USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 343 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 46 THR OG1 : rot 180:sc= 0.63 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 49 GLN :FLIP amide:sc= 0.358 F(o=-0.17,f=0.99) USER MOD Set 2.1: A 24 SER OG : rot -113:sc= 1.12 USER MOD Set 2.2: A 25 HIS : no HD1:sc= 0 X(o=1.1,f=0.97) USER MOD Single : A 13 GLN :FLIP amide:sc= -1.59 F(o=-5,f=-1.6) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.2 K(o=-2.2,f=-3!) USER MOD Single : A 21 TYR OH : rot 30:sc= -4.47! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.568 K(o=-0.57,f=-1.7) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -154:sc= 1.15 (180deg=-0.21) USER MOD Single : A 41 LYS NZ :NH3+ -123:sc= -1.8! (180deg=-5.65!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot -150:sc= -3.38! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.355 F(o=-1.3,f=-0.36) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.446 -0.907 -4.649 1.00 15.00 N ATOM 187 CA GLN A 13 6.564 -1.887 -4.034 1.00 15.00 C ATOM 188 C GLN A 13 5.091 -1.621 -4.365 1.00 15.00 C ATOM 189 O GLN A 13 4.335 -2.556 -4.624 1.00 15.00 O ATOM 190 CB GLN A 13 6.815 -1.947 -2.525 1.00 15.00 C ATOM 191 CG GLN A 13 5.679 -1.410 -1.695 1.00 15.00 C ATOM 192 CD GLN A 13 4.739 -2.498 -1.207 1.00 15.00 C ATOM 193 OE1 GLN A 13 4.505 -3.507 -2.043 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 4.226 -2.432 -0.090 1.00 15.00 N flip ATOM 0 HA GLN A 13 6.795 -2.866 -4.454 1.00 15.00 H new ATOM 0 HB2 GLN A 13 7.003 -2.982 -2.239 1.00 15.00 H new ATOM 0 HB3 GLN A 13 7.719 -1.383 -2.294 1.00 15.00 H new ATOM 0 HG2 GLN A 13 6.084 -0.875 -0.836 1.00 15.00 H new ATOM 0 HG3 GLN A 13 5.115 -0.687 -2.284 1.00 15.00 H new ATOM 0 HE21 GLN A 13 4.432 -1.641 0.520 1.00 15.00 H new ATOM 0 HE22 GLN A 13 3.595 -3.168 0.226 1.00 15.00 H new ATOM 203 N ALA A 14 4.683 -0.353 -4.354 1.00 15.00 N ATOM 204 CA ALA A 14 3.296 -0.005 -4.654 1.00 15.00 C ATOM 205 C ALA A 14 2.839 -0.687 -5.936 1.00 15.00 C ATOM 206 O ALA A 14 1.694 -1.118 -6.056 1.00 15.00 O ATOM 207 CB ALA A 14 3.136 1.503 -4.768 1.00 15.00 C ATOM 0 H ALA A 14 5.286 0.442 -4.143 1.00 15.00 H new ATOM 0 HA ALA A 14 2.670 -0.357 -3.834 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.096 1.743 -4.992 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.422 1.971 -3.826 1.00 15.00 H new ATOM 0 HB3 ALA A 14 3.775 1.877 -5.568 1.00 15.00 H new ATOM 213 N THR A 15 3.759 -0.796 -6.883 1.00 15.00 N ATOM 214 CA THR A 15 3.490 -1.439 -8.162 1.00 15.00 C ATOM 215 C THR A 15 2.885 -2.821 -7.953 1.00 15.00 C ATOM 216 O THR A 15 2.034 -3.265 -8.721 1.00 15.00 O ATOM 217 CB THR A 15 4.803 -1.554 -8.939 1.00 15.00 C ATOM 218 OG1 THR A 15 4.802 -0.700 -10.069 1.00 15.00 O ATOM 219 CG2 THR A 15 5.122 -2.957 -9.420 1.00 15.00 C ATOM 0 H THR A 15 4.711 -0.442 -6.788 1.00 15.00 H new ATOM 0 HA THR A 15 2.774 -0.839 -8.724 1.00 15.00 H new ATOM 0 HB THR A 15 5.570 -1.262 -8.221 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.652 -0.790 -10.548 1.00 15.00 H new ATOM 0 HG21 THR A 15 6.068 -2.950 -9.961 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.199 -3.627 -8.563 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.328 -3.304 -10.082 1.00 15.00 H new ATOM 227 N GLU A 16 3.334 -3.486 -6.900 1.00 15.00 N ATOM 228 CA GLU A 16 2.840 -4.819 -6.576 1.00 15.00 C ATOM 229 C GLU A 16 1.456 -4.704 -5.967 1.00 15.00 C ATOM 230 O GLU A 16 0.587 -5.547 -6.182 1.00 15.00 O ATOM 231 CB GLU A 16 3.810 -5.542 -5.627 1.00 15.00 C ATOM 232 CG GLU A 16 3.450 -5.434 -4.152 1.00 15.00 C ATOM 233 CD GLU A 16 4.484 -6.083 -3.253 1.00 15.00 C ATOM 234 OE1 GLU A 16 5.614 -5.557 -3.173 1.00 15.00 O ATOM 235 OE2 GLU A 16 4.164 -7.117 -2.631 1.00 15.00 O ATOM 0 H GLU A 16 4.038 -3.127 -6.255 1.00 15.00 H new ATOM 0 HA GLU A 16 2.775 -5.414 -7.487 1.00 15.00 H new ATOM 0 HB2 GLU A 16 3.849 -6.596 -5.902 1.00 15.00 H new ATOM 0 HB3 GLU A 16 4.811 -5.137 -5.774 1.00 15.00 H new ATOM 0 HG2 GLU A 16 3.347 -4.383 -3.882 1.00 15.00 H new ATOM 0 HG3 GLU A 16 2.481 -5.903 -3.983 1.00 15.00 H new ATOM 242 N ILE A 17 1.261 -3.622 -5.231 1.00 15.00 N ATOM 243 CA ILE A 17 -0.005 -3.327 -4.599 1.00 15.00 C ATOM 244 C ILE A 17 -1.019 -2.939 -5.664 1.00 15.00 C ATOM 245 O ILE A 17 -2.195 -3.294 -5.595 1.00 15.00 O ATOM 246 CB ILE A 17 0.189 -2.169 -3.598 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.750 -2.673 -2.259 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.111 -1.403 -3.381 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.878 -4.178 -2.158 1.00 15.00 C ATOM 0 H ILE A 17 1.983 -2.923 -5.057 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.371 -4.204 -4.065 1.00 15.00 H new ATOM 0 HB ILE A 17 0.918 -1.484 -4.032 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.731 -2.226 -2.100 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.105 -2.321 -1.454 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.942 -0.594 -2.671 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.452 -0.988 -4.330 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.870 -2.079 -2.987 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.281 -4.444 -1.181 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.103 -4.636 -2.282 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.548 -4.539 -2.938 1.00 15.00 H new ATOM 261 N LEU A 18 -0.528 -2.215 -6.655 1.00 15.00 N ATOM 262 CA LEU A 18 -1.337 -1.762 -7.768 1.00 15.00 C ATOM 263 C LEU A 18 -1.553 -2.900 -8.752 1.00 15.00 C ATOM 264 O LEU A 18 -2.656 -3.100 -9.257 1.00 15.00 O ATOM 265 CB LEU A 18 -0.626 -0.612 -8.458 1.00 15.00 C ATOM 266 CG LEU A 18 -0.384 