USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 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 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.102 USER MOD Set 1.3: A 49 GLN : amide:sc= -0.336 X(o=-0.23,f=-0.23) USER MOD Set 2.1: A 24 SER OG : rot -125:sc= 1.12 USER MOD Set 2.2: A 25 HIS : no HD1:sc= 0 X(o=1.1,f=0.91) USER MOD Single : A 13 GLN : amide:sc= -4.43 K(o=-4.4,f=-6.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4.29 K(o=-4.3,f=-8!) USER MOD Single : A 21 TYR OH : rot 30:sc= -2.09! 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 X(o=0,f=0.021) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -119:sc= -1.35 (180deg=-4.89!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot -119:sc= -3.6! USER MOD Single : A 51 SER OG : rot 180:sc= -1.25 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 ASN : amide:sc= -0.234 X(o=-0.23,f=-0.063) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.759 -1.209 -2.744 1.00 15.00 N ATOM 187 CA GLN A 13 5.910 -2.216 -3.373 1.00 15.00 C ATOM 188 C GLN A 13 4.602 -1.619 -3.894 1.00 15.00 C ATOM 189 O GLN A 13 3.628 -2.342 -4.105 1.00 15.00 O ATOM 190 CB GLN A 13 5.610 -3.345 -2.387 1.00 15.00 C ATOM 191 CG GLN A 13 6.763 -4.321 -2.216 1.00 15.00 C ATOM 192 CD GLN A 13 6.970 -5.197 -3.436 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.499 -6.333 -3.485 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.680 -4.672 -4.430 1.00 15.00 N ATOM 0 HA GLN A 13 6.457 -2.613 -4.228 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.362 -2.914 -1.417 1.00 15.00 H new ATOM 0 HB3 GLN A 13 4.730 -3.890 -2.728 1.00 15.00 H new ATOM 0 HG2 GLN A 13 7.678 -3.765 -2.013 1.00 15.00 H new ATOM 0 HG3 GLN A 13 6.574 -4.952 -1.348 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.052 -3.726 -4.347 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.853 -5.215 -5.276 1.00 15.00 H new ATOM 203 N ALA A 14 4.577 -0.307 -4.108 1.00 15.00 N ATOM 204 CA ALA A 14 3.376 0.354 -4.608 1.00 15.00 C ATOM 205 C ALA A 14 2.939 -0.262 -5.935 1.00 15.00 C ATOM 206 O ALA A 14 1.815 -0.741 -6.070 1.00 15.00 O ATOM 207 CB ALA A 14 3.620 1.850 -4.763 1.00 15.00 C ATOM 0 H ALA A 14 5.368 0.316 -3.945 1.00 15.00 H new ATOM 0 HA ALA A 14 2.573 0.210 -3.885 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.715 2.329 -5.137 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.884 2.278 -3.796 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.435 2.015 -5.467 1.00 15.00 H new ATOM 213 N THR A 15 3.843 -0.269 -6.907 1.00 15.00 N ATOM 214 CA THR A 15 3.554 -0.852 -8.214 1.00 15.00 C ATOM 215 C THR A 15 3.064 -2.286 -8.045 1.00 15.00 C ATOM 216 O THR A 15 2.316 -2.802 -8.876 1.00 15.00 O ATOM 217 CB THR A 15 4.811 -0.819 -9.086 1.00 15.00 C ATOM 218 OG1 THR A 15 5.001 0.470 -9.643 1.00 15.00 O ATOM 219 CG2 THR A 15 4.794 -1.813 -10.229 1.00 15.00 C ATOM 0 H THR A 15 4.781 0.121 -6.817 1.00 15.00 H new ATOM 0 HA THR A 15 2.772 -0.270 -8.702 1.00 15.00 H new ATOM 0 HB THR A 15 5.625 -1.089 -8.413 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.810 0.471 -10.196 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.719 -1.727 -10.799 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.705 -2.824 -9.831 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.945 -1.604 -10.880 1.00 15.00 H new ATOM 227 N GLU A 16 3.468 -2.910 -6.944 1.00 15.00 N ATOM 228 CA GLU A 16 3.046 -4.269 -6.643 1.00 15.00 C ATOM 229 C GLU A 16 1.655 -4.208 -6.045 1.00 15.00 C ATOM 230 O GLU A 16 0.804 -5.052 -6.314 1.00 15.00 O ATOM 231 CB GLU A 16 4.019 -4.946 -5.677 1.00 15.00 C ATOM 232 CG GLU A 16 5.229 -5.556 -6.367 1.00 15.00 C ATOM 233 CD GLU A 16 5.490 -6.987 -5.937 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.855 -7.443 -4.964 1.00 15.00 O ATOM 235 OE2 GLU A 16 6.333 -7.653 -6.576 1.00 15.00 O ATOM 0 H GLU A 16 4.087 -2.495 -6.247 1.00 15.00 H new ATOM 0 HA GLU A 16 3.037 -4.862 -7.557 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.359 -4.215 -4.943 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.491 -5.726 -5.129 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.079 -5.527 -7.446 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.109 -4.950 -6.151 1.00 15.00 H new ATOM 242 N ILE A 17 1.431 -3.157 -5.267 1.00 15.00 N ATOM 243 CA ILE A 17 0.144 -2.909 -4.653 1.00 15.00 C ATOM 244 C ILE A 17 -0.882 -2.690 -5.752 1.00 15.00 C ATOM 245 O ILE A 17 -1.950 -3.301 -5.775 1.00 15.00 O ATOM 246 CB ILE A 17 0.218 -1.646 -3.763 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.950 -1.938 -2.451 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.171 -1.088 -3.486 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.625 -3.288 -1.862 1.00 15.00 C ATOM 0 H ILE A 17 2.139 -2.456 -5.047 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.139 -3.761 -4.035 1.00 15.00 H new ATOM 0 HB ILE A 17 0.785 -0.892 -4.309 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.025 -1.876 -2.623 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.698 -1.165 -1.725 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.088 -0.201 -2.858 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.651 -0.823 -4.428 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.770 -1.841 -2.973 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.181 -3.424 -0.934 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.444 -3.348 -1.657 1.00 15.00 H new ATOM 0 HD13 ILE A 17 0.903 -4.070 -2.569 1.00 15.00 H new ATOM 261 N LEU A 18 -0.513 -1.812 -6.669 1.00 15.00 N ATOM 262 CA LEU A 18 -1.337 -1.473 -7.812 1.00 15.00 C ATOM 263 C LEU A 18 -1.528 -2.690 -8.704 1.00 15.00 C ATOM 