.00 0.00 C ATOM 424 OE1 GLN A 30 -4.089 -1.280 8.483 1.00 0.00 O ATOM 425 NE2 GLN A 30 -6.093 -1.272 9.494 1.00 0.00 N ATOM 0 H GLN A 30 -6.165 -5.041 6.280 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.909 -5.464 8.522 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.656 -3.616 9.510 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.559 -4.764 8.768 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.852 -3.286 7.174 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.422 -2.524 7.017 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.023 -1.684 9.563 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.831 -0.499 10.106 1.00 0.00 H new ATOM 434 N ASN A 31 -8.905 -3.446 6.302 1.00 0.00 N ATOM 435 CA ASN A 31 -9.955 -2.506 5.909 1.00 0.00 C ATOM 436 C ASN A 31 -9.792 -1.158 6.608 1.00 0.00 C ATOM 437 O ASN A 31 -10.776 -0.480 6.904 1.00 0.00 O ATOM 438 CB ASN A 31 -11.332 -3.092 6.227 1.00 0.00 C ATOM 439 CG ASN A 31 -11.589 -4.396 5.498 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.383 -5.478 6.048 1.00 0.00 O ATOM 441 ND2 ASN A 31 -12.039 -4.299 4.253 1.00 0.00 N ATOM 0 H ASN A 31 -8.425 -3.891 5.519 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.868 -2.342 4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.414 -3.258 7.301 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.102 -2.370 5.956 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.228 -5.143 3.712 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.195 -3.381 3.837 1.00 0.00 H new ATOM 448 N CYS A 32 -8.546 -0.778 6.866 1.00 0.00 N ATOM 449 CA CYS A 32 -8.250 0.488 7.529 1.00 0.00 C ATOM 450 C CYS A 32 -6.769 0.833 7.401 1.00 0.00 C ATOM 451 O CYS A 32 -6.187 1.457 8.288 1.00 0.00 O ATOM 452 CB CYS A 32 -8.637 0.413 9.009 1.00 0.00 C ATOM 453 SG CYS A 32 -10.331 0.977 9.375 1.00 0.00 S ATOM 0 H CYS A 32 -7.722 -1.329 6.626 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.834 1.270 7.044 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.529 -0.617 9.348 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.934 1.014 9.586 1.00 0.00 H new ATOM 458 N GLY A 33 -6.160 0.417 6.293 1.00 0.00 N ATOM 459 CA GLY A 33 -4.750 0.687 6.077 1.00 0.00 C ATOM 460 C GLY A 33 -4.337 0.574 4.620 1.00 0.00 C ATOM 461 O GLY A 33 -4.371 -0.512 4.045 1.00 0.00 O ATOM 0 H GLY A 33 -6.617 -0.101 5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.519 1.690 6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.158 -0.009 6.671 1.00 0.00 H new ATOM 465 N THR A 34 -3.930 1.693 4.026 1.00 0.00 N ATOM 466 CA THR A 34 -3.493 1.697 2.634 1.00 0.00 C ATOM 467 C THR A 34 -1.972 1.744 2.562 1.00 0.00 C ATOM 468 O THR A 34 -1.337 2.584 3.200 1.00 0.00 O ATOM 469 CB THR A 34 -4.091 2.885 1.878 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.745 2.830 0.506 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.638 4.227 2.411 1.00 0.00 C ATOM 0 H THR A 34 -3.894 2.603 4.484 1.00 0.00 H new ATOM 0 HA THR A 34 -3.844 0.779 2.163 1.00 0.00 H new ATOM 0 HB THR A 34 -5.169 2.803 2.019 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.138 3.597 0.039 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.100 5.024 1.829 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.934 4.322 3.456 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.553 4.302 2.333 1.00 0.00 H new ATOM 479 N GLY A 35 -1.394 0.829 1.792 1.00 0.00 N ATOM 480 CA GLY A 35 0.049 0.774 1.661 1.00 0.00 C ATOM 481 C GLY A 35 0.590 1.808 0.694 1.00 0.00 C ATOM 482 O