0.613 -7.574 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.381 1.681 -8.337 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.704 1.163 -7.052 1.00 15.00 C ATOM 0 H LEU A 18 0.448 -1.925 -6.708 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.308 -1.429 -7.402 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.334 -0.968 -8.832 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.213 -0.307 -9.325 1.00 15.00 H new ATOM 0 HG LEU A 18 0.220 0.308 -6.720 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.543 2.544 -7.691 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.343 1.281 -8.656 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.194 1.985 -9.212 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.513 2.034 -6.425 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.335 1.452 -7.892 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.210 0.397 -6.464 1.00 15.00 H new ATOM 280 N ASN A 19 -0.488 -3.653 -9.008 1.00 15.00 N ATOM 281 CA ASN A 19 -0.560 -4.785 -9.918 1.00 15.00 C ATOM 282 C ASN A 19 -1.465 -5.848 -9.324 1.00 15.00 C ATOM 283 O ASN A 19 -2.320 -6.406 -10.007 1.00 15.00 O ATOM 284 CB ASN A 19 0.832 -5.364 -10.181 1.00 15.00 C ATOM 285 CG ASN A 19 1.549 -4.649 -11.311 1.00 15.00 C ATOM 286 OD1 ASN A 19 2.461 -3.856 -11.080 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.136 -4.927 -12.541 1.00 15.00 N ATOM 0 H ASN A 19 0.433 -3.498 -8.598 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.968 -4.446 -10.870 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.430 -5.294 -9.272 1.00 15.00 H new ATOM 0 HB3 ASN A 19 0.743 -6.423 -10.423 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.579 -4.476 -13.342 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.376 -5.591 -12.686 1.00 15.00 H new ATOM 294 N GLU A 20 -1.285 -6.102 -8.031 1.00 15.00 N ATOM 295 CA GLU A 20 -2.105 -7.076 -7.333 1.00 15.00 C ATOM 296 C GLU A 20 -3.527 -6.550 -7.212 1.00 15.00 C ATOM 297 O GLU A 20 -4.487 -7.320 -7.222 1.00 15.00 O ATOM 298 CB GLU A 20 -1.534 -7.376 -5.945 1.00 15.00 C ATOM 299 CG GLU A 20 -0.325 -8.299 -5.969 1.00 15.00 C ATOM 300 CD GLU A 20 -0.385 -9.367 -4.895 1.00 15.00 C ATOM 301 OE1 GLU A 20 -1.505 -9.790 -4.541 1.00 15.00 O ATOM 302 OE2 GLU A 20 0.689 -9.781 -4.410 1.00 15.00 O ATOM 0 H GLU A 20 -0.580 -5.647 -7.451 1.00 15.00 H new ATOM 0 HA GLU A 20 -2.108 -8.004 -7.905 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -1.254 -6.438 -5.466 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -2.313 -7.828 -5.331 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -0.256 -8.776 -6.947 1.00 15.00 H new ATOM 0 HG3 GLU A 20 0.581 -7.708 -5.838 1.00 15.00 H new ATOM 309 N TYR A 21 -3.660 -5.226 -7.111 1.00 15.00 N ATOM 310 CA TYR A 21 -4.979 -4.611 -7.005 1.00 15.00 C ATOM 311 C TYR A 21 -5.635 -4.506 -8.379 1.00 15.00 C ATOM 312 O TYR A 21 -6.858 -4.550 -8.501 1.00 15.00 O ATOM 313 CB TYR A 21 -4.887 -3.226 -6.372 1.00 15.00 C ATOM 314 CG TYR A 21 -6.235 -2.564 -6.201 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.242 -3.183 -5.471 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.505 -1.329 -6.774 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.479 -2.589 -5.318 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.741 -0.727 -6.625 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.724 -1.362 -5.895 1.00 15.00 C ATOM 320 OH TYR A 21 -9.956 -0.768 -5.745 1.00 15.00 O ATOM 0 H TYR A 21 -2.880 -4.569 -7.101 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.591 -5.247 -6.366 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.403 -3.309 -5.399 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.253 -2.591 -6.991 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -7.054 -4.144 -5.016 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.737 -0.830 -7.346 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.251 -3.084 -4.748 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.935 0.234 -7.077 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.349 -1.041 -4.890 1.00 15.00 H new ATOM 330 N PHE A 22 -4.807 -4.358 -9.404 1.00 15.00 N ATOM 331 CA PHE A 22 -5.284 -4.235 -10.777 1.00 15.00 C ATOM 332 C PHE A 22 -5.510 -5.608 -11.405 1.00 15.00 C ATOM 333 O PHE A 22 -6.419 -5.788 -12.216 1.00 15.00 O ATOM 334 CB PHE A 22 -4.274 -3.437 -11.602 1.00 15.00 C ATOM 335 CG PHE A 22 -4.673 -3.239 -13.036 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.887 -2.653 -13.360 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.826 -3.629 -14.061 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.250 -2.463 -14.682 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.184 -3.441 -15.383 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.396 -2.858 -15.693 1.00 15.00 C ATOM 0 H PHE A 22 -3.792 -4.320 -9.310 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.239 -3.710 -10.766 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.132 -2.461 -11.138 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.312 -3.948 -11.571 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.557 -2.341 -12.572 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.876 -4.085 -13.825 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.199 -2.007 -14.922 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.516 -3.750 -16.173 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.676 -2.711 -16.726 1.00 15.00 H new ATOM 350 N TYR A 23 -4.678 -6.572 -11.026 1.00 15.00 N ATOM 351 CA TYR A 23 -4.786 -7.928 -11.551 1.00 15.00 C ATOM 352 C TYR A 23 -5.894 -8.701 -10.843 1.00 15.00 C ATOM 353 O TYR A 23 -6.883 -9.085 -11.461 1.00 15.00 O ATOM 