264 O LEU A 18 -2.630 -2.971 -9.168 1.00 15.00 O ATOM 265 CB LEU A 18 -0.639 -0.377 -8.599 1.00 15.00 C ATOM 266 CG LEU A 18 -0.302 0.881 -7.797 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.455 1.875 -8.661 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.567 1.511 -7.231 1.00 15.00 C ATOM 0 H LEU A 18 0.375 -1.311 -6.639 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.315 -1.134 -7.470 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.283 -0.781 -9.016 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.273 -0.095 -9.440 1.00 15.00 H new ATOM 0 HG LEU A 18 0.338 0.597 -6.962 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.687 2.764 -8.075 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.381 1.420 -9.012 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.159 2.155 -9.517 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.306 2.404 -6.664 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.235 1.782 -8.048 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.067 0.798 -6.575 1.00 15.00 H new ATOM 280 N ASN A 19 -0.434 -3.406 -8.932 1.00 15.00 N ATOM 281 CA ASN A 19 -0.459 -4.600 -9.762 1.00 15.00 C ATOM 282 C ASN A 19 -1.326 -5.665 -9.113 1.00 15.00 C ATOM 283 O ASN A 19 -2.174 -6.274 -9.763 1.00 15.00 O ATOM 284 CB ASN A 19 0.957 -5.137 -9.975 1.00 15.00 C ATOM 285 CG ASN A 19 0.988 -6.332 -10.908 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.143 -7.223 -10.823 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.966 -6.356 -11.807 1.00 15.00 N ATOM 0 H ASN A 19 0.484 -3.178 -8.551 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.880 -4.338 -10.733 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.585 -4.345 -10.382 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.384 -5.420 -9.013 1.00 15.00 H new ATOM 0 HD21 ASN A 19 2.038 -7.135 -12.462 1.00 15.00 H new ATOM 0 HD22 ASN A 19 2.645 -5.596 -11.842 1.00 15.00 H new ATOM 294 N GLU A 20 -1.117 -5.871 -7.818 1.00 15.00 N ATOM 295 CA GLU A 20 -1.892 -6.849 -7.075 1.00 15.00 C ATOM 296 C GLU A 20 -3.331 -6.377 -6.938 1.00 15.00 C ATOM 297 O GLU A 20 -4.256 -7.187 -6.890 1.00 15.00 O ATOM 298 CB GLU A 20 -1.282 -7.088 -5.691 1.00 15.00 C ATOM 299 CG GLU A 20 -0.339 -8.281 -5.637 1.00 15.00 C ATOM 300 CD GLU A 20 0.678 -8.279 -6.762 1.00 15.00 C ATOM 301 OE1 GLU A 20 1.523 -7.361 -6.796 1.00 15.00 O ATOM 302 OE2 GLU A 20 0.627 -9.196 -7.609 1.00 15.00 O ATOM 0 H GLU A 20 -0.419 -5.374 -7.265 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.876 -7.791 -7.624 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.741 -6.194 -5.383 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -2.086 -7.238 -4.970 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.184 -8.282 -4.681 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -0.922 -9.201 -5.682 1.00 15.00 H new ATOM 309 N TYR A 21 -3.522 -5.058 -6.884 1.00 15.00 N ATOM 310 CA TYR A 21 -4.867 -4.505 -6.765 1.00 15.00 C ATOM 311 C TYR A 21 -5.560 -4.484 -8.123 1.00 15.00 C ATOM 312 O TYR A 21 -6.777 -4.634 -8.216 1.00 15.00 O ATOM 313 CB TYR A 21 -4.830 -3.093 -6.186 1.00 15.00 C ATOM 314 CG TYR A 21 -6.200 -2.464 -6.079 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.214 -3.086 -5.363 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.484 -1.256 -6.704 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.472 -2.523 -5.270 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.738 -0.684 -6.614 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.729 -1.320 -5.897 1.00 15.00 C ATOM 320 OH TYR A 21 -9.980 -0.755 -5.808 1.00 15.00 O ATOM 0 H TYR A 21 -2.775 -4.365 -6.920 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.430 -5.146 -6.086 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.372 -3.123 -5.198 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.196 -2.466 -6.812 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -7.016 -4.026 -4.870 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.712 -0.756 -7.269 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.250 -3.021 -4.710 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.941 0.257 -7.103 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.394 -1.010 -4.957 1.00 15.00 H new ATOM 330 N PHE A 22 -4.769 -4.284 -9.167 1.00 15.00 N ATOM 331 CA PHE A 22 -5.283 -4.226 -10.527 1.00 15.00 C ATOM 332 C PHE A 22 -5.473 -5.624 -11.108 1.00 15.00 C ATOM 333 O PHE A 22 -6.507 -5.925 -11.703 1.00 15.00 O ATOM 334 CB PHE A 22 -4.324 -3.420 -11.402 1.00 15.00 C ATOM 335 CG PHE A 22 -4.804 -3.221 -12.809 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.070 -2.717 -13.060 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.984 -3.535 -13.879 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.509 -2.530 -14.356 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.419 -3.351 -15.178 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.684 -2.846 -15.416 1.00 15.00 C ATOM 0 H PHE A 22 -3.759 -4.158 -9.096 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.258 -3.738 -10.506 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.162 -2.445 -10.943 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.359 -3.925 -11.426 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.720 -2.468 -12.234 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.994 -3.928 -13.697 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.498 -2.137 -14.540 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.772 -3.601 -16.006 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.026 -2.699 -16.430 1.00 15.00 H new ATOM 350 N TYR A 23 -4.467 -6.473 -10.930 1.00 15.00 N ATOM 351 CA