USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=8 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 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 ASN : amide:sc= -2.26 K(o=-2.3,f=-8.7!) USER MOD Single : A 17 LYS NZ :NH3+ -110:sc= -0.0191 (180deg=-0.716) USER MOD Single : A 20 GLN : amide:sc= -0.684 K(o=-0.68,f=-2.9!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -79:sc= 0.703 USER MOD Single : A 30 GLN : amide:sc= 1.13 K(o=1.1,f=-0.32) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.0743 F(o=-1.1,f=-0.074) USER MOD Single : A 37 CYS SG : rot 46:sc= -0.195 USER MOD Single : A 39 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.751) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 8.223 -2.903 -6.234 1.00 0.00 N ATOM 224 CA LYS A 17 6.898 -3.198 -6.768 1.00 0.00 C ATOM 225 C LYS A 17 6.242 -4.336 -5.992 1.00 0.00 C ATOM 226 O LYS A 17 5.061 -4.267 -5.649 1.00 0.00 O ATOM 227 CB LYS A 17 6.992 -3.561 -8.251 1.00 0.00 C ATOM 228 CG LYS A 17 5.914 -2.915 -9.105 1.00 0.00 C ATOM 229 CD LYS A 17 6.067 -3.287 -10.571 1.00 0.00 C ATOM 230 CE LYS A 17 5.634 -4.721 -10.830 1.00 0.00 C ATOM 231 NZ LYS A 17 6.789 -5.660 -10.828 1.00 0.00 N ATOM 0 HA LYS A 17 6.281 -2.306 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.970 -3.262 -8.628 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.927 -4.644 -8.356 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.932 -3.227 -8.750 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.963 -1.832 -8.996 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.472 -2.610 -11.183 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.106 -3.159 -10.873 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.917 -5.027 -10.068 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.122 -4.778 -11.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.959 -6.004 -11.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.637 -5.167 -10.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.580 -6.466 -10.206 1.00 0.00 H new ATOM 245 N VAL A 18 7.014 -5.380 -5.718 1.00 0.00 N ATOM 246 CA VAL A 18 6.508 -6.531 -4.981 1.00 0.00 C ATOM 247 C VAL A 18 6.462 -6.240 -3.485 1.00 0.00 C ATOM 248 O VAL A 18 5.604 -6.754 -2.769 1.00 0.00 O ATOM 249 CB VAL A 18 7.374 -7.780 -5.225 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.684 -9.024 -4.685 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.685 -7.933 -6.706 1.00 0.00 C ATOM 0 H VAL A 18 7.993 -5.453 -5.995 1.00 0.00 H new ATOM 0 HA VAL A 18 5.499 -6.725 -5.345 1.00 0.00 H new ATOM 0 HB VAL A 18 8.316 -7.656 -4.691 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.312 -9.896 -4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.520 -8.913 -3.613 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.726 -9.156 -5.187 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.298 -8.821 -6.859 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.754 -8.034 -7.265 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.226 -7.054 -7.057 1.00 0.00 H new ATOM 261 N ALA A 19 7.391 -5.411 -3.023 1.00 0.00 N ATOM 262 CA ALA A 19 7.457 -5.047 -1.614 1.00 0.00 C ATOM 263 C ALA A 19 6.263 -4.188 -1.213 1.00 0.00 C ATOM 264 O ALA A 19 5.832 -4.204 -0.058 1.00 0.00 O ATOM 265 CB ALA A 19 8.758 -4.316 -1.320 1.00 0.00 C ATOM 0 H ALA A 19 8.109 -4.978 -3.604 1.00 0.00 H new ATOM 0 HA ALA A 19 7.426 -5.963 -1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.795 -4.049 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.601 -4.963 -1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.811 -3.411 -1.925 1.00 0.00 H new ATOM 271 N GLN A 20 5.712 -3.457 -2.179 1.00 0.00 N ATOM 272 CA GLN A 20 4.559 -2.615 -1.926 1.00 0.00 C ATOM 273 C GLN A 20 3.296 -3.401 -2.210 1.00 0.00 C ATOM 274 O GLN