354 CB TYR A 23 -3.456 -8.669 -11.393 1.00 15.00 C ATOM 355 CG TYR A 23 -2.432 -8.323 -12.453 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.332 -7.032 -12.959 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.566 -9.290 -12.947 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.397 -6.717 -13.927 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.630 -8.981 -13.915 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.549 -7.694 -14.402 1.00 15.00 C ATOM 361 OH TYR A 23 0.382 -7.384 -15.365 1.00 15.00 O ATOM 0 H TYR A 23 -3.920 -6.439 -10.356 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.033 -7.858 -12.610 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -3.039 -8.443 -10.412 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.644 -9.742 -11.420 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.995 -6.263 -12.590 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.625 -10.300 -12.568 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.331 -5.709 -14.310 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.036 -9.745 -14.289 1.00 15.00 H new ATOM 0 HH TYR A 23 0.900 -8.185 -15.589 1.00 15.00 H new ATOM 371 N SER A 24 -5.726 -8.908 -9.535 1.00 15.00 N ATOM 372 CA SER A 24 -6.715 -9.603 -8.713 1.00 15.00 C ATOM 373 C SER A 24 -8.111 -9.212 -9.146 1.00 15.00 C ATOM 374 O SER A 24 -9.045 -10.015 -9.161 1.00 15.00 O ATOM 375 CB SER A 24 -6.510 -9.271 -7.234 1.00 15.00 C ATOM 376 OG SER A 24 -6.903 -7.940 -6.951 1.00 15.00 O ATOM 0 H SER A 24 -4.903 -8.599 -9.019 1.00 15.00 H new ATOM 0 HA SER A 24 -6.588 -10.677 -8.847 1.00 15.00 H new ATOM 0 HB2 SER A 24 -7.087 -9.962 -6.620 1.00 15.00 H new ATOM 0 HB3 SER A 24 -5.462 -9.408 -6.969 1.00 15.00 H new ATOM 0 HG SER A 24 -6.115 -7.411 -6.707 1.00 15.00 H new ATOM 382 N HIS A 25 -8.218 -7.936 -9.468 1.00 15.00 N ATOM 383 CA HIS A 25 -9.454 -7.324 -9.881 1.00 15.00 C ATOM 384 C HIS A 25 -9.414 -6.955 -11.360 1.00 15.00 C ATOM 385 O HIS A 25 -9.923 -5.911 -11.767 1.00 15.00 O ATOM 386 CB HIS A 25 -9.649 -6.080 -9.038 1.00 15.00 C ATOM 387 CG HIS A 25 -10.043 -6.383 -7.631 1.00 15.00 C ATOM 388 ND1 HIS A 25 -11.173 -7.098 -7.305 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.433 -6.090 -6.458 1.00 15.00 C ATOM 390 CE1 HIS A 25 -11.243 -7.234 -5.995 1.00 15.00 C ATOM 391 NE2 HIS A 25 -10.200 -6.630 -5.456 1.00 15.00 N ATOM 0 H HIS A 25 -7.430 -7.289 -9.447 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.280 -8.021 -9.742 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.725 -5.502 -9.034 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.414 -5.454 -9.497 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.515 -5.535 -6.334 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -12.022 -7.752 -5.455 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.997 -6.574 -4.458 1.00 15.00 H new ATOM 400 N LEU A 26 -8.791 -7.814 -12.150 1.00 15.00 N ATOM 401 CA LEU A 26 -8.662 -7.589 -13.580 1.00 15.00 C ATOM 402 C LEU A 26 -10.012 -7.713 -14.280 1.00 15.00 C ATOM 403 O LEU A 26 -10.236 -7.105 -15.326 1.00 15.00 O ATOM 404 CB LEU A 26 -7.648 -8.574 -14.167 1.00 15.00 C ATOM 405 CG LEU A 26 -7.654 -8.705 -15.691 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.647 -7.334 -16.353 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.458 -9.526 -16.146 1.00 15.00 C ATOM 0 H LEU A 26 -8.364 -8.680 -11.822 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.303 -6.573 -13.744 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.650 -8.270 -13.851 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.834 -9.558 -13.736 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.568 -9.218 -15.992 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.651 -7.453 -17.436 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.532 -6.777 -16.046 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.752 -6.789 -16.052 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.470 -9.615 -17.232 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.538 -9.033 -15.832 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.508 -10.519 -15.700 1.00 15.00 H new ATOM 419 N SER A 27 -10.916 -8.490 -13.691 1.00 15.00 N ATOM 420 CA SER A 27 -12.247 -8.670 -14.258 1.00 15.00 C ATOM 421 C SER A 27 -13.022 -7.357 -14.213 1.00 15.00 C ATOM 422 O SER A 27 -13.887 -7.101 -15.050 1.00 15.00 O ATOM 423 CB SER A 27 -13.010 -9.755 -13.495 1.00 15.00 C ATOM 424 OG SER A 27 -13.087 -9.450 -12.114 1.00 15.00 O ATOM 0 H SER A 27 -10.752 -9.003 -12.825 1.00 15.00 H new ATOM 0 HA SER A 27 -12.141 -8.982 -15.297 1.00 15.00 H new ATOM 0 HB2 SER A 27 -14.015 -9.854 -13.905 1.00 15.00 H new ATOM 0 HB3 SER A 27 -12.514 -10.716 -13.631 1.00 15.00 H new ATOM 0 HG SER A 27 -13.581 -10.158 -11.650 1.00 15.00 H new ATOM 430 N ASN A 28 -12.690 -6.526 -13.229 1.00 15.00 N ATOM 431 CA ASN A 28 -13.333 -5.229 -13.060 1.00 15.00 C ATOM 432 C ASN A 28 -12.329 -4.220 -12.506 1.00 15.00 C ATOM 433 O ASN A 28 -12.427 -3.797 -11.354 1.00 15.00 O ATOM 434 CB ASN A 28 -14.536 -5.347 -12.122 1.00 15.00 C ATOM 435 CG ASN A 28 -15.696 -4.472 -12.555 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.518 -3.293 -12.861 1.00 15.00 O ATOM 437 ND2 ASN A 28 -16.893 -5.046 -12.584 1.00 15.00 N ATOM 0 H ASN A 28 -11.974 -6.731 -12.532 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.686 -4.883 -14.031 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.863 -6.386 -12.084 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.234 -5.071 -11.112 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -17.711 -4.506 -12.868 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -16.995 -6.027 -12.322 1.00 15.00 H new ATOM 444 N PRO A 29 -11.335 -3.835 -13.324 1.00 15.00 N ATOM 445 CA PRO A 29 -10.290 -2.890 -12.927 1.00 15.00 C ATOM 446 C PRO A 29 -10.769 -1.441 -12.929 1.00 15.00 C ATOM 447 O PRO A 29 -10.157 -0.578 -13.559 1.00 15.00 O ATOM 448 CB PRO A 29 -9.193 -3.087 -13.988 1.00 15.00 C ATOM 449 CG PRO A 29 -9.648 -4.218 -14.857 1.00 15.00 C ATOM 450 CD PRO A 29 -11.136 -4.302 -14.699 1.00 15.00 C ATOM 0 HA PRO A 29 -9.956 -3.077 -11.906 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.051 -2.179 -14.574 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.236 -3.317 -13.520 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.378 -4.041 -15.898 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.173 -5.152 -14.559 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.657 -3.673 -15.421 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.502 -5.319 -14.839 1.00 15.00 H new ATOM 458 N TYR A 30 -11.860 -1.176 -12.220 1.00 15.00 N ATOM 459 CA TYR A 30 -12.407 0.172 -12.145 1.00 15.00 C ATOM 460 C TYR A 30 -12.548 0.623 -10.694 1.00 15.00 C ATOM 461 O TYR A 30 -13.658 0.785 -10.188 1.00 15.00 O ATOM 462 CB TYR A 30 -13.759 0.231 -12.859 1.00 15.00 C ATOM 463 CG TYR A 30 -13.737 -0.402 -14.232 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.624 -0.278 -15.055 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.823 -1.130 -14.703 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.593 -0.859 -16.307 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.800 -1.713 -15.956 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.684 -1.576 -16.753 1.00 15.00 C ATOM 469 OH TYR A 30 -13.657 -2.156 -18.000 1.00 15.00 O ATOM 0 H TYR A 30 -12.381 -1.875 -11.691 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.716 0.852 -12.643 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.508 -0.271 -12.247 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.069 1.272 -12.951 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.768 0.283 -14.709 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.698 -1.242 -14.080 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.720 -0.753 -16.934 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.653 -2.274 -16.309 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.502 -2.625 -18.161 1.00 15.00 H new ATOM 479 N PRO A 31 -11.411 0.834 -10.007 1.00 15.00 N ATOM 480 CA PRO A 31 -11.400 1.271 -8.606 1.00 15.00 C ATOM 481 C PRO A 31 -11.938 2.687 -8.442 1.00 15.00 C ATOM 482 O PRO A 31 -11.394 3.637 -9.007 1.00 15.00 O ATOM 483 CB PRO A 31 -9.920 1.213 -8.223 1.00 15.00 C ATOM 484 CG PRO A 31 -9.187 1.339 -9.512 1.00 15.00 C ATOM 485 CD PRO A 31 -10.048 0.665 -10.543 1.00 15.00 C ATOM 0 HA PRO A 31 -12.037 0.647 -7.979 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.657 2.019 -7.538 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.678 0.276 -7.721 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -9.021 2.386 -9.766 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.207 0.866 -9.452 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.940 1.129 -11.523 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.788 -0.387 -10.659 1.00 15.00 H new ATOM 493 N SER A 32 -13.009 2.825 -7.666 1.00 15.00 N ATOM 494 CA SER A 32 -13.619 4.129 -7.429 1.00 15.00 C ATOM 495 C SER A 32 -12.583 5.132 -6.934 1.00 15.00 C ATOM 496 O SER A 32 -11.439 4.773 -6.657 1.00 15.00 O ATOM 497 CB SER A 32 -14.754 4.006 -6.411 1.00 15.00 C ATOM 498 OG SER A 32 -15.785 4.939 -6.681 1.00 15.00 O ATOM 0 H SER A 32 -13.472 2.050 -7.191 1.00 15.00 H new ATOM 0 HA SER A 32 -14.025 4.490 -8.374 1.00 15.00 H new ATOM 0 HB2 SER A 32 -15.159 2.995 -6.434 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.365 4.170 -5.406 1.00 15.00 H new ATOM 0 HG SER A 32 -16.499 4.839 -6.017 1.00 15.00 H new ATOM 504 N GLU A 33 -12.991 6.393 -6.826 1.00 15.00 N ATOM 505 CA GLU A 33 -12.096 7.449 -6.364 1.00 15.00 C ATOM 506 C GLU A 33 -11.465 7.083 -5.024 1.00 15.00 C ATOM 507 O GLU A 33 -10.305 7.401 -4.767 1.00 15.00 O ATOM 508 CB GLU A 33 -12.855 8.770 -6.238 1.00 15.00 C ATOM 509 CG GLU A 33 -13.307 9.341 -7.572 1.00 15.00 C ATOM 510 CD GLU A 33 -12.283 10.280 -8.180 1.00 15.00 C ATOM 511 OE1 GLU A 33 -12.322 11.488 -7.864 1.00 15.00 O ATOM 512 OE2 GLU A 33 -11.443 9.807 -8.974 1.00 15.00 O ATOM 0 H GLU A 33 -13.934 6.708 -7.052 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.300 7.563 -7.100 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.728 8.619 -5.602 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.218 9.499 -5.737 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -13.502 8.523 -8.266 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.248 9.874 -7.435 1.00 15.00 H new ATOM 519 N GLU A 34 -12.238 6.412 -4.177 1.00 15.00 N ATOM 520 CA GLU A 34 -11.756 6.003 -2.862 1.00 15.00 C ATOM 521 C GLU A 34 -10.640 4.968 -2.985 1.00 15.00 C ATOM 522 O GLU A 34 -9.559 5.139 -2.422 1.00 15.00 O ATOM 523 CB GLU A 34 -12.906 5.432 -2.030 1.00 15.00 C ATOM 524 CG GLU A 34 -12.839 5.810 -0.560 1.00 15.00 C ATOM 525 CD GLU A 34 -13.542 7.119 -0.262 1.00 15.00 C ATOM 526 OE1 GLU A 34 -13.252 8.119 -0.952 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.381 7.146 0.662 1.00 15.00 O ATOM 0 H GLU A 34 -13.200 6.140 -4.377 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.355 6.884 -2.361 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -13.852 5.782 -2.444 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -12.902 4.346 -2.118 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -13.289 5.016 0.036 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -11.795 