TYR A 23 -4.521 -7.839 -11.436 1.00 15.00 C ATOM 352 C TYR A 23 -5.605 -8.637 -10.719 1.00 15.00 C ATOM 353 O TYR A 23 -6.557 -9.097 -11.341 1.00 15.00 O ATOM 354 CB TYR A 23 -3.167 -8.527 -11.258 1.00 15.00 C ATOM 355 CG TYR A 23 -2.114 -8.074 -12.248 1.00 15.00 C ATOM 356 CD1 TYR A 23 -1.963 -6.731 -12.571 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.265 -8.993 -12.855 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.000 -6.317 -13.470 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.299 -8.586 -13.755 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.171 -7.247 -14.059 1.00 15.00 C ATOM 361 OH TYR A 23 0.791 -6.838 -14.954 1.00 15.00 O ATOM 0 H TYR A 23 -3.604 -6.239 -10.439 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.762 -7.798 -12.498 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.805 -8.340 -10.247 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.302 -9.604 -11.354 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.610 -5.998 -12.111 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.362 -10.042 -12.619 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.897 -5.269 -13.710 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.352 -9.313 -14.218 1.00 15.00 H new ATOM 0 HH TYR A 23 1.290 -7.617 -15.276 1.00 15.00 H new ATOM 371 N SER A 24 -5.458 -8.777 -9.401 1.00 15.00 N ATOM 372 CA SER A 24 -6.432 -9.484 -8.573 1.00 15.00 C ATOM 373 C SER A 24 -7.836 -9.176 -9.050 1.00 15.00 C ATOM 374 O SER A 24 -8.732 -10.020 -9.046 1.00 15.00 O ATOM 375 CB SER A 24 -6.277 -9.081 -7.105 1.00 15.00 C ATOM 376 OG SER A 24 -6.677 -7.738 -6.899 1.00 15.00 O ATOM 0 H SER A 24 -4.664 -8.405 -8.881 1.00 15.00 H new ATOM 0 HA SER A 24 -6.253 -10.556 -8.660 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.876 -9.742 -6.478 1.00 15.00 H new ATOM 0 HB3 SER A 24 -5.238 -9.205 -6.798 1.00 15.00 H new ATOM 0 HG SER A 24 -5.950 -7.242 -6.468 1.00 15.00 H new ATOM 382 N HIS A 25 -7.997 -7.919 -9.426 1.00 15.00 N ATOM 383 CA HIS A 25 -9.255 -7.383 -9.881 1.00 15.00 C ATOM 384 C HIS A 25 -9.236 -7.093 -11.380 1.00 15.00 C ATOM 385 O HIS A 25 -9.903 -6.173 -11.852 1.00 15.00 O ATOM 386 CB HIS A 25 -9.505 -6.104 -9.108 1.00 15.00 C ATOM 387 CG HIS A 25 -9.902 -6.345 -7.689 1.00 15.00 C ATOM 388 ND1 HIS A 25 -11.010 -7.080 -7.335 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.315 -5.968 -6.527 1.00 15.00 C ATOM 390 CE1 HIS A 25 -11.089 -7.146 -6.019 1.00 15.00 C ATOM 391 NE2 HIS A 25 -10.074 -6.478 -5.505 1.00 15.00 N ATOM 0 H HIS A 25 -7.240 -7.235 -9.421 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.048 -8.111 -9.710 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.603 -5.492 -9.128 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.288 -5.533 -9.606 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.417 -5.376 -6.425 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.855 -7.660 -5.458 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.885 -6.360 -4.510 1.00 15.00 H new ATOM 400 N LEU A 26 -8.463 -7.877 -12.118 1.00 15.00 N ATOM 401 CA LEU A 26 -8.345 -7.706 -13.559 1.00 15.00 C ATOM 402 C LEU A 26 -9.673 -7.993 -14.252 1.00 15.00 C ATOM 403 O LEU A 26 -10.022 -7.343 -15.237 1.00 15.00 O ATOM 404 CB LEU A 26 -7.245 -8.620 -14.105 1.00 15.00 C ATOM 405 CG LEU A 26 -7.182 -8.737 -15.629 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.195 -7.359 -16.274 1.00 15.00 C ATOM 407 CD2 LEU A 26 -5.943 -9.513 -16.047 1.00 15.00 C ATOM 0 H LEU A 26 -7.905 -8.642 -11.740 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.077 -6.670 -13.764 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.283 -8.256 -13.746 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.384 -9.617 -13.687 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.063 -9.280 -15.971 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.150 -7.464 -17.358 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.111 -6.837 -15.998 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.334 -6.787 -15.929 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -5.911 -9.589 -17.134 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.052 -8.994 -15.693 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -5.977 -10.513 -15.614 1.00 15.00 H new ATOM 419 N SER A 27 -10.415 -8.964 -13.729 1.00 15.00 N ATOM 420 CA SER A 27 -11.709 -9.325 -14.299 1.00 15.00 C ATOM 421 C SER A 27 -12.624 -8.106 -14.361 1.00 15.00 C ATOM 422 O SER A 27 -13.514 -8.025 -15.207 1.00 15.00 O ATOM 423 CB SER A 27 -12.366 -10.430 -13.469 1.00 15.00 C ATOM 424 OG SER A 27 -12.700 -9.965 -12.174 1.00 15.00 O ATOM 0 H SER A 27 -10.144 -9.514 -12.914 1.00 15.00 H new ATOM 0 HA SER A 27 -11.547 -9.693 -15.312 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.265 -10.783 -13.975 1.00 15.00 H new ATOM 0 HB3 SER A 27 -11.689 -11.281 -13.390 1.00 15.00 H new ATOM 0 HG SER A 27 -13.120 -10.689 -11.665 1.00 15.00 H new ATOM 430 N ASN A 28 -12.392 -7.159 -13.458 1.00 15.00 N ATOM 431 CA ASN A 28 -13.185 -5.937 -13.402 1.00 15.00 C ATOM 432 C ASN A 28 -12.643 -4.998 -12.327 1.00 15.00 C ATOM 433 O ASN A 28 -13.200 -4.904 -11.233 1.00 15.00 O ATOM 434 CB ASN A 28 -14.653 -6.266 -13.125 1.00 15.00 C ATOM 435 CG ASN A 28 -15.598 -5.461 -13.996 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.720 -5.711 -15.195 1.00 15.00 O ATOM 437 ND2 ASN A 28 -16.272 -4.488 -13.396 1.00 15.00 N ATOM 0 H ASN A 28 -11.658 -7.215 -12.752 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.116 -5.437 -14.368 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.823 -7.329 -13.295 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.875 -6.071 -12.076 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.922 -3.913 -13.931 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -16.140 -4.316 -12.399 1.00 15.00 H new ATOM 444 N PRO A 29 -11.541 -4.289 -12.627 1.00 15.00 N ATOM 445 CA PRO A 29 -10.918 -3.359 -11.692 1.00 15.00 C ATOM 446 C PRO A 29 -11.648 -2.020 -11.638 1.00 15.00 C ATOM 447 O PRO A 29 -12.412 -1.760 -10.708 1.00 15.00 O ATOM 448 CB PRO A 29 -9.488 -3.183 -12.236 1.00 15.00 C ATOM 449 CG PRO A 29 -9.405 -4.002 -13.490 1.00 15.00 C ATOM 450 CD PRO A 29 -10.813 -4.337 -13.896 1.00 15.00 C ATOM 0 HA PRO A 29 -10.943 -3.736 -10.670 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.278 -2.134 -12.444 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.751 -3.517 -11.505 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -8.899 -3.447 -14.279 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.827 -4.910 -13.319 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.207 -3.619 -14.615 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.876 -5.321 -14.361 1.00 15.00 H new ATOM 458 N TYR A 30 -11.409 -1.173 -12.643 1.00 15.00 N ATOM 459 CA TYR A 30 -12.040 0.144 -12.719 1.00 15.00 C ATOM 460 C TYR A 30 -12.187 0.779 -11.334 1.00 15.00 C ATOM 461 O TYR A 30 -13.287 1.149 -10.927 1.00 15.00 O ATOM 462 CB TYR A 30 -13.408 0.034 -13.396 1.00 15.00 C ATOM 463 CG TYR A 30 -13.347 0.122 -14.905 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.305 -0.462 -15.612 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.330 0.794 -15.621 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.242 -0.383 -16.989 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.276 0.878 -17.000 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.230 0.288 -17.679 1.00 15.00 C ATOM 469 OH TYR A 30 -13.172 0.369 -19.051 1.00 15.00 O ATOM 0 H TYR A 30 -10.779 -1.379 -13.418 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.394 0.789 -13.314 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.868 -0.913 -13.114 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.055 0.827 -13.020 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.529 -0.988 -15.075 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.149 1.258 -15.092 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.424 -0.844 -17.523 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.048 1.403 -17.543 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.944 0.874 -19.382 1.00 15.00 H new ATOM 479 N PRO A 31 -11.074 0.910 -10.588 1.00 15.00 N ATOM 480 CA PRO A 31 -11.092 1.499 -9.244 1.00 15.00 C ATOM 481 C PRO A 31 -11.655 2.914 -9.239 1.00 15.00 C ATOM 482 O PRO A 31 -11.089 3.819 -9.851 1.00 15.00 O ATOM 483 CB PRO A 31 -9.616 1.513 -8.833 1.00 15.00 C ATOM 484 CG PRO A 31 -8.971 0.477 -9.684 1.00 15.00 C ATOM 485 CD PRO A 31 -9.716 0.496 -10.987 1.00 15.00 C ATOM 0 HA PRO A 31 -11.730 0.933 -8.565 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.169 2.494 -8.998 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.499 1.283 -7.774 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -7.914 0.697 -9.835 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -9.028 -0.505 -9.215 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.273 1.196 -11.695 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.717 -0.483 -11.465 1.00 15.00 H new ATOM 493 N SER A 32 -12.770 3.099 -8.541 1.00 15.00 N ATOM 494 CA SER A 32 -13.405 4.408 -8.454 1.00 15.00 C ATOM 495 C SER A 32 -12.446 5.430 -7.853 1.00 15.00 C ATOM 496 O SER A 32 -11.302 5.108 -7.533 1.00 15.00 O ATOM 497 CB SER A 32 -14.679 4.328 -7.610 1.00 15.00 C ATOM 498 OG SER A 32 -15.577 3.363 -8.132 1.00 15.00 O ATOM 0 H SER A 32 -13.252 2.360 -8.028 1.00 15.00 H new ATOM 0 HA SER A 32 -13.669 4.727 -9.462 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.422 4.072 -6.582 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.164 5.304 -7.584 1.00 15.00 H new ATOM 0 HG SER A 32 -16.382 3.330 -7.574 1.00 15.00 H new ATOM 504 N GLU A 33 -12.918 6.661 -7.701 1.00 15.00 N ATOM 505 CA GLU A 33 -12.098 7.727 -7.138 1.00 15.00 C ATOM 506 C GLU A 33 -11.618 7.365 -5.735 1.00 15.00 C ATOM 507 O GLU A 33 -10.582 7.848 -5.282 1.00 15.00 O ATOM 508 CB GLU A 33 -12.888 9.037 -7.098 1.00 15.00 C ATOM 509 CG GLU A 33 -12.739 9.875 -8.357 1.00 15.00 C ATOM 510 CD GLU A 33 -14.063 10.423 -8.852 1.00 15.00 C ATOM 511 OE1 GLU A 33 -14.810 11.000 -8.035 1.00 15.00 O ATOM 512 OE2 GLU A 33 -14.353 10.275 -10.058 1.00 15.00 O ATOM 0 H GLU A 33 -13.863 6.946 -7.959 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.224 7.855 -7.777 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.943 8.811 -6.945 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.560 9.624 -6.240 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -12.058 10.703 -8.160 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -12.285 9.269 -9.141 1.00 15.00 H new ATOM 519 N GLU A 34 -12.379 6.516 -5.052 1.00 15.00 N ATOM 520 CA GLU A 34 -12.031 6.093 -3.698 1.00 15.00 C ATOM 521 C GLU A 34 -10.819 5.164 -3.700 1.00 15.00 C ATOM 522 O GLU A 34 -9.814 5.438 -3.044 1.00 15.00 O ATOM 523 CB GLU A 34 -13.222 5.394 -3.041 1.00 15.00 C ATOM 524 CG GLU A 34 -13.095 5.268 -1.530 1.00 15.00 C ATOM 525 CD GLU A 34 -14.287 4.574 -0.902 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.380 4.607 -1.504 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.127 3.996 0.194 1.00 15.00 O ATOM 0 H GLU A 34 -13.241 6.107 -5.413 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.774 6.984 -3.125 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.132 5.946 -3.276 