A 20 2.236 -3.123 -1.650 1.00 0.00 O ATOM 275 CB GLN A 20 4.608 -1.355 -2.794 1.00 0.00 C ATOM 276 CG GLN A 20 4.499 -1.634 -4.284 1.00 0.00 C ATOM 277 CD GLN A 20 4.698 -0.388 -5.126 1.00 0.00 C ATOM 278 OE1 GLN A 20 5.702 -0.252 -5.825 1.00 0.00 O ATOM 279 NE2 GLN A 20 3.740 0.528 -5.062 1.00 0.00 N ATOM 0 H GLN A 20 6.049 -3.435 -3.141 1.00 0.00 H new ATOM 0 HA GLN A 20 4.567 -2.304 -0.881 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.797 -0.689 -2.498 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.542 -0.827 -2.600 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.241 -2.381 -4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.520 -2.061 -4.499 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.925 0.373 -4.469 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.819 1.387 -5.606 1.00 0.00 H new ATOM 288 N GLY A 21 3.423 -4.400 -3.080 1.00 0.00 N ATOM 289 CA GLY A 21 2.290 -5.222 -3.409 1.00 0.00 C ATOM 290 C GLY A 21 1.822 -6.020 -2.214 1.00 0.00 C ATOM 291 O GLY A 21 0.628 -6.260 -2.032 1.00 0.00 O ATOM 0 H GLY A 21 4.290 -4.648 -3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.476 -4.594 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.554 -5.900 -4.220 1.00 0.00 H new ATOM 295 N LEU A 22 2.781 -6.412 -1.391 1.00 0.00 N ATOM 296 CA LEU A 22 2.501 -7.175 -0.185 1.00 0.00 C ATOM 297 C LEU A 22 2.160 -6.237 0.966 1.00 0.00 C ATOM 298 O LEU A 22 1.243 -6.501 1.742 1.00 0.00 O ATOM 299 CB LEU A 22 3.701 -8.050 0.186 1.00 0.00 C ATOM 300 CG LEU A 22 4.994 -7.287 0.477 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.082 -6.928 1.952 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.202 -8.110 0.055 1.00 0.00 C ATOM 0 H LEU A 22 3.770 -6.212 -1.539 1.00 0.00 H new ATOM 0 HA LEU A 22 1.645 -7.822 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.442 -8.643 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.886 -8.750 -0.628 1.00 0.00 H new ATOM 0 HG LEU A 22 4.987 -6.363 -0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.009 -6.386 2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.233 -6.301 2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.068 -7.839 2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.114 -7.553 0.269 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.213 -9.050 0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.146 -8.318 -1.014 1.00 0.00 H new ATOM 314 N CYS A 23 2.901 -5.135 1.068 1.00 0.00 N ATOM 315 CA CYS A 23 2.663 -4.159 2.124 1.00 0.00 C ATOM 316 C CYS A 23 1.261 -3.567 2.002 1.00 0.00 C ATOM 317 O CYS A 23 0.619 -3.254 3.004 1.00 0.00 O ATOM 318 CB CYS A 23 3.709 -3.043 2.064 1.00 0.00 C ATOM 319 SG CYS A 23 4.741 -2.907 3.559 1.00 0.00 S ATOM 0 H CYS A 23 3.666 -4.899 0.436 1.00 0.00 H new ATOM 0 HA CYS A 23 2.745 -4.668 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.356 -3.213 1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.201 -2.093 1.899 1.00 0.00 H new ATOM 324 N ILE A 24 0.794 -3.417 0.765 1.00 0.00 N ATOM 325 CA ILE A 24 -0.526 -2.862 0.507 1.00 0.00 C ATOM 326 C ILE A 24 -1.619 -3.897 0.761 1.00 0.00 C ATOM 327 O ILE A 24 -2.618 -3.605 1.416 1.00 0.00 O ATOM 328 CB ILE A 24 -0.633 -2.336 -0.943 1.00 0.00 C ATOM 329 CG1 ILE A 24 -1.949 -1.575 -1.150 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.503 -3.478 -1.942 1.00 0.00 C ATOM 331 CD1 ILE A 24 -3.175 -2.462 -1.181 1.00 0.00 C ATOM 0 H ILE A 24 1.314 -3.674 -0.074 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.667 -2.029 1.195 1.00 0.00 H new ATOM 0 HB ILE A 24 0.189 -1.641 -1.115 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.063 -0.843 -0.351 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.892 -1.019 -2.086 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.581 -3.085 -2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.464 -3.964 -1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.299 -4.203 -1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.064 -1.849 -1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.086 -3.178 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.260 -2.999 -0.236 1.00 0.00 H new ATOM 343 N SER A 25 -1.427 -5.106 0.240 1.00 0.00 N ATOM 344 CA SER A 25 -2.407 -6.172 0.417 1.00 0.00 C ATOM 345 C SER A 25 -2.545 -6.552 1.890 1.00 0.00 C ATOM 346 O SER A 25 -3.656 -6.670 2.410 1.00 0.00 O ATOM 347 CB SER A 25 -2.009 -7.401 -0.404 1.00 0.00 C ATOM 348 OG SER A 25 -2.718 -7.446 -1.630 1.00 0.00 O ATOM 0 H SER A 25 -0.606 -5.370 -0.305 1.00 0.00 H new ATOM 0 HA SER A 25 -3.371 -5.804 0.066 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.937 -7.379 -0.601 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.210 -8.306 0.169 1.00 0.00 H new ATOM 0 HG SER A 25 -2.445 -8.239 -2.137 1.00 0.00 H new ATOM 354 N SER A 26 -1.411 -6.747 2.552 1.00 0.00 N ATOM 355 CA SER A 26 -1.400 -7.119 3.962 1.00 0.00 C ATOM 356 C SER A 26 -2.078 -6.056 4.824 1.00 0.00 C ATOM 357 O SER A 26 -2.927 -6.371 5.658 1.00 0.00 O ATOM 358 CB SER A 26 0.036 -7.337 4.441 1.00 0.00 C ATOM 359 OG SER A 26 0.765 -6.122 4.438 1.00 0.00 O ATOM 0 H SER A 26 -0.485 -6.654 2.134 1.00 0.00 H new ATOM 0 HA SER A 26 -1.960 -8.048 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.027 -7.757 5.447 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.531 -8.063 3.797 1.00 0.00 H new ATOM 0 HG SER A 26 1.052 -5.915 3.524 1.00 0.00 H new ATOM 365 N CYS A 27 -1.695 -4.799 4.623 1.00 0.00 N ATOM 366 CA CYS A 27 -2.267 -3.698 5.392 1.00 0.00 C ATOM 367 C CYS A 27 -3.698 -3.395 4.954 1.00 0.00 C ATOM 368 O CYS A 27 -4.447 -2.735 5.675 1.00 0.00 O ATOM 369 CB CYS A 27 -1.399 -2.446 5.255 1.00 0.00 C ATOM 370 SG CYS A 27 0.016 -2.399 6.402 1.00 0.00 S ATOM 0 H CYS A 27 -0.994 -4.518 3.937 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.293 -4.002 6.438 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.027 -2.384 4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.019 -1.566 5.423 1.00 0.00 H new ATOM 375 N LYS A 28 -4.076 -3.880 3.776 1.00 0.00 N ATOM 376 CA LYS A 28 -5.422 -3.656 3.257 1.00 0.00 C ATOM 377 C LYS A 28 -6.404 -4.673 3.834 1.00 0.00 C ATOM 378 O LYS A 28 -7.611 -4.430 3.872 1.00 0.00 O ATOM 379 CB LYS A 28 -5.424 -3.737 1.729 1.00 0.00 C ATOM 380 CG LYS A 28 -6.796 -3.524 1.109 1.00 0.00 C ATOM 381 CD LYS A 28 -7.559 -4.833 0.982 1.00 0.00 C ATOM 382 CE LYS A 28 -9.012 -4.675 1.401 1.00 0.00 C ATOM 383 NZ LYS A 28 -9.593 -5.956 1.889 1.00 0.00 N ATOM 0 H LYS A 28 -3.472 -4.429 3.164 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.739 -2.658 3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.736 -2.990 1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.045 -4.713 1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.368 -2.826 1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.685 -3.069 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.513 -5.183 -0.049 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.082 -5.594 1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.083 -3.922 2.186 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.596 -4.311 0.