5.885 -0.255 1.00 15.00 H new ATOM 534 N ALA A 35 -10.909 3.897 -3.726 1.00 15.00 N ATOM 535 CA ALA A 35 -9.930 2.836 -3.924 1.00 15.00 C ATOM 536 C ALA A 35 -8.645 3.385 -4.532 1.00 15.00 C ATOM 537 O ALA A 35 -7.546 2.998 -4.139 1.00 15.00 O ATOM 538 CB ALA A 35 -10.511 1.742 -4.807 1.00 15.00 C ATOM 0 H ALA A 35 -11.799 3.742 -4.200 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.687 2.410 -2.951 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.770 0.955 -4.947 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.398 1.324 -4.332 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.782 2.162 -5.776 1.00 15.00 H new ATOM 544 N LYS A 36 -8.791 4.296 -5.485 1.00 15.00 N ATOM 545 CA LYS A 36 -7.645 4.907 -6.140 1.00 15.00 C ATOM 546 C LYS A 36 -6.982 5.905 -5.201 1.00 15.00 C ATOM 547 O LYS A 36 -5.798 5.789 -4.888 1.00 15.00 O ATOM 548 CB LYS A 36 -8.089 5.591 -7.436 1.00 15.00 C ATOM 549 CG LYS A 36 -7.047 6.521 -8.032 1.00 15.00 C ATOM 550 CD LYS A 36 -7.398 7.976 -7.785 1.00 15.00 C ATOM 551 CE LYS A 36 -8.400 8.490 -8.808 1.00 15.00 C ATOM 552 NZ LYS A 36 -8.904 9.847 -8.458 1.00 15.00 N ATOM 0 H LYS A 36 -9.695 4.628 -5.821 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.918 4.135 -6.390 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -8.341 4.826 -8.171 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.999 6.159 -7.242 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -6.071 6.302 -7.599 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.967 6.341 -9.104 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.811 8.086 -6.782 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.493 8.582 -7.825 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.932 8.519 -9.792 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.239 7.797 -8.875 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.848 9.985 -8.873 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -8.964 9.939 -7.424 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.253 10.566 -8.832 1.00 15.00 H new ATOM 566 N GLU A 37 -7.763 6.874 -4.738 1.00 15.00 N ATOM 567 CA GLU A 37 -7.261 7.881 -3.813 1.00 15.00 C ATOM 568 C GLU A 37 -6.676 7.213 -2.570 1.00 15.00 C ATOM 569 O GLU A 37 -5.826 7.783 -1.887 1.00 15.00 O ATOM 570 CB GLU A 37 -8.386 8.840 -3.416 1.00 15.00 C ATOM 571 CG GLU A 37 -7.995 9.822 -2.326 1.00 15.00 C ATOM 572 CD GLU A 37 -8.278 11.262 -2.705 1.00 15.00 C ATOM 573 OE1 GLU A 37 -7.743 11.720 -3.736 1.00 15.00 O ATOM 574 OE2 GLU A 37 -9.034 11.931 -1.970 1.00 15.00 O ATOM 0 H GLU A 37 -8.746 6.983 -4.988 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.473 8.449 -4.308 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -8.705 9.397 -4.297 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -9.244 8.259 -3.079 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -8.537 9.578 -1.412 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -6.933 9.711 -2.107 1.00 15.00 H new ATOM 581 N GLU A 38 -7.137 5.996 -2.287 1.00 15.00 N ATOM 582 CA GLU A 38 -6.658 5.246 -1.134 1.00 15.00 C ATOM 583 C GLU A 38 -5.245 4.734 -1.378 1.00 15.00 C ATOM 584 O GLU A 38 -4.314 5.090 -0.656 1.00 15.00 O ATOM 585 CB GLU A 38 -7.589 4.073 -0.835 1.00 15.00 C ATOM 586 CG GLU A 38 -8.748 4.432 0.082 1.00 15.00 C ATOM 587 CD GLU A 38 -8.439 4.162 1.542 1.00 15.00 C ATOM 588 OE1 GLU A 38 -7.730 4.982 2.161 1.00 15.00 O ATOM 589 OE2 GLU A 38 -8.909 3.130 2.067 1.00 15.00 O ATOM 0 H GLU A 38 -7.842 5.511 -2.842 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.646 5.916 -0.274 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -7.986 3.687 -1.774 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.011 3.269 -0.379 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.994 5.486 -0.045 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.629 3.861 -0.211 1.00 15.00 H new ATOM 596 N LEU A 39 -5.084 3.904 -2.409 1.00 15.00 N ATOM 597 CA LEU A 39 -3.772 3.361 -2.745 1.00 15.00 C ATOM 598 C LEU A 39 -2.759 4.483 -2.871 1.00 15.00 C ATOM 599 O LEU A 39 -1.648 4.401 -2.349 1.00 15.00 O ATOM 600 CB LEU A 39 -3.826 2.585 -4.057 1.00 15.00 C ATOM 601 CG LEU A 39 -4.845 1.445 -4.093 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.005 0.914 -5.509 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.422 0.333 -3.144 1.00 15.00 C ATOM 0 H LEU A 39 -5.840 3.596 -3.020 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.473 2.684 -1.945 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.054 3.281 -4.864 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.837 2.174 -4.260 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.811 1.830 -3.766 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.734 0.104 -5.514 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.350 1.716 -6.162 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.046 0.541 -5.868 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.155 -0.473 -3.178 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.447 -0.050 -3.444 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.361 0.725 -2.129 1.00 15.00 H new ATOM 615 N ALA A 40 -3.154 5.537 -3.573 1.00 15.00 N ATOM 616 CA ALA A 40 -2.286 6.681 -3.774 1.00 15.00 C ATOM 617 C ALA A 40 -1.805 7.239 -2.433 1.00 15.00 C ATOM 618 O ALA A 40 -0.603 7.322 -2.181 1.00 15.00 O ATOM 619 CB ALA A 40 -3.005 7.749 -4.579 1.00 15.00 C ATOM 0 H ALA A 40 -4.071 5.620 -4.012 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.409 6.358 -4.335 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.343 8.603 -4.723 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.290 7.343 -5.549 