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.332 4.399 -3.472 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.188 4.713 -1.290 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.986 6.261 -1.094 1.00 15.00 H new ATOM 534 N ALA A 35 -10.922 4.062 -4.438 1.00 15.00 N ATOM 535 CA ALA A 35 -9.839 3.088 -4.522 1.00 15.00 C ATOM 536 C ALA A 35 -8.520 3.751 -4.906 1.00 15.00 C ATOM 537 O ALA A 35 -7.493 3.523 -4.269 1.00 15.00 O ATOM 538 CB ALA A 35 -10.192 1.995 -5.518 1.00 15.00 C ATOM 0 H ALA A 35 -11.747 3.821 -4.988 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.711 2.643 -3.535 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.376 1.274 -5.572 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.102 1.489 -5.196 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.351 2.437 -6.502 1.00 15.00 H new ATOM 544 N LYS A 36 -8.556 4.572 -5.949 1.00 15.00 N ATOM 545 CA LYS A 36 -7.364 5.267 -6.414 1.00 15.00 C ATOM 546 C LYS A 36 -6.791 6.138 -5.302 1.00 15.00 C ATOM 547 O LYS A 36 -5.656 5.935 -4.868 1.00 15.00 O ATOM 548 CB LYS A 36 -7.704 6.106 -7.652 1.00 15.00 C ATOM 549 CG LYS A 36 -6.676 7.173 -7.988 1.00 15.00 C ATOM 550 CD LYS A 36 -7.239 8.565 -7.763 1.00 15.00 C ATOM 551 CE LYS A 36 -7.995 9.065 -8.984 1.00 15.00 C ATOM 552 NZ LYS A 36 -8.958 10.147 -8.637 1.00 15.00 N ATOM 0 H LYS A 36 -9.398 4.772 -6.488 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.605 4.535 -6.690 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.812 5.441 -8.508 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.670 6.586 -7.497 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -5.787 7.033 -7.372 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.364 7.067 -9.027 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.905 8.554 -6.901 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.427 9.254 -7.529 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.285 9.434 -9.724 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.532 8.235 -9.444 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.453 10.460 -9.496 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.651 9.788 -7.950 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.443 10.950 -8.222 1.00 15.00 H new ATOM 566 N GLU A 37 -7.580 7.098 -4.831 1.00 15.00 N ATOM 567 CA GLU A 37 -7.138 7.977 -3.755 1.00 15.00 C ATOM 568 C GLU A 37 -6.691 7.152 -2.552 1.00 15.00 C ATOM 569 O GLU A 37 -5.839 7.579 -1.772 1.00 15.00 O ATOM 570 CB GLU A 37 -8.257 8.938 -3.351 1.00 15.00 C ATOM 571 CG GLU A 37 -7.857 10.402 -3.425 1.00 15.00 C ATOM 572 CD GLU A 37 -7.225 10.898 -2.139 1.00 15.00 C ATOM 573 OE1 GLU A 37 -7.796 10.638 -1.059 1.00 15.00 O ATOM 574 OE2 GLU A 37 -6.161 11.548 -2.212 1.00 15.00 O ATOM 0 H GLU A 37 -8.522 7.286 -5.174 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.293 8.564 -4.114 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.118 8.772 -3.998 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.573 8.707 -2.334 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.156 10.542 -4.248 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.737 11.005 -3.649 1.00 15.00 H new ATOM 581 N GLU A 38 -7.267 5.959 -2.417 1.00 15.00 N ATOM 582 CA GLU A 38 -6.924 5.064 -1.321 1.00 15.00 C ATOM 583 C GLU A 38 -5.503 4.541 -1.487 1.00 15.00 C ATOM 584 O GLU A 38 -4.643 4.783 -0.645 1.00 15.00 O ATOM 585 CB GLU A 38 -7.909 3.897 -1.255 1.00 15.00 C ATOM 586 CG GLU A 38 -9.039 4.113 -0.262 1.00 15.00 C ATOM 587 CD GLU A 38 -9.878 2.867 -0.054 1.00 15.00 C ATOM 588 OE1 GLU A 38 -9.869 1.990 -0.943 1.00 15.00 O ATOM 589 OE2 GLU A 38 -10.544 2.768 0.997 1.00 15.00 O ATOM 0 H GLU A 38 -7.973 5.592 -3.055 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.984 5.625 -0.388 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.333 3.733 -2.246 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.368 2.990 -0.986 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.622 4.430 0.694 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.678 4.922 -0.615 1.00 15.00 H new ATOM 596 N LEU A 39 -5.252 3.834 -2.589 1.00 15.00 N ATOM 597 CA LEU A 39 -3.920 3.303 -2.855 1.00 15.00 C ATOM 598 C LEU A 39 -2.898 4.428 -2.821 1.00 15.00 C ATOM 599 O LEU A 39 -1.761 4.245 -2.388 1.00 15.00 O ATOM 600 CB LEU A 39 -3.871 2.618 -4.219 1.00 15.00 C ATOM 601 CG LEU A 39 -4.960 1.574 -4.463 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.035 1.224 -5.940 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.699 0.330 -3.629 1.00 15.00 C ATOM 0 H LEU A 39 -5.947 3.619 -3.304 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.686 2.569 -2.084 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.942 3.381 -4.994 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.899 2.139 -4.332 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.919 1.994 -4.160 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.815 0.479 -6.098 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.267 2.120 -6.515 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.077 0.821 -6.268 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.484 -0.404 -3.814 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.733 -0.095 -3.902 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.693 0.595 -2.572 1.00 15.00 H new ATOM 615 N ALA A 40 -3.322 5.594 -3.289 1.00 15.00 N ATOM 616 CA ALA A 40 -2.459 6.763 -3.324 1.00 15.00 C ATOM 617 C ALA A 40 -1.852 7.049 -1.950 1.00 15.00 C ATOM 618 O ALA A 40 -0.636 7.172 -1.814 1.00 15.00 O ATOM 619 CB ALA A 40 -3.237 7.972 -3.817 1.00 15.00 C ATOM 0 H ALA A 40 -4.262 5.754 -3.651 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.641 