GLY A 35 0.152 1.887 -0.454 1.00 0.00 O ATOM 0 H GLY A 35 -1.900 0.124 1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.504 0.925 2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.341 -0.220 1.324 1.00 0.00 H new ATOM 486 N HIS A 36 1.550 2.600 1.161 1.00 0.00 N ATOM 487 CA HIS A 36 2.161 3.634 0.336 1.00 0.00 C ATOM 488 C HIS A 36 3.683 3.556 0.417 1.00 0.00 C ATOM 489 O HIS A 36 4.255 3.504 1.507 1.00 0.00 O ATOM 490 CB HIS A 36 1.681 5.018 0.778 1.00 0.00 C ATOM 491 CG HIS A 36 0.663 5.619 -0.141 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.697 5.484 0.051 1.00 0.00 N ATOM 493 CD2 HIS A 36 0.810 6.362 -1.263 1.00 0.00 C ATOM 494 CE1 HIS A 36 -1.340 6.117 -0.914 1.00 0.00 C ATOM 495 NE2 HIS A 36 -0.449 6.658 -1.724 1.00 0.00 N ATOM 0 H HIS A 36 1.922 2.544 2.109 1.00 0.00 H new ATOM 0 HA HIS A 36 1.860 3.470 -0.699 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.256 4.944 1.779 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.539 5.687 0.844 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.744 6.666 -1.712 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.413 6.181 -1.022 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -0.661 7.207 -2.557 1.00 0.00 H new ATOM 504 N CYS A 37 4.332 3.545 -0.744 1.00 0.00 N ATOM 505 CA CYS A 37 5.786 3.468 -0.804 1.00 0.00 C ATOM 506 C CYS A 37 6.409 4.860 -0.803 1.00 0.00 C ATOM 507 O CYS A 37 6.587 5.472 -1.857 1.00 0.00 O ATOM 508 CB CYS A 37 6.225 2.700 -2.052 1.00 0.00 C ATOM 509 SG CYS A 37 5.556 3.368 -3.611 1.00 0.00 S ATOM 0 H CYS A 37 3.874 3.588 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 37 6.132 2.937 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.314 2.705 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.916 1.660 -1.953 1.00 0.00 H new ATOM 0 HG CYS A 37 5.658 4.664 -3.607 1.00 0.00 H new ATOM 514 N GLU A 38 6.743 5.353 0.384 1.00 0.00 N ATOM 515 CA GLU A 38 7.351 6.670 0.522 1.00 0.00 C ATOM 516 C GLU A 38 8.858 6.593 0.305 1.00 0.00 C ATOM 517 O GLU A 38 9.462 5.532 0.457 1.00 0.00 O ATOM 518 CB GLU A 38 7.050 7.254 1.904 1.00 0.00 C ATOM 519 CG GLU A 38 6.982 8.772 1.921 1.00 0.00 C ATOM 520 CD GLU A 38 7.006 9.340 3.327 1.00 0.00 C ATOM 521 OE1 GLU A 38 8.027 9.158 4.023 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.003 9.966 3.732 1.00 0.00 O ATOM 0 H GLU A 38 6.603 4.859 1.265 1.00 0.00 H new ATOM 0 HA GLU A 38 6.923 7.324 -0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.102 6.852 2.260 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.819 6.925 2.604 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.821 9.176 1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.072 9.097 1.417 1.00 0.00 H new ATOM 529 N LYS A 39 9.461 7.722 -0.051 1.00 0.00 N ATOM 530 CA LYS A 39 10.899 7.774 -0.288 1.00 0.00 C ATOM 531 C LYS A 39 11.421 9.202 -0.166 1.00 0.00 C ATOM 532 O LYS A 39 11.050 10.078 -0.948 1.00 0.00 O ATOM 533 CB LYS A 39 11.230 7.216 -1.673 1.00 0.00 C ATOM 534 CG LYS A 39 10.353 7.777 -2.781 1.00 0.00 C ATOM 535 CD LYS A 39 11.031 7.670 -4.137 1.00 0.00 C ATOM 536 CE LYS A 39 10.015 7.582 -5.263 1.00 0.00 C ATOM 537 NZ LYS A 39 9.548 6.185 -5.482 1.00 0.00 N ATOM 0 H LYS A 39 8.978 8.611 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 39 11.388 7.162 0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.273 7.432 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.126 6.131 -1.653 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.405 7.239 -2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.122 8.821 -2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.674 8.536 -4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.673 6.789 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.161 8.218 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.458 7.965 -6.