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.584 -5.805 2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.549 -6.668 1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.052 -6.291 2.712 1.00 0.00 H new ATOM 397 N PHE A 29 -5.882 -5.813 4.277 1.00 0.00 N ATOM 398 CA PHE A 29 -6.713 -6.869 4.850 1.00 0.00 C ATOM 399 C PHE A 29 -7.636 -6.323 5.937 1.00 0.00 C ATOM 400 O PHE A 29 -8.742 -6.825 6.135 1.00 0.00 O ATOM 401 CB PHE A 29 -5.833 -7.981 5.424 1.00 0.00 C ATOM 402 CG PHE A 29 -6.501 -9.325 5.448 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.933 -9.920 4.273 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.699 -9.995 6.645 1.00 0.00 C ATOM 405 CE1 PHE A 29 -7.548 -11.157 4.292 1.00 0.00 C ATOM 406 CE2 PHE A 29 -7.313 -11.232 6.671 1.00 0.00 C ATOM 407 CZ PHE A 29 -7.739 -11.814 5.493 1.00 0.00 C ATOM 0 H PHE A 29 -4.886 -6.030 4.250 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.333 -7.275 4.051 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.919 -8.050 4.835 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.539 -7.713 6.439 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.787 -9.411 3.332 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.369 -9.544 7.569 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.879 -11.610 3.369 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.460 -11.743 7.611 1.00 0.00 H new ATOM 0 HZ PHE A 29 -8.220 -12.781 5.510 1.00 0.00 H new ATOM 417 N GLN A 30 -7.174 -5.294 6.641 1.00 0.00 N ATOM 418 CA GLN A 30 -7.962 -4.686 7.709 1.00 0.00 C ATOM 419 C GLN A 30 -9.038 -3.757 7.145 1.00 0.00 C ATOM 420 O GLN A 30 -9.970 -3.375 7.853 1.00 0.00 O ATOM 421 CB GLN A 30 -7.052 -3.915 8.671 1.00 0.00 C ATOM 422 CG GLN A 30 -6.481 -2.633 8.085 1.00 0.00 C ATOM 423 CD GLN A 30 -5.279 -2.124 8.858 1.00 0.00 C ATOM 424 OE1 GLN A 30 -5.375 -1.824 10.048 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.140 -2.025 8.183 1.00 0.00 N ATOM 0 H GLN A 30 -6.261 -4.864 6.492 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.459 -5.488 8.255 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.615 -3.672 9.572 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.229 -4.562 8.975 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.194 -2.808 7.048 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.255 -1.865 8.077 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.107 -2.285 7.197 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.298 -1.689 8.650 1.00 0.00 H new ATOM 434 N ASN A 31 -8.907 -3.396 5.871 1.00 0.00 N ATOM 435 CA ASN A 31 -9.871 -2.513 5.220 1.00 0.00 C ATOM 436 C ASN A 31 -9.816 -1.109 5.815 1.00 0.00 C ATOM 437 O ASN A 31 -10.811 -0.384 5.811 1.00 0.00 O ATOM 438 CB ASN A 31 -11.286 -3.080 5.350 1.00 0.00 C ATOM 439 CG ASN A 31 -11.358 -4.550 4.988 1.00 0.00 C ATOM 440 OD1 ASN A 31 -10.705 -5.387 5.613 1.00 0.00 O ATOM 441 ND2 ASN A 31 -12.152 -4.873 3.975 1.00 0.00 N ATOM 0 H ASN A 31 -8.142 -3.701 5.269 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.609 -2.450 4.164 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.636 -2.944 6.373 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.960 -2.517 4.705 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.240 -5.847 3.686 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.675 -4.147 3.485 1.00 0.00 H new ATOM 448 N CYS A 32 -8.648 -0.731 6.325 1.00 0.00 N ATOM 449 CA CYS A 32 -8.466 0.588 6.924 1.00 0.00 C ATOM 450 C CYS A 32 -6.998 1.010 6.892 1.00 0.00 C ATOM 451 O CYS A 32 -6.559 1.816 7.711 1.00 0.00 O ATOM 452 CB CYS A 32 -8.969 0.585 8.369 1.00 0.00 C ATOM 453 SG CYS A 32 -10.728 1.025 8.549 1.00 0.00 S ATOM 0 H CYS A 32 -7.814 -1.318 6.336 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.044 1.304 6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.808 -0.405 8.796 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.370 1.284 8.952 1.00 0.00 H new ATOM 458 N GLY A 33 -6.242 0.459 5.945 1.00 0.00 N ATOM 459 CA GLY A 33 -4.833 0.794 5.837 1.00 0.00 C ATOM 460 C GLY A 33 -4.247 0.467 4.476 1.00 0.00 C ATOM 461 O GLY A 33 -4.070 -0.704 4.139 1.00 0.00 O ATOM 0 H GLY A 33 -6.579 -0.211 5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.702 1.858 6.037 