6.557 -4.015 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.581 8.842 -3.839 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.615 7.777 -4.820 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.073 8.165 -3.145 1.00 15.00 H new ATOM 625 N LYS A 41 -2.708 7.161 -0.935 1.00 15.00 N ATOM 626 CA LYS A 41 -2.251 7.442 0.418 1.00 15.00 C ATOM 627 C LYS A 41 -1.636 6.212 1.093 1.00 15.00 C ATOM 628 O LYS A 41 -0.984 6.329 2.130 1.00 15.00 O ATOM 629 CB LYS A 41 -3.379 8.106 1.232 1.00 15.00 C ATOM 630 CG LYS A 41 -4.643 7.285 1.323 1.00 15.00 C ATOM 631 CD LYS A 41 -4.297 5.911 1.804 1.00 15.00 C ATOM 632 CE LYS A 41 -3.605 5.985 3.150 1.00 15.00 C ATOM 633 NZ LYS A 41 -3.137 4.651 3.620 1.00 15.00 N ATOM 0 H LYS A 41 -3.719 7.061 -1.027 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.432 8.160 0.368 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.015 8.305 2.240 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.617 9.070 0.783 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.350 7.756 2.006 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.129 7.232 0.349 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -5.201 5.308 1.885 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -3.648 5.417 1.080 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.754 6.663 3.082 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -4.290 6.407 3.885 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -3.606 4.415 4.518 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -3.370 3.930 2.907 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -2.107 4.675 3.764 1.00 15.00 H new ATOM 647 N LYS A 42 -1.828 5.035 0.495 1.00 15.00 N ATOM 648 CA LYS A 42 -1.274 3.806 1.051 1.00 15.00 C ATOM 649 C LYS A 42 0.248 3.870 1.096 1.00 15.00 C ATOM 650 O LYS A 42 0.861 3.634 2.137 1.00 15.00 O ATOM 651 CB LYS A 42 -1.719 2.598 0.223 1.00 15.00 C ATOM 652 CG LYS A 42 -2.710 1.698 0.943 1.00 15.00 C ATOM 653 CD LYS A 42 -4.024 1.609 0.187 1.00 15.00 C ATOM 654 CE LYS A 42 -5.156 1.141 1.088 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.993 0.100 0.432 1.00 15.00 N ATOM 0 H LYS A 42 -2.359 4.910 -0.367 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.648 3.697 2.069 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.169 2.950 -0.705 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.841 2.012 -0.050 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -2.284 0.701 1.055 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.891 2.082 1.947 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -4.271 2.585 -0.232 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.917 0.920 -0.651 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.742 0.743 2.014 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -5.781 1.992 1.358 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.753 -0.192 1.079 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -6.409 0.487 -0.439 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.402 -0.723 0.197 1.00 15.00 H new ATOM 669 N CYS A 43 0.849 4.189 -0.044 1.00 15.00 N ATOM 670 CA CYS A 43 2.300 4.283 -0.143 1.00 15.00 C ATOM 671 C CYS A 43 2.779 5.714 0.098 1.00 15.00 C ATOM 672 O CYS A 43 3.946 5.940 0.422 1.00 15.00 O ATOM 673 CB CYS A 43 2.763 3.803 -1.519 1.00 15.00 C ATOM 674 SG CYS A 43 3.431 2.123 -1.528 1.00 15.00 S ATOM 0 H CYS A 43 0.353 4.387 -0.913 1.00 15.00 H new ATOM 0 HA CYS A 43 2.733 3.645 0.627 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.922 3.852 -2.211 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.524 4.487 -1.894 1.00 15.00 H new ATOM 0 HG CYS A 43 4.669 2.151 -1.922 1.00 15.00 H new ATOM 680 N GLY A 44 1.877 6.677 -0.066 1.00 15.00 N ATOM 681 CA GLY A 44 2.236 8.069 0.135 1.00 15.00 C ATOM 682 C GLY A 44 2.900 8.670 -1.088 1.00 15.00 C ATOM 683 O GLY A 44 3.905 9.372 -0.979 1.00 15.00 O ATOM 0 H GLY A 44 0.906 6.519 -0.334 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.341 8.642 0.379 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.909 8.150 0.989 1.00 15.00 H new ATOM 687 N ILE A 45 2.335 8.387 -2.257 1.00 15.00 N ATOM 688 CA ILE A 45 2.872 8.895 -3.513 1.00 15.00 C ATOM 689 C ILE A 45 2.074 10.100 -4.010 1.00 15.00 C ATOM 690 O ILE A 45 2.065 11.160 -3.383 1.00 15.00 O ATOM 691 CB ILE A 45 2.913 7.778 -4.587 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.604 6.970 -4.585 1.00 15.00 C ATOM 693 CG2 ILE A 45 4.109 6.868 -4.359 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.592 5.809 -3.612 1.00 15.00 C ATOM 0 H ILE A 45 1.503 7.807 -2.360 1.00 15.00 H new ATOM 0 HA ILE A 45 3.894 9.227 -3.328 1.00 15.00 H new ATOM 0 HB ILE A 45 3.018 8.246 -5.566 1.00 15.00 H new ATOM 0 HG12 ILE A 45 0.778 7.639 -4.345 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.424 6.589 -5.590 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.124 6.089 -5.121 1.00 15.00 H new ATOM 0 HG22 ILE A 45 5.027 7.452 -4.419 1.00 15.00 H new ATOM 0 HG23 ILE A 45 4.035 6.410 -3.373 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.634 5.293 -3.674 1.00 15.00 H new ATOM 0 HD12 ILE A 45 2.395 5.116 -3.863 1.00 15.00 H new ATOM 0 HD13 ILE A 45 1.738 6.182 -2.598 1.00 15.00 H new ATOM 706 N THR A 46 1.404 9.915 -5.123 1.00 15.00 N ATOM 707 CA THR A 46 0.581 10.929 -5.738 1.00 15.00 C ATOM 708 C THR A 46 -0.406 10.224 -6.614 1.00 15.00 C ATOM 709 O THR A 46 -0.055 9.300 -7.343 1.00 15.00 O ATOM 710 CB THR A 46 1.400 11.914 -6.561 1.00 15.00 C ATOM 711 OG1 THR A 46 2.158 11.240 -7.549 1.00 15.00 O ATOM 712 CG2 THR A 46 2.353 12.748 -5.732 1.00 15.00 C ATOM 0 H THR A 46 1.416 9.035 -5.638 1.00 15.00 H new