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.856 6.168 -6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.359 5.582 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.102 5.828 -4.613 1.00 0.00 H new ATOM 551 N ARG A 40 12.285 9.430 0.819 1.00 0.00 N ATOM 552 CA ARG A 40 12.858 10.753 1.038 1.00 0.00 C ATOM 553 C ARG A 40 14.321 10.788 0.603 1.00 0.00 C ATOM 554 O ARG A 40 14.635 11.208 -0.510 1.00 0.00 O ATOM 555 CB ARG A 40 12.731 11.153 2.511 1.00 0.00 C ATOM 556 CG ARG A 40 11.306 11.465 2.935 1.00 0.00 C ATOM 557 CD ARG A 40 11.267 12.548 4.001 1.00 0.00 C ATOM 558 NE ARG A 40 10.139 13.458 3.817 1.00 0.00 N ATOM 559 CZ ARG A 40 10.051 14.657 4.389 1.00 0.00 C ATOM 560 NH1 ARG A 40 11.022 15.093 5.183 1.00 0.00 N ATOM 561 NH2 ARG A 40 8.992 15.422 4.168 1.00 0.00 N ATOM 0 H ARG A 40 12.603 8.718 1.476 1.00 0.00 H new ATOM 0 HA ARG A 40 12.303 11.470 0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.118 10.346 3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 40 13.356 12.026 2.697 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.729 11.786 2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.832 10.560 3.316 1.00 0.00 H new ATOM 0 HD2 ARG A 40 11.202 12.085 4.986 1.00 0.00 H new ATOM 0 HD3 ARG A 40 12.198 13.115 3.976 1.00 0.00 H new ATOM 0 HE ARG A 40 9.373 13.157 3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 40 11.840 14.509 5.357 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.950 16.012 5.619 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.243 15.093 3.559 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.926 16.340 4.607 1.00 0.00 H new ATOM 575 N GLY A 41 15.211 10.338 1.483 1.00 0.00 N ATOM 576 CA GLY A 41 16.627 10.322 1.163 1.00 0.00 C ATOM 577 C GLY A 41 17.055 9.018 0.517 1.00 0.00 C ATOM 578 O GLY A 41 18.181 8.560 0.719 1.00 0.00 O ATOM 0 H GLY A 41 14.977 9.985 2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.855 11.150 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.205 10.481 2.073 1.00 0.00 H new ATOM 582 N GLY A 42 16.155 8.415 -0.253 1.00 0.00 N ATOM 583 CA GLY A 42 16.463 7.159 -0.909 1.00 0.00 C ATOM 584 C GLY A 42 16.118 5.964 -0.043 1.00 0.00 C ATOM 585 O GLY A 42 16.769 4.923 -0.122 1.00 0.00 O ATOM 0 H GLY A 42 15.218 8.774 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.913 7.097 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.524 7.131 -1.158 1.00 0.00 H new ATOM 589 N ARG A 43 15.094 6.119 0.790 1.00 0.00 N ATOM 590 CA ARG A 43 14.665 5.045 1.681 1.00 0.00 C ATOM 591 C ARG A 43 13.200 4.684 1.436 1.00 0.00 C ATOM 592 O ARG A 43 12.308 5.504 1.652 1.00 0.00 O ATOM 593 CB ARG A 43 14.859 5.461 3.140 1.00 0.00 C ATOM 594 CG ARG A 43 16.233 5.116 3.694 1.00 0.00 C ATOM 595 CD ARG A 43 17.010 6.362 4.091 1.00 0.00 C ATOM 596 NE ARG A 43 16.603 6.868 5.401 1.00 0.00 N ATOM 597 CZ ARG A 43 15.765 7.889 5.583 1.00 0.00 C ATOM 598 NH1 ARG A 43 15.241 8.529 4.544 1.00 0.00 N ATOM 599 NH2 ARG A 43 15.452 8.274 6.813 1.00 0.00 N ATOM 0 H ARG A 43 14.546 6.976 0.867 1.00 0.00 H new ATOM 0 HA ARG A 43 15.277 4.167 1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 43 14.701 6.536 3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.098 