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.277 0.255 6.604 1.00 0.00 H new ATOM 465 N THR A 34 -3.932 1.498 3.697 1.00 0.00 N ATOM 466 CA THR A 34 -3.349 1.301 2.376 1.00 0.00 C ATOM 467 C THR A 34 -1.834 1.444 2.439 1.00 0.00 C ATOM 468 O THR A 34 -1.315 2.413 2.995 1.00 0.00 O ATOM 469 CB THR A 34 -3.928 2.305 1.376 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.415 2.068 0.077 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.627 3.745 1.731 1.00 0.00 C ATOM 0 H THR A 34 -4.070 2.474 3.957 1.00 0.00 H new ATOM 0 HA THR A 34 -3.595 0.294 2.041 1.00 0.00 H new ATOM 0 HB THR A 34 -5.007 2.157 1.409 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.797 2.718 -0.549 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.066 4.404 0.982 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.050 3.975 2.709 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.548 3.895 1.759 1.00 0.00 H new ATOM 479 N GLY A 35 -1.127 0.472 1.871 1.00 0.00 N ATOM 480 CA GLY A 35 0.323 0.508 1.880 1.00 0.00 C ATOM 481 C GLY A 35 0.890 1.424 0.815 1.00 0.00 C ATOM 482 O GLY A 35 0.582 1.279 -0.367 1.00 0.00 O ATOM 0 H GLY A 35 -1.533 -0.339 1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.668 0.839 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.709 -0.500 1.730 1.00 0.00 H new ATOM 486 N HIS A 36 1.723 2.369 1.237 1.00 0.00 N ATOM 487 CA HIS A 36 2.340 3.314 0.314 1.00 0.00 C ATOM 488 C HIS A 36 3.842 3.407 0.559 1.00 0.00 C ATOM 489 O HIS A 36 4.288 3.526 1.701 1.00 0.00 O ATOM 490 CB HIS A 36 1.700 4.695 0.460 1.00 0.00 C ATOM 491 CG HIS A 36 0.446 4.862 -0.340 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.847 4.958 0.049 1.00 0.00 N flip ATOM 493 CD2 HIS A 36 0.436 4.948 -1.717 1.00 0.00 C flip ATOM 494 CE1 HIS A 36 -1.606 5.100 -1.087 1.00 0.00 C flip ATOM 495 NE2 HIS A 36 -0.808 5.091 -2.138 1.00 0.00 N flip ATOM 0 H HIS A 36 1.987 2.501 2.213 1.00 0.00 H new ATOM 0 HA HIS A 36 2.176 2.953 -0.701 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.476 4.873 1.512 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.420 5.454 0.154 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.309 4.905 -2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.681 5.202 -1.115 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.102 5.179 -3.111 1.00 0.00 H new ATOM 504 N CYS A 37 4.617 3.352 -0.519 1.00 0.00 N ATOM 505 CA CYS A 37 6.069 3.429 -0.420 1.00 0.00 C ATOM 506 C CYS A 37 6.529 4.875 -0.262 1.00 0.00 C ATOM 507 O CYS A 37 6.746 5.579 -1.247 1.00 0.00 O ATOM 508 CB CYS A 37 6.720 2.807 -1.656 1.00 0.00 C ATOM 509 SG CYS A 37 6.148 3.515 -3.235 1.00 0.00 S ATOM 0 H CYS A 37 4.264 3.254 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 37 6.377 2.870 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.801 2.931 -1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.521 1.735 -1.658 1.00 0.00 H new ATOM 0 HG CYS A 37 6.143 4.812 -3.152 1.00 0.00 H new ATOM 514 N GLU A 38 6.677 5.310 0.986 1.00 0.00 N ATOM 515 CA GLU A 38 7.112 6.672 1.272 1.00 0.00 C ATOM 516 C GLU A 38 8.634 6.751 1.346 1.00 0.00 C ATOM 517 O GLU A 38 9.224 6.579 2.412 1.00 0.00 O ATOM 518 CB GLU A 38 6.500 7.159 2.588 1.00 0.00 C ATOM 519 CG GLU A 38 6.877 8.588 2.941 1.00 0.00 C ATOM 520 CD GLU A 38 5.966 9.610 2.287 1.00 0.00 C ATOM 521 OE1 GLU A 38 4.749 9.586 2.569 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.470 10.432 1.493 1.00 0.00 O ATOM 0 H GLU A 38 6.502 4.740 1.813 1.00 0.00 H new ATOM 0 HA GLU A 38 6.771 7.315 0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.414 7.083 2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.819 6.498 3.394 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.839 8.713 4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.906 8.775 2.634 1.00 0.00 H new