USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 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 Single : A 13 GLN : amide:sc= -3.82! C(o=-3.8!,f=-4.4!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.11) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.408 X(o=-0.41,f=0.066) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.1 X(o=-1.1,f=-1.5!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.06 USER MOD Single : A 36 LYS NZ :NH3+ -130:sc= 0.896 (180deg=-1.23) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot -130:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.97 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.0564 X(o=-0.056,f=0) USER MOD Single : A 56 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.031) USER MOD Single : A 57 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.470 -0.883 -4.196 1.00 15.00 N ATOM 187 CA GLN A 13 6.445 -1.894 -4.441 1.00 15.00 C ATOM 188 C GLN A 13 5.085 -1.274 -4.762 1.00 15.00 C ATOM 189 O GLN A 13 4.075 -1.977 -4.799 1.00 15.00 O ATOM 190 CB GLN A 13 6.322 -2.824 -3.234 1.00 15.00 C ATOM 191 CG GLN A 13 7.334 -3.959 -3.239 1.00 15.00 C ATOM 192 CD GLN A 13 7.173 -4.881 -4.433 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.516 -5.919 -4.344 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.773 -4.507 -5.557 1.00 15.00 N ATOM 0 HA GLN A 13 6.758 -2.466 -5.314 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.446 -2.241 -2.322 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.316 -3.244 -3.210 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.341 -3.542 -3.240 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.229 -4.538 -2.321 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.307 -3.639 -5.585 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.700 -5.088 -6.392 1.00 15.00 H new ATOM 203 N ALA A 14 5.053 0.034 -5.003 1.00 15.00 N ATOM 204 CA ALA A 14 3.802 0.708 -5.327 1.00 15.00 C ATOM 205 C ALA A 14 3.164 0.081 -6.561 1.00 15.00 C ATOM 206 O ALA A 14 2.013 -0.352 -6.530 1.00 15.00 O ATOM 207 CB ALA A 14 4.040 2.195 -5.550 1.00 15.00 C ATOM 0 H ALA A 14 5.871 0.642 -4.980 1.00 15.00 H new ATOM 0 HA ALA A 14 3.119 0.590 -4.486 1.00 15.00 H new ATOM 0 HB1 ALA A 14 3.095 2.683 -5.791 1.00 15.00 H new ATOM 0 HB2 ALA A 14 4.456 2.637 -4.644 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.740 2.332 -6.375 1.00 15.00 H new ATOM 213 N THR A 15 3.931 0.016 -7.642 1.00 15.00 N ATOM 214 CA THR A 15 3.459 -0.578 -8.887 1.00 15.00 C ATOM 215 C THR A 15 2.987 -2.005 -8.638 1.00 15.00 C ATOM 216 O THR A 15 2.133 -2.523 -9.358 1.00 15.00 O ATOM 217 CB THR A 15 4.584 -0.565 -9.925 1.00 15.00 C ATOM 218 OG1 THR A 15 4.719 0.721 -10.502 1.00 15.00 O ATOM 219 CG2 THR A 15 4.391 -1.558 -11.052 1.00 15.00 C ATOM 0 H THR A 15 4.887 0.369 -7.682 1.00 15.00 H new ATOM 0 HA THR A 15 2.620 0.005 -9.267 1.00 15.00 H new ATOM 0 HB THR A 15 5.479 -0.850 -9.372 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.444 0.709 -11.161 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.229 -1.488 -11.746 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.341 -2.567 -10.643 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.464 -1.334 -11.579 1.00 15.00 H new ATOM 227 N GLU A 16 3.530 -2.627 -7.597 1.00 15.00 N ATOM 228 CA GLU A 16 3.142 -3.981 -7.238 1.00 15.00 C ATOM 229 C GLU A 16 1.819 -3.923 -6.502 1.00 15.00 C ATOM 230 O GLU A 16 0.963 -4.791 -6.651 1.00 15.00 O ATOM 231 CB GLU