4.977 3.752 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.122 4.465 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.797 4.558 2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 43 18.076 6.135 4.105 1.00 0.00 H new ATOM 0 HD3 ARG A 43 16.859 7.138 3.340 1.00 0.00 H new ATOM 0 HE ARG A 43 16.985 6.411 6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.479 8.241 3.595 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.601 9.309 4.695 1.00 0.00 H new ATOM 0 HH21 ARG A 43 15.852 7.789 7.616 1.00 0.00 H new ATOM 0 HH22 ARG A 43 14.811 9.055 6.955 1.00 0.00 H new ATOM 613 N PRO A 44 12.927 3.446 0.982 1.00 0.00 N ATOM 614 CA PRO A 44 11.561 2.990 0.713 1.00 0.00 C ATOM 615 C PRO A 44 10.798 2.660 1.993 1.00 0.00 C ATOM 616 O PRO A 44 11.044 1.633 2.626 1.00 0.00 O ATOM 617 CB PRO A 44 11.775 1.729 -0.121 1.00 0.00 C ATOM 618 CG PRO A 44 13.087 1.195 0.339 1.00 0.00 C ATOM 619 CD PRO A 44 13.925 2.395 0.694 1.00 0.00 C ATOM 0 HA PRO A 44 10.963 3.753 0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.974 1.007 0.039 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.791 1.956 -1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.960 0.539 1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.564 0.605 -0.444 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.560 2.198 1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.583 2.681 -0.127 1.00 0.00 H new ATOM 627 N THR A 45 9.874 3.538 2.368 1.00 0.00 N ATOM 628 CA THR A 45 9.075 3.339 3.571 1.00 0.00 C ATOM 629 C THR A 45 7.758 2.645 3.242 1.00 0.00 C ATOM 630 O THR A 45 7.143 2.918 2.211 1.00 0.00 O ATOM 631 CB THR A 45 8.800 4.680 4.255 1.00 0.00 C ATOM 632 OG1 THR A 45 9.998 5.422 4.401 1.00 0.00 O ATOM 633 CG2 THR A 45 8.178 4.535 5.626 1.00 0.00 C ATOM 0 H THR A 45 9.660 4.394 1.856 1.00 0.00 H new ATOM 0 HA THR A 45 9.641 2.702 4.250 1.00 0.00 H new ATOM 0 HB THR A 45 8.092 5.197 3.607 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.802 6.277 4.839 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.009 5.523 6.055 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.227 4.009 5.540 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.849 3.969 6.272 1.00 0.00 H new ATOM 641 N CYS A 46 7.331 1.746 4.122 1.00 0.00 N ATOM 642 CA CYS A 46 6.087 1.013 3.923 1.00 0.00 C ATOM 643 C CYS A 46 5.021 1.464 4.918 1.00 0.00 C ATOM 644 O CYS A 46 4.817 0.830 5.953 1.00 0.00 O ATOM 645 CB CYS A 46 6.330 -0.493 4.057 1.00 0.00 C ATOM 646 SG CYS A 46 5.916 -1.451 2.563 1.00 0.00 S ATOM 0 H CYS A 46 7.828 1.508 4.980 1.00 0.00 H new ATOM 0 HA CYS A 46 5.726 1.226 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.379 -0.660 4.303 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.742 -0.872 4.893 1.00 0.00 H new ATOM 651 N VAL A 47 4.345 2.562 4.597 1.00 0.00 N ATOM 652 CA VAL A 47 3.298 3.093 5.464 1.00 0.00 C ATOM 653 C VAL A 47 1.987 2.347 5.247 1.00 0.00 C ATOM 654 O VAL A 47 1.806 1.682 4.229 1.00 0.00 O ATOM 655 CB VAL A 47 3.071 4.596 5.216 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.300 5.396 5.617 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.713 4.849 3.759 1.00 0.00 C ATOM 0 H VAL A 47 4.502 3.101 3.745 1.00 0.00 H new ATOM 0 HA VAL A 47 3.631 2.953 6.492 1.00 0.00 H new ATOM 0 HB VAL A 47 2.235 4.925 5.834 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.120 6.455 5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.506 5.240 6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.156 5.067 5.029 