ATOM 529 N LYS A 39 9.262 7.012 0.204 1.00 0.00 N ATOM 530 CA LYS A 39 10.716 7.114 0.136 1.00 0.00 C ATOM 531 C LYS A 39 11.143 8.488 -0.367 1.00 0.00 C ATOM 532 O LYS A 39 10.450 9.107 -1.175 1.00 0.00 O ATOM 533 CB LYS A 39 11.280 6.025 -0.777 1.00 0.00 C ATOM 534 CG LYS A 39 12.799 5.945 -0.760 1.00 0.00 C ATOM 535 CD LYS A 39 13.401 6.402 -2.081 1.00 0.00 C ATOM 536 CE LYS A 39 13.986 5.236 -2.863 1.00 0.00 C ATOM 537 NZ LYS A 39 15.270 5.598 -3.524 1.00 0.00 N ATOM 0 H LYS A 39 8.787 7.157 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 39 11.113 6.978 1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.870 5.061 -0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.945 6.209 -1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.187 6.563 0.050 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.107 4.920 -0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.635 6.894 -2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.180 7.140 -1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.149 4.394 -2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.270 4.909 -3.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.275 5.231 -4.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.370 6.633 -3.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.063 5.183 -2.993 1.00 0.00 H new ATOM 551 N ARG A 40 12.288 8.962 0.114 1.00 0.00 N ATOM 552 CA ARG A 40 12.806 10.263 -0.290 1.00 0.00 C ATOM 553 C ARG A 40 14.299 10.185 -0.596 1.00 0.00 C ATOM 554 O ARG A 40 14.700 10.103 -1.757 1.00 0.00 O ATOM 555 CB ARG A 40 12.546 11.303 0.804 1.00 0.00 C ATOM 556 CG ARG A 40 11.080 11.676 0.955 1.00 0.00 C ATOM 557 CD ARG A 40 10.864 12.622 2.124 1.00 0.00 C ATOM 558 NE ARG A 40 11.463 12.114 3.357 1.00 0.00 N ATOM 559 CZ ARG A 40 11.641 12.850 4.452 1.00 0.00 C ATOM 560 NH1 ARG A 40 11.267 14.123 4.473 1.00 0.00 N ATOM 561 NH2 ARG A 40 12.194 12.310 5.530 1.00 0.00 N ATOM 0 H ARG A 40 12.874 8.464 0.784 1.00 0.00 H new ATOM 0 HA ARG A 40 12.286 10.567 -1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.914 10.917 1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 40 13.120 12.203 0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.726 12.144 0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.487 10.773 1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 40 11.293 13.596 1.887 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.795 12.773 2.276 1.00 0.00 H new ATOM 0 HE ARG A 40 11.762 11.139 3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.840 14.543 3.647 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.406 14.682 5.315 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.482 11.332 5.520 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.331 12.873 6.369 1.00 0.00 H new ATOM 575 N GLY A 41 15.117 10.209 0.451 1.00 0.00 N ATOM 576 CA GLY A 41 16.556 10.136 0.270 1.00 0.00 C ATOM 577 C GLY A 41 17.077 8.712 0.282 1.00 0.00 C ATOM 578 O GLY A 41 18.248 8.475 0.577 1.00 0.00 O ATOM 0 H GLY A 41 14.810 10.278 1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.823 10.608 -0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.047 10.704 1.060 1.00 0.00 H new ATOM 582 N GLY A 42 16.206 7.758 -0.038 1.00 0.00 N ATOM 583 CA GLY A 42 16.606 6.364 -0.054 1.00 0.00 C ATOM 584 C GLY A 42 16.084 5.599 1.147 1.00 0.00 C ATOM 585 O GLY A 42 16.657 4.584 1.542 1.00 0.00 O ATOM 0 H GLY A 42 15.231 7.927 -0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.241 5.894 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.694 6.301 -0.077 1.00 0.00 H new ATOM 589 N ARG A 43 14.993 6.088 1.730 1.00 0.00 N ATOM 590 CA ARG A 43 14.394 5.444 2.894 1.00 0.00 C ATOM 591 C ARG A 43 12.982 4.956 2.581 1.00 0.00 C ATOM 592 O ARG A 43 12.005 5.672 2.804 1.00 0.00 O ATOM 