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -3.898 8.069 -4.043 1.00 15.00 H new ATOM 625 N LYS A 41 -2.753 7.609 -1.571 1.00 15.00 N ATOM 626 CA LYS A 41 -2.424 8.144 -0.253 1.00 15.00 C ATOM 627 C LYS A 41 -1.911 7.047 0.680 1.00 15.00 C ATOM 628 O LYS A 41 -1.450 7.336 1.784 1.00 15.00 O ATOM 629 CB LYS A 41 -3.652 8.810 0.390 1.00 15.00 C ATOM 630 CG LYS A 41 -4.165 10.090 -0.281 1.00 15.00 C ATOM 631 CD LYS A 41 -3.266 10.610 -1.396 1.00 15.00 C ATOM 632 CE LYS A 41 -3.722 10.110 -2.750 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.544 11.123 -3.470 1.00 15.00 N ATOM 0 H LYS A 41 -3.753 7.547 -1.763 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.639 8.886 -0.396 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.465 8.084 0.406 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.411 9.042 1.427 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.158 9.901 -0.688 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.273 10.866 0.476 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.268 11.700 -1.389 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -2.239 10.292 -1.216 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.852 9.853 -3.354 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -4.302 9.196 -2.623 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -5.471 10.714 -3.706 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.678 11.957 -2.863 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.058 11.406 -4.345 1.00 15.00 H new ATOM 647 N LYS A 42 -1.988 5.791 0.243 1.00 15.00 N ATOM 648 CA LYS A 42 -1.529 4.681 1.057 1.00 15.00 C ATOM 649 C LYS A 42 -0.005 4.610 1.032 1.00 15.00 C ATOM 650 O LYS A 42 0.630 4.272 2.030 1.00 15.00 O ATOM 651 CB LYS A 42 -2.175 3.385 0.554 1.00 15.00 C ATOM 652 CG LYS A 42 -1.268 2.172 0.581 1.00 15.00 C ATOM 653 CD LYS A 42 -0.348 2.167 -0.621 1.00 15.00 C ATOM 654 CE LYS A 42 1.092 1.927 -0.210 1.00 15.00 C ATOM 655 NZ LYS A 42 1.306 0.536 0.276 1.00 15.00 N ATOM 0 H LYS A 42 -2.363 5.523 -0.667 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.828 4.827 2.095 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -3.057 3.176 1.160 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -2.520 3.540 -0.468 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -0.678 2.173 1.497 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -1.869 1.262 0.590 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -0.663 1.392 -1.320 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -0.425 3.120 -1.145 1.00 15.00 H new ATOM 0 HE2 LYS A 42 1.749 2.120 -1.058 1.00 15.00 H new ATOM 0 HE3 LYS A 42 1.368 2.632 0.574 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 2.302 0.412 0.547 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 0.698 0.359 1.101 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 1.067 -0.137 -0.480 1.00 15.00 H new ATOM 669 N CYS A 43 0.572 4.952 -0.114 1.00 15.00 N ATOM 670 CA CYS A 43 2.021 4.952 -0.276 1.00 15.00 C ATOM 671 C CYS A 43 2.591 6.333 0.018 1.00 15.00 C ATOM 672 O CYS A 43 3.771 6.476 0.336 1.00 15.00 O ATOM 673 CB CYS A 43 2.402 4.546 -1.700 1.00 15.00 C ATOM 674 SG CYS A 43 3.814 3.421 -1.793 1.00 15.00 S ATOM 0 H CYS A 43 0.056 5.234 -0.948 1.00 15.00 H new ATOM 0 HA CYS A 43 2.437 4.232 0.428 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.542 4.073 -2.174 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.628 5.444 -2.274 1.00 15.00 H new ATOM 0 HG CYS A 43 4.451 3.615 -2.910 1.00 15.00 H new ATOM 680 N GLY A 44 1.747 7.349 -0.118 1.00 15.00 N ATOM 681 CA GLY A 44 2.186 8.708 0.106 1.00 15.00 C ATOM 682 C GLY A 44 2.728 9.323 -1.165 1.00 15.00 C ATOM 683 O GLY A 44 3.580 10.210 -1.124 1.00 15.00 O ATOM 0 H GLY A 44 0.766 7.253 -0.380 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.353 9.306 0.476 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.956 8.722 0.877 1.00 15.00 H new ATOM 687 N ILE A 45 2.238 8.833 -2.303 1.00 15.00 N ATOM 688 CA ILE A 45 2.683 9.326 -3.602 1.00 15.00 C ATOM 689 C ILE A 45 1.770 10.434 -4.125 1.00 15.00 C ATOM 690 O ILE A 45 1.735 11.537 -3.580 1.00 15.00 O ATOM 691 CB ILE A 45 2.796 8.169 -4.628 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.637 7.180 -4.467 1.00 15.00 C ATOM 693 CG2 ILE A 45 4.125 7.450 -4.464 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.542 6.171 -5.591 1.00 15.00 C ATOM 0 H ILE A 45 1.534 8.096 -2.350 1.00 15.00 H new ATOM 0 HA ILE A 45 3.676 9.755 -3.466 1.00 15.00 H new ATOM 0 HB ILE A 45 2.744 8.595 -5.630 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.752 6.649 -3.522 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.701 7.736 -4.409 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.192 6.640 -5.190 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.942 8.153 -4.628 1.00 15.00 H new ATOM 0 HG23 ILE A 45 4.195 7.041 -3.456 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.699 5.504 -5.411 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.396 6.693 -6.537 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.463 5.589 -5.636 1.00 15.00 H new ATOM 706 N THR A 46 1.043 10.125 -5.171 1.00 15.00 N ATOM 707 CA THR A 46 0.120 11.043 -5.797 1.00 15.00 C ATOM 708 C THR A 46 -0.807 10.237 -6.653 1.00 15.00 C ATOM 709 O THR A 46 -0.381 9.325 -7.358 1.00 15.00 O ATOM 710 CB THR A 46 0.841 12.085 -6.646 1.00 15.00 C ATOM 711 OG1 THR A 46 1.686 11.463 -7.597 1.00 15.00 O ATOM 712 CG2 THR A 46 1.682 13.046 -5.836 1.00 15.00 C ATOM 0 H THR A 46 1.076 9.210 -5.621 1.00 15.00 H new ATOM 0 HA THR A 46 -0.426 11.587 -5.026 1.00 15.00 H new ATOM 0 HB THR A 46 0.049 12.652 -7.136 