ATOM 0 HA THR A 46 0.084 11.512 -4.963 1.00 15.00 H new ATOM 0 HB THR A 46 0.668 12.581 -7.017 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.675 11.892 -8.066 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.903 13.427 -6.383 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.789 13.325 -5.000 1.00 15.00 H new ATOM 0 HG23 THR A 46 3.054 12.093 -5.215 1.00 15.00 H new ATOM 720 N VAL A 47 -1.645 10.615 -6.510 1.00 15.00 N ATOM 721 CA VAL A 47 -2.674 9.983 -7.253 1.00 15.00 C ATOM 722 C VAL A 47 -2.345 9.836 -8.710 1.00 15.00 C ATOM 723 O VAL A 47 -2.655 8.813 -9.295 1.00 15.00 O ATOM 724 CB VAL A 47 -3.985 10.709 -7.036 1.00 15.00 C ATOM 725 CG1 VAL A 47 -4.766 10.887 -8.318 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.720 9.906 -6.024 1.00 15.00 C ATOM 0 H VAL A 47 -1.959 11.377 -5.909 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.772 8.964 -6.879 1.00 15.00 H new ATOM 0 HB VAL A 47 -3.821 11.728 -6.685 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -5.697 11.413 -8.107 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.175 11.467 -9.027 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -4.990 9.910 -8.746 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.682 10.374 -5.817 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.882 8.898 -6.407 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.136 9.856 -5.105 1.00 15.00 H new ATOM 736 N SER A 48 -1.697 10.811 -9.302 1.00 15.00 N ATOM 737 CA SER A 48 -1.350 10.663 -10.704 1.00 15.00 C ATOM 738 C SER A 48 -0.522 9.395 -10.866 1.00 15.00 C ATOM 739 O SER A 48 -0.618 8.705 -11.878 1.00 15.00 O ATOM 740 CB SER A 48 -0.603 11.888 -11.233 1.00 15.00 C ATOM 741 OG SER A 48 -0.229 12.754 -10.174 1.00 15.00 O ATOM 0 H SER A 48 -1.407 11.684 -8.861 1.00 15.00 H new ATOM 0 HA SER A 48 -2.263 10.582 -11.295 1.00 15.00 H new ATOM 0 HB2 SER A 48 0.286 11.569 -11.777 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.234 12.425 -11.941 1.00 15.00 H new ATOM 0 HG SER A 48 0.249 13.529 -10.538 1.00 15.00 H new ATOM 747 N GLN A 49 0.237 9.051 -9.824 1.00 15.00 N ATOM 748 CA GLN A 49 1.005 7.817 -9.836 1.00 15.00 C ATOM 749 C GLN A 49 0.016 6.677 -10.031 1.00 15.00 C ATOM 750 O GLN A 49 0.253 5.739 -10.787 1.00 15.00 O ATOM 751 CB GLN A 49 1.779 7.643 -8.524 1.00 15.00 C ATOM 752 CG GLN A 49 3.184 7.096 -8.713 1.00 15.00 C ATOM 753 CD GLN A 49 4.049 7.998 -9.573 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.489 7.608 -10.654 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.299 9.210 -9.093 1.00 15.00 N ATOM 0 H GLN A 49 0.332 9.606 -8.973 1.00 15.00 H new ATOM 0 HA GLN A 49 1.741 7.832 -10.640 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.838 8.606 -8.017 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.222 6.972 -7.870 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.655 6.969 -7.738 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.127 6.109 -9.171 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.913 9.491 -8.192 1.00 15.00 H new ATOM 0 HE22 GLN A 49 4.877 9.860 -9.626 1.00 15.00 H new ATOM 764 N VAL A 50 -1.127 6.823 -9.362 1.00 15.00 N ATOM 765 CA VAL A 50 -2.225 5.880 -9.455 1.00 15.00 C ATOM 766 C VAL A 50 -3.145 6.301 -10.601 1.00 15.00 C ATOM 767 O VAL A 50 -3.373 5.541 -11.539 1.00 15.00 O ATOM 768 CB VAL A 50 -3.029 5.840 -8.137 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.190 4.862 -8.230 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.118 5.488 -6.969 1.00 15.00 C ATOM 0 H VAL A 50 -1.312 7.608 -8.737 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.821 4.885 -9.641 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.445 6.833 -7.965 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.737 4.856 -7.287 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.858 5.166 -9.035 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.808 3.862 -8.434 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.700 5.464 -6.048 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.669 4.510 -7.140 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.332 6.238 -6.882 1.00 15.00 H new ATOM 780 N SER A 51 -3.655 7.534 -10.520 1.00 15.00 N ATOM 781 CA SER A 51 -4.535 8.088 -11.544 1.00 15.00 C ATOM 782 C SER A 51 -4.120 7.652 -12.948 1.00 15.00 C ATOM 783 O SER A 51 -4.937 7.156 -13.725 1.00 15.00 O ATOM 784 CB SER A 51 -4.546 9.619 -11.455 1.00 15.00 C ATOM 785 OG SER A 51 -3.972 10.212 -12.610 1.00 15.00 O ATOM 0 H SER A 51 -3.468 8.170 -9.745 1.00 15.00 H new ATOM 0 HA SER A 51 -5.538 7.703 -11.360 1.00 15.00 H new ATOM 0 HB2 SER A 51 -5.571 9.970 -11.336 1.00 15.00 H new ATOM 0 HB3 SER A 51 -3.995 9.937 -10.570 1.00 15.00 H new ATOM 0 HG SER A 51 -3.996 11.188 -12.523 1.00 15.00 H new ATOM 791 N ASN A 52 -2.851 7.861 -13.268 1.00 15.00 N ATOM 792 CA ASN A 52 -2.321 7.512 -14.588 1.00 15.00 C ATOM 793 C ASN A 52 -2.069 6.008 -14.754 1.00 15.00 C ATOM 794 O ASN A 52 -2.371 5.439 -15.803 1.00 15.00 O ATOM 795 CB ASN A 52 -1.031 8.288 -14.865 1.00 15.00 C ATOM 796 CG ASN A 52 -1.220 9.370 -15.908 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.701 9.276 -17.020 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.967 10.410 -15.554 1.00 15.00 N ATOM 0 H ASN A 52 -2.165 8.271 -12.634 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.085 7.791 -15.313 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.675 8.739 -13.938 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.259 7.596 -15.200 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -2.129 11.170 -16.215 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.379 10.448 -14.622 1.00 15.00 H new