593 CB ARG A 43 14.360 6.414 4.077 1.00 0.00 C ATOM 594 CG ARG A 43 14.533 5.733 5.426 1.00 0.00 C ATOM 595 CD ARG A 43 15.945 5.907 5.961 1.00 0.00 C ATOM 596 NE ARG A 43 16.931 5.204 5.144 1.00 0.00 N ATOM 597 CZ ARG A 43 18.192 4.998 5.518 1.00 0.00 C ATOM 598 NH1 ARG A 43 18.623 5.439 6.694 1.00 0.00 N ATOM 599 NH2 ARG A 43 19.023 4.349 4.715 1.00 0.00 N ATOM 0 H ARG A 43 14.506 6.927 1.415 1.00 0.00 H new ATOM 0 HA ARG A 43 15.007 4.581 3.156 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.148 7.157 3.950 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.411 6.951 4.069 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.819 6.147 6.138 1.00 0.00 H new ATOM 0 HG3 ARG A 43 14.307 4.671 5.330 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.192 6.968 5.994 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.993 5.537 6.985 1.00 0.00 H new ATOM 0 HE ARG A 43 16.636 4.850 4.234 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.987 5.938 7.316 1.00 0.00 H new ATOM 0 HH12 ARG A 43 19.590 5.278 6.976 1.00 0.00 H new ATOM 0 HH21 ARG A 43 18.696 4.008 3.811 1.00 0.00 H new ATOM 0 HH22 ARG A 43 19.989 4.191 5.001 1.00 0.00 H new ATOM 613 N PRO A 44 12.854 3.723 2.059 1.00 0.00 N ATOM 614 CA PRO A 44 11.552 3.142 1.717 1.00 0.00 C ATOM 615 C PRO A 44 10.730 2.794 2.953 1.00 0.00 C ATOM 616 O PRO A 44 11.050 1.851 3.677 1.00 0.00 O ATOM 617 CB PRO A 44 11.922 1.873 0.946 1.00 0.00 C ATOM 618 CG PRO A 44 13.273 1.505 1.451 1.00 0.00 C ATOM 619 CD PRO A 44 13.967 2.802 1.761 1.00 0.00 C ATOM 0 HA PRO A 44 10.932 3.836 1.150 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.201 1.076 1.126 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.936 2.053 -0.129 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.200 0.879 2.341 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.827 0.935 0.705 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.644 2.703 2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.562 3.151 0.917 1.00 0.00 H new ATOM 627 N THR A 45 9.669 3.559 3.189 1.00 0.00 N ATOM 628 CA THR A 45 8.802 3.330 4.338 1.00 0.00 C ATOM 629 C THR A 45 7.468 2.732 3.900 1.00 0.00 C ATOM 630 O THR A 45 6.977 3.017 2.808 1.00 0.00 O ATOM 631 CB THR A 45 8.563 4.638 5.093 1.00 0.00 C ATOM 632 OG1 THR A 45 9.789 5.305 5.340 1.00 0.00 O ATOM 633 CG2 THR A 45 7.871 4.443 6.425 1.00 0.00 C ATOM 0 H THR A 45 9.389 4.343 2.599 1.00 0.00 H new ATOM 0 HA THR A 45 9.299 2.622 5.001 1.00 0.00 H new ATOM 0 HB THR A 45 7.914 5.229 4.448 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.616 6.140 5.822 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.732 5.410 6.908 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.900 3.974 6.265 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.482 3.804 7.062 1.00 0.00 H new ATOM 641 N CYS A 46 6.888 1.900 4.759 1.00 0.00 N ATOM 642 CA CYS A 46 5.611 1.260 4.460 1.00 0.00 C ATOM 643 C CYS A 46 4.496 1.833 5.330 1.00 0.00 C ATOM 644 O CYS A 46 4.204 1.311 6.405 1.00 0.00 O ATOM 645 CB CYS A 46 5.713 -0.253 4.671 1.00 0.00 C ATOM 646 SG CYS A 46 4.152 -1.152 4.394 1.00 0.00 S ATOM 0 H CYS A 46 7.281 1.653 5.667 1.00 0.00 H new ATOM 0 HA CYS A 46 5.370 1.459 3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.473 -0.652 3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.054 -0.445 5.688 1.00 0.00 H new ATOM 651 N VAL A 47 3.874 2.907 4.855 1.00 0.00 N ATOM 652 CA VAL A 47 2.787 3.544 5.589 1.00 0.00 C ATOM 653 C VAL A 47 1.452 2.880 5.267 1.00 0.00 C ATOM 654 O VAL A 47 1.135 2.637 4.102 1.00 0.00 O ATOM 655 CB VAL A 47 2.693 5.048 5.267 1.00 0.00 C ATOM 656 CG1 VAL A 47 3.948 5.772 5.730 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.464 5.266 3.779 1.00 0.00 C ATOM 0 H VAL A 47 4.103 3.354 3.967 1.00 0.00 H new