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.137 12.149 -8.132 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.165 13.759 -6.504 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.045 13.583 -5.132 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.442 12.490 -5.287 1.00 15.00 H new ATOM 720 N VAL A 47 -2.074 10.529 -6.562 1.00 15.00 N ATOM 721 CA VAL A 47 -3.047 9.799 -7.292 1.00 15.00 C ATOM 722 C VAL A 47 -2.694 9.631 -8.742 1.00 15.00 C ATOM 723 O VAL A 47 -2.928 8.574 -9.300 1.00 15.00 O ATOM 724 CB VAL A 47 -4.409 10.435 -7.106 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.187 10.530 -8.400 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.098 9.608 -6.083 1.00 15.00 C ATOM 0 H VAL A 47 -2.451 11.277 -5.980 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.074 8.787 -6.888 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.319 11.471 -6.778 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.155 10.993 -8.209 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.630 11.135 -9.116 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.337 9.531 -8.808 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.093 10.012 -5.898 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.184 8.582 -6.442 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.523 9.621 -5.157 1.00 15.00 H new ATOM 736 N SER A 48 -2.109 10.630 -9.358 1.00 15.00 N ATOM 737 CA SER A 48 -1.741 10.471 -10.754 1.00 15.00 C ATOM 738 C SER A 48 -0.812 9.272 -10.885 1.00 15.00 C ATOM 739 O SER A 48 -0.842 8.560 -11.887 1.00 15.00 O ATOM 740 CB SER A 48 -1.093 11.738 -11.313 1.00 15.00 C ATOM 741 OG SER A 48 0.090 12.061 -10.602 1.00 15.00 O ATOM 0 H SER A 48 -1.882 11.532 -8.939 1.00 15.00 H new ATOM 0 HA SER A 48 -2.642 10.297 -11.342 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.860 11.596 -12.368 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.797 12.568 -11.251 1.00 15.00 H new ATOM 0 HG SER A 48 0.487 12.874 -10.979 1.00 15.00 H new ATOM 747 N GLN A 49 -0.037 9.006 -9.832 1.00 15.00 N ATOM 748 CA GLN A 49 0.829 7.835 -9.822 1.00 15.00 C ATOM 749 C GLN A 49 -0.073 6.617 -9.959 1.00 15.00 C ATOM 750 O GLN A 49 0.232 5.663 -10.672 1.00 15.00 O ATOM 751 CB GLN A 49 1.644 7.763 -8.523 1.00 15.00 C ATOM 752 CG GLN A 49 3.138 7.600 -8.750 1.00 15.00 C ATOM 753 CD GLN A 49 3.747 8.778 -9.485 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.588 8.490 -10.472 1.00 15.00 O flip ATOM 755 NE2 GLN A 49 3.466 9.934 -9.169 1.00 15.00 N flip ATOM 0 H GLN A 49 0.006 9.578 -8.989 1.00 15.00 H new ATOM 0 HA GLN A 49 1.547 7.882 -10.641 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.470 8.670 -7.944 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.283 6.928 -7.923 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.637 7.479 -7.788 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.318 6.688 -9.320 1.00 15.00 H new ATOM 0 HE21 GLN A 49 2.815 10.110 -8.404 1.00 15.00 H new ATOM 0 HE22 GLN A 49 3.884 10.716 -9.672 1.00 15.00 H new ATOM 764 N VAL A 50 -1.224 6.715 -9.298 1.00 15.00 N ATOM 765 CA VAL A 50 -2.255 5.701 -9.340 1.00 15.00 C ATOM 766 C VAL A 50 -3.191 6.005 -10.511 1.00 15.00 C ATOM 767 O VAL A 50 -3.333 5.205 -11.432 1.00 15.00 O ATOM 768 CB VAL A 50 -3.057 5.688 -8.021 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.082 4.568 -8.013 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.116 5.573 -6.828 1.00 15.00 C ATOM 0 H VAL A 50 -1.463 7.515 -8.712 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.795 4.721 -9.470 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.598 6.631 -7.943 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.631 4.584 -7.072 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.777 4.705 -8.841 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.574 3.609 -8.120 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.697 5.565 -5.906 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.543 4.649 -6.904 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.434 6.423 -6.820 1.00 15.00 H new ATOM 780 N SER A 51 -3.802 7.193 -10.476 1.00 15.00 N ATOM 781 CA SER A 51 -4.703 7.650 -11.531 1.00 15.00 C ATOM 782 C SER A 51 -4.228 7.227 -12.919 1.00 15.00 C ATOM 783 O SER A 51 -4.989 6.661 -13.706 1.00 15.00 O ATOM 784 CB SER A 51 -4.837 9.175 -11.485 1.00 15.00 C ATOM 785 OG SER A 51 -6.199 9.567 -11.479 1.00 15.00 O ATOM 0 H SER A 51 -3.684 7.862 -9.715 1.00 15.00 H new ATOM 0 HA SER A 51 -5.671 7.183 -11.350 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.340 9.560 -10.594 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.333 9.614 -12.346 1.00 15.00 H new ATOM 0 HG SER A 51 -6.258 10.545 -11.448 1.00 15.00 H new ATOM 791 N ASN A 52 -2.973 7.534 -13.218 1.00 15.00 N ATOM 792 CA ASN A 52 -2.394 7.218 -14.524 1.00 15.00 C ATOM 793 C ASN A 52 -2.040 5.737 -14.676 1.00 15.00 C ATOM 794 O ASN A 52 -2.350 5.126 -15.695 1.00 15.00 O ATOM 795 CB ASN A 52 -1.152 8.079 -14.774 1.00 15.00 C ATOM 796 CG ASN A 52 -1.228 8.835 -16.085 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.940 8.287 -17.149 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.619 10.103 -16.015 1.00 15.00 N ATOM 0 H ASN A 52 -2.333 8.002 -12.576 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.158 7.442 -15.269 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -1.034 8.788 -13.955 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.267 7.443 -14.775 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.690 10.662 -16.865 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -1.848 10.517 -15.111 1.00 15.00 H new ATOM 805 N TRP A 53 -1.370 5.170 -13.677 1.00 15.00 N ATOM 806 CA TRP A 53 -0.954 3.764 -13.729 1.00 15.00 C ATOM 807 C TRP A 53 -2.062 2.846 -14.227 1.00 15.00 C ATOM 808 O TRP A 53 -1.817 1.930 -15.013 1.00 15.00 O ATOM 809 CB TRP A 53 -0.522 3.281 -12.351 1.00 15.00 C ATOM 810 CG TRP A 53 0.054 1.898 -12.366 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.375 1.554 -12.336 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.680 0.671 -12.420 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.505 0.185 -12.367 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.256 -0.379 -12.418 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.040 0.360 -12.468 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.127 -1.718 -12.463 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.420 -0.966 -12.512 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.467 -1.991 -12.508 1.00 15.00 C ATOM 0 H TRP A 53 -1.102 5.657 -12.822 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.121 3.720 -14.431 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.218 3.972 -11.946 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.380 3.303 -11.679 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.197 2.254 -12.294 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.387 -0.327 -12.354 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.783 1.144 -12.471 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.606 -2.511 -12.462 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.470 -1.217 -12.550 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.796 -3.019 -12.541 1.00 15.00 H new ATOM 829 N PHE A 54 -3.271 3.070 -13.738 1.00 15.00 N ATOM 830 CA PHE A 54 -4.400 2.232 -14.107 1.00 15.00 C ATOM 831 C PHE A 54 -4.845 2.509 -15.534 1.00 15.00 C ATOM 832 O PHE A 54 -4.892 1.605 -16.369 1.00 15.00 O ATOM 833 CB PHE A 54 -5.564 2.443 -13.138 1.00 15.00 C ATOM 834 CG PHE A 54 -5.239 2.041 -11.727 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.161 2.605 -11.068 1.00 15.00 C ATOM 836 CD2 PHE A 54 -6.007 1.102 -11.061 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.849 2.246 -9.779 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.702 0.734 -9.764 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.621 1.308 -9.121 1.00 15.00 C ATOM 0 H PHE A 54 -3.495 3.822 -13.087 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.079 1.192 -14.048 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.854 3.494 -13.152 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.424 1.870 -13.483 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.554 3.340 -11.576 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.853 0.652 -11.560 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.003 2.696 -9.281 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -6.307 -0.001 -9.254 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.381 1.024 -8.107 1.00 15.00 H new ATOM 849 N GLY A 55 -5.166 3.765 -15.811 1.00 15.00 N ATOM 850 CA GLY A 55 -5.599 4.138 -17.146 1.00 15.00 C ATOM 851 C GLY A 55 -4.473 4.083 -18.164 1.00 15.00 C ATOM 852 O GLY A 55 -4.705 4.233 -19.364 1.00 15.00 O ATOM 0 H GLY A 55 -5.135 4.531 -15.139 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.402 3.472 -17.462 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -6.012 5.146 -17.121 1.00 15.00 H new ATOM 856 N ASN A 56 -3.250 3.869 -17.686 1.00 15.00 N ATOM 857 CA ASN A 56 -2.084 3.795 -18.552 1.00 15.00 C ATOM 858 C ASN A 56 -1.741 2.345 -18.872 1.00 15.00 C ATOM 859 O ASN A 56 -1.353 2.029 -19.989 1.00 15.00 O ATOM 860 CB ASN A 56 -0.891 4.490 -17.894 1.00 15.00 C ATOM 861 CG ASN A 56 0.395 4.313 -18.678 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.995 3.134 -18.565 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 0.843 5.223 -19.376 1.00 15.00 N flip ATOM 0 H ASN A 56 -3.043 3.743 -16.695 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.317 4.306 -19.486 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.106 5.554 -17.792 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.755 4.095 -16.887 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.348 6.113 -19.433 1.00 15.00 H new ATOM 0 HD22 ASN A 56 1.709 5.087 -19.897 1.00 15.00 H new ATOM 870 N LYS A 57 -1.869 1.477 -17.873 1.00 15.00 N ATOM 871 CA LYS A 57 -1.571 0.059 -18.039 1.00 15.00 C ATOM 872 C LYS A 57 -2.748 -0.696 -18.653 1.00 15.00 C ATOM 873 O LYS A 57 -2.565 -1.737 -19.280 1.00 15.00 O ATOM 874 CB LYS A 57 -1.198 -0.558 -16.692 1.00 15.00 C ATOM 875 CG LYS A 57 -0.383 -1.833 -16.814 1.00 15.00 C ATOM 876 CD LYS A 57 1.073 -1.606 -16.435 1.00 15.00 C ATOM 877 CE LYS A 57 2.019 -2.248 -17.437 1.00 15.00 C ATOM 878 NZ LYS A 57 2.799 -1.232 -18.197 1.00 15.00 N ATOM 0 H LYS A 57 -2.179 1.733 -16.936 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.727 -0.026 -18.724 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.632 0.171 -16.112 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -2.110 -0.771 -16.134 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.811 -2.602 -16.171 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.439 -2.205 -17.837 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.272 -0.536 -16.380 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.260 -2.017 -15.443 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.705 -2.914 -16.913 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.448 -2.862 -18.133 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.431 -1.711 -18.869 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 2.147 -0.612 -18.718 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.364 -0.662 -17.536 1.00 15.00 H new