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.556 5.916 3.603 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.526 4.504 3.120 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.800 4.308 3.509 1.00 0.00 H new ATOM 667 N CYS A 48 1.076 2.458 6.208 1.00 0.00 N ATOM 668 CA CYS A 48 -0.215 1.785 6.109 1.00 0.00 C ATOM 669 C CYS A 48 -1.273 2.487 6.955 1.00 0.00 C ATOM 670 O CYS A 48 -1.264 2.397 8.182 1.00 0.00 O ATOM 671 CB CYS A 48 -0.085 0.325 6.540 1.00 0.00 C ATOM 672 SG CYS A 48 0.581 -0.771 5.245 1.00 0.00 S ATOM 0 H CYS A 48 1.206 3.004 7.060 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.533 1.825 5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.562 0.271 7.416 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.065 -0.042 6.844 1.00 0.00 H new ATOM 677 N ASP A 49 -2.187 3.184 6.284 1.00 0.00 N ATOM 678 CA ASP A 49 -3.260 3.902 6.967 1.00 0.00 C ATOM 679 C ASP A 49 -4.407 4.191 6.007 1.00 0.00 C ATOM 680 O ASP A 49 -4.218 4.848 4.986 1.00 0.00 O ATOM 681 CB ASP A 49 -2.731 5.208 7.561 1.00 0.00 C ATOM 682 CG ASP A 49 -3.741 5.882 8.469 1.00 0.00 C ATOM 683 OD1 ASP A 49 -4.741 6.420 7.948 1.00 0.00 O ATOM 684 OD2 ASP A 49 -3.534 5.871 9.700 1.00 0.00 O ATOM 0 H ASP A 49 -2.206 3.267 5.268 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.633 3.273 7.775 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.820 5.005 8.124 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.462 5.889 6.753 1.00 0.00 H new ATOM 689 N ARG A 50 -5.594 3.684 6.326 1.00 0.00 N ATOM 690 CA ARG A 50 -6.761 3.890 5.475 1.00 0.00 C ATOM 691 C ARG A 50 -8.054 3.648 6.243 1.00 0.00 C ATOM 692 O ARG A 50 -8.998 3.059 5.716 1.00 0.00 O ATOM 693 CB ARG A 50 -6.695 2.966 4.258 1.00 0.00 C ATOM 694 CG ARG A 50 -7.795 3.224 3.237 1.00 0.00 C ATOM 695 CD ARG A 50 -8.464 1.931 2.797 1.00 0.00 C ATOM 696 NE ARG A 50 -9.309 2.125 1.623 1.00 0.00 N ATOM 697 CZ ARG A 50 -10.481 2.755 1.648 1.00 0.00 C ATOM 698 NH1 ARG A 50 -10.949 3.254 2.786 1.00 0.00 N ATOM 699 NH2 ARG A 50 -11.188 2.888 0.534 1.00 0.00 N ATOM 0 H ARG A 50 -5.773 3.130 7.164 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.754 4.927 5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.726 3.085 3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.758 1.931 4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.541 3.893 3.666 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.375 3.731 2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.701 1.185 2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.066 1.537 3.616 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.982 1.756 0.730 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.410 3.155 3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.848 3.736 2.800 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.834 2.507 -0.343 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -12.086 3.371 0.555 1.00 0.00 H new ATOM 713 N CYS A 51 -8.093 4.102 7.489 1.00 0.00 N ATOM 714 CA CYS A 51 -9.278 3.927 8.319 1.00 0.00 C ATOM 715 C CYS A 51 -10.160 5.171 8.282 1.00 0.00 C ATOM 716 O CYS A 51 -9.873 6.168 8.945 1.00 0.00 O ATOM 717 CB CYS A 51 -8.877 3.612 9.761 1.00 0.00 C ATOM 718 SG CYS A 51 -10.057 2.539 10.642 1.00 0.00 S ATOM 0 H CYS A 51 -7.323 4.591 7.945 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.849 3.089 7.918 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.898 3.133 9.758 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.772 4.547 10.311 1.00 0.00 H new