ATOM 0 HA VAL A 47 3.006 3.425 6.650 1.00 0.00 H new ATOM 0 HB VAL A 47 1.840 5.461 5.806 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.864 6.833 5.494 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.064 5.647 6.807 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.817 5.355 5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.401 6.335 3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.293 4.837 3.217 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.534 4.783 3.479 1.00 0.00 H new ATOM 667 N CYS A 48 0.677 2.581 6.303 1.00 0.00 N ATOM 668 CA CYS A 48 -0.619 1.937 6.124 1.00 0.00 C ATOM 669 C CYS A 48 -1.744 2.780 6.718 1.00 0.00 C ATOM 670 O CYS A 48 -1.839 2.938 7.935 1.00 0.00 O ATOM 671 CB CYS A 48 -0.610 0.548 6.764 1.00 0.00 C ATOM 672 SG CYS A 48 0.751 -0.520 6.194 1.00 0.00 S ATOM 0 H CYS A 48 0.923 2.774 7.274 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.800 1.838 5.054 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.543 0.658 7.846 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.559 0.055 6.552 1.00 0.00 H new ATOM 677 N ASP A 49 -2.593 3.317 5.848 1.00 0.00 N ATOM 678 CA ASP A 49 -3.715 4.143 6.280 1.00 0.00 C ATOM 679 C ASP A 49 -4.780 4.217 5.190 1.00 0.00 C ATOM 680 O ASP A 49 -4.530 4.737 4.104 1.00 0.00 O ATOM 681 CB ASP A 49 -3.234 5.550 6.636 1.00 0.00 C ATOM 682 CG ASP A 49 -2.504 6.219 5.487 1.00 0.00 C ATOM 683 OD1 ASP A 49 -1.630 5.566 4.878 1.00 0.00 O ATOM 684 OD2 ASP A 49 -2.806 7.395 5.196 1.00 0.00 O ATOM 0 H ASP A 49 -2.525 3.195 4.838 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.154 3.685 7.166 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.089 6.161 6.925 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.573 5.497 7.501 1.00 0.00 H new ATOM 689 N ARG A 50 -5.961 3.681 5.478 1.00 0.00 N ATOM 690 CA ARG A 50 -7.055 3.684 4.512 1.00 0.00 C ATOM 691 C ARG A 50 -8.395 3.464 5.205 1.00 0.00 C ATOM 692 O ARG A 50 -9.276 2.788 4.674 1.00 0.00 O ATOM 693 CB ARG A 50 -6.834 2.605 3.451 1.00 0.00 C ATOM 694 CG ARG A 50 -7.858 2.641 2.325 1.00 0.00 C ATOM 695 CD ARG A 50 -7.250 3.155 1.029 1.00 0.00 C ATOM 696 NE ARG A 50 -8.158 4.047 0.312 1.00 0.00 N ATOM 697 CZ ARG A 50 -7.776 4.862 -0.668 1.00 0.00 C ATOM 698 NH1 ARG A 50 -6.506 4.899 -1.053 1.00 0.00 N ATOM 699 NH2 ARG A 50 -8.666 5.642 -1.267 1.00 0.00 N ATOM 0 H ARG A 50 -6.186 3.240 6.370 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.072 4.660 4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.836 2.722 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.865 1.626 3.928 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.260 1.640 2.167 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.694 3.279 2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.322 3.683 1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.992 2.310 0.390 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.143 4.045 0.578 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.817 4.301 -0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.219 5.526 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.643 5.617 -0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.373 6.267 -2.018 1.00 0.00 H new ATOM 713 N CYS A 51 -8.545 4.036 6.394 1.00 0.00 N ATOM 714 CA CYS A 51 -9.783 3.894 7.150 1.00 0.00 C ATOM 715 C CYS A 51 -10.721 5.066 6.885 1.00 0.00 C ATOM 716 O CYS A 51 -10.310 6.226 6.934 1.00 0.00 O ATOM 717 CB CYS A 51 -9.485 3.791 8.648 1.00 0.00 C ATOM 718 SG CYS A 51 -10.683 2.777 9.573 1.00 0.00 S ATOM 0 H CYS A 51 -7.829 4.599 6.853 1.00 0.00 H new ATOM 0 HA CYS A 51 -10.274 2.978 6.822 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.488 3.370 8.782 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.467 4.794 9.074 1.00 0.00 H new