ATOM 805 N TRP A 53 -1.487 5.376 -13.736 1.00 15.00 N ATOM 806 CA TRP A 53 -1.167 3.947 -13.800 1.00 15.00 C ATOM 807 C TRP A 53 -2.327 3.107 -14.315 1.00 15.00 C ATOM 808 O TRP A 53 -2.155 2.273 -15.204 1.00 15.00 O ATOM 809 CB TRP A 53 -0.766 3.426 -12.424 1.00 15.00 C ATOM 810 CG TRP A 53 -0.148 2.062 -12.469 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.181 1.761 -12.544 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.843 0.811 -12.445 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.356 0.398 -12.565 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.127 -0.207 -12.505 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.191 0.455 -12.375 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.213 -1.558 -12.499 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.526 -0.883 -12.369 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.541 -1.877 -12.430 1.00 15.00 C ATOM 0 H TRP A 53 -1.227 5.827 -12.859 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.338 3.853 -14.502 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.062 4.123 -11.969 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.646 3.398 -11.782 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.979 2.488 -12.581 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.253 -0.084 -12.617 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.958 1.214 -12.326 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.545 -2.326 -12.547 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.566 -1.169 -12.316 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.836 -2.916 -12.422 1.00 15.00 H new ATOM 829 N PHE A 54 -3.500 3.305 -13.733 1.00 15.00 N ATOM 830 CA PHE A 54 -4.672 2.534 -14.119 1.00 15.00 C ATOM 831 C PHE A 54 -5.211 2.988 -15.468 1.00 15.00 C ATOM 832 O PHE A 54 -5.560 2.167 -16.316 1.00 15.00 O ATOM 833 CB PHE A 54 -5.759 2.639 -13.047 1.00 15.00 C ATOM 834 CG PHE A 54 -5.311 2.147 -11.699 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.309 2.808 -11.012 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.886 1.028 -11.120 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.882 2.370 -9.780 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.466 0.581 -9.881 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.462 1.253 -9.208 1.00 15.00 C ATOM 0 H PHE A 54 -3.666 3.990 -12.995 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.371 1.491 -14.211 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.076 3.678 -12.960 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.630 2.066 -13.365 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.854 3.684 -11.451 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.670 0.499 -11.642 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.096 2.897 -9.261 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.922 -0.293 -9.439 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.132 0.907 -8.240 1.00 15.00 H new ATOM 849 N GLY A 55 -5.272 4.298 -15.664 1.00 15.00 N ATOM 850 CA GLY A 55 -5.766 4.835 -16.918 1.00 15.00 C ATOM 851 C GLY A 55 -4.919 4.415 -18.107 1.00 15.00 C ATOM 852 O GLY A 55 -5.357 4.514 -19.254 1.00 15.00 O ATOM 0 H GLY A 55 -4.989 4.998 -14.979 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.792 4.502 -17.072 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.789 5.923 -16.859 1.00 15.00 H new ATOM 856 N ASN A 56 -3.706 3.942 -17.836 1.00 15.00 N ATOM 857 CA ASN A 56 -2.799 3.504 -18.884 1.00 15.00 C ATOM 858 C ASN A 56 -2.879 1.997 -19.064 1.00 15.00 C ATOM 859 O ASN A 56 -2.784 1.496 -20.171 1.00 15.00 O ATOM 860 CB ASN A 56 -1.367 3.911 -18.555 1.00 15.00 C ATOM 861 CG ASN A 56 -0.658 4.541 -19.737 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.447 4.139 -20.100 1.00 15.00 O ATOM 863 ND2 ASN A 56 -1.291 5.538 -20.345 1.00 15.00 N ATOM 0 H ASN A 56 -3.330 3.853 -16.892 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.098 3.986 -19.815 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.375 4.615 -17.723 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.810 3.034 -18.226 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -0.862 6.002 -21.146 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -2.206 5.840 -20.011 1.00 15.00 H new ATOM 870 N LYS A 57 -3.041 1.276 -17.965 1.00 15.00 N ATOM 871 CA LYS A 57 -3.138 -0.173 -18.020 1.00 15.00 C ATOM 872 C LYS A 57 -4.566 -0.603 -18.352 1.00 15.00 C ATOM 873 O LYS A 57 -4.793 -1.682 -18.891 1.00 15.00 O ATOM 874 CB LYS A 57 -2.688 -0.778 -16.692 1.00 15.00 C ATOM 875 CG LYS A 57 -1.701 -1.924 -16.847 1.00 15.00 C ATOM 876 CD LYS A 57 -0.316 -1.542 -16.347 1.00 15.00 C ATOM 877 CE LYS A 57 0.756 -2.445 -16.934 1.00 15.00 C ATOM 878 NZ LYS A 57 1.468 -1.798 -18.069 1.00 15.00 N ATOM 0 H LYS A 57 -3.108 1.670 -17.027 1.00 15.00 H new ATOM 0 HA LYS A 57 -2.482 -0.539 -18.810 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -2.232 0.003 -16.083 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -3.564 -1.135 -16.150 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -2.061 -2.792 -16.295 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -1.642 -2.215 -17.896 1.00 15.00 H new ATOM 0 HD2 LYS A 57 -0.105 -0.506 -16.612 1.00 15.00 H new ATOM 0 HD3 LYS A 57 -0.291 -1.605 -15.259 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.474 -2.707 -16.157 1.00 15.00 H new ATOM 0 HE3 LYS A 57 0.301 -3.375 -17.274 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 2.191 -2.447 -18.441 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 0.787 -1.570 -18.821 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.925 -0.924 -17.739 1.00 15.00 H new