A 16 4.212 -4.640 -6.364 1.00 15.00 C ATOM 232 CG GLU A 16 5.277 -5.375 -7.160 1.00 15.00 C ATOM 233 CD GLU A 16 4.691 -6.363 -8.151 1.00 15.00 C ATOM 234 OE1 GLU A 16 3.895 -7.226 -7.728 1.00 15.00 O ATOM 235 OE2 GLU A 16 5.031 -6.272 -9.349 1.00 15.00 O ATOM 0 H GLU A 16 4.238 -2.214 -6.990 1.00 15.00 H new ATOM 0 HA GLU A 16 3.039 -4.582 -8.141 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.690 -3.876 -5.751 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.731 -5.341 -5.682 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.889 -4.650 -7.696 1.00 15.00 H new ATOM 0 HG3 GLU A 16 5.937 -5.904 -6.473 1.00 15.00 H new ATOM 242 N ILE A 17 1.656 -2.855 -5.734 1.00 15.00 N ATOM 243 CA ILE A 17 0.437 -2.616 -4.991 1.00 15.00 C ATOM 244 C ILE A 17 -0.690 -2.311 -5.964 1.00 15.00 C ATOM 245 O ILE A 17 -1.821 -2.763 -5.797 1.00 15.00 O ATOM 246 CB ILE A 17 0.636 -1.424 -4.029 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.356 -1.857 -2.744 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.694 -0.760 -3.700 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.631 -3.342 -2.655 1.00 15.00 C ATOM 0 H ILE A 17 2.367 -2.134 -5.612 1.00 15.00 H new ATOM 0 HA ILE A 17 0.185 -3.502 -4.408 1.00 15.00 H new ATOM 0 HB ILE A 17 1.266 -0.694 -4.537 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.301 -1.319 -2.672 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.754 -1.559 -1.886 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.525 0.076 -3.021 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.155 -0.395 -4.618 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.355 -1.485 -3.225 1.00 15.00 H new ATOM 0 HD11 ILE A 17 2.142 -3.562 -1.717 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.689 -3.889 -2.692 1.00 15.00 H new ATOM 0 HD13 ILE A 17 2.261 -3.646 -3.491 1.00 15.00 H new ATOM 261 N LEU A 18 -0.346 -1.548 -6.988 1.00 15.00 N ATOM 262 CA LEU A 18 -1.285 -1.167 -8.024 1.00 15.00 C ATOM 263 C LEU A 18 -1.515 -2.331 -8.975 1.00 15.00 C ATOM 264 O LEU A 18 -2.649 -2.642 -9.339 1.00 15.00 O ATOM 265 CB LEU A 18 -0.718 0.017 -8.794 1.00 15.00 C ATOM 266 CG LEU A 18 -0.342 1.228 -7.935 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.287 2.313 -8.793 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.563 1.765 -7.196 1.00 15.00 C ATOM 0 H LEU A 18 0.594 -1.176 -7.123 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.236 -0.893 -7.568 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.167 -0.313 -9.338 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.450 0.331 -9.538 1.00 15.00 H new ATOM 0 HG LEU A 18 0.390 0.909 -7.193 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.548 3.166 -8.167 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.187 1.924 -9.270 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.422 2.628 -9.559 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.274 2.625 -6.592 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.321 2.068 -7.918 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.968 0.987 -6.549 1.00 15.00 H new ATOM 280 N ASN A 19 -0.421 -2.978 -9.360 1.00 15.00 N ATOM 281 CA ASN A 19 -0.484 -4.121 -10.260 1.00 15.00 C ATOM 282 C ASN A 19 -1.204 -5.271 -9.579 1.00 15.00 C ATOM 283 O ASN A 19 -2.144 -5.845 -10.131 1.00 15.00 O ATOM 284 CB ASN A 19 0.921 -4.556 -10.680 1.00 15.00 C ATOM 285 CG ASN A 19 0.899 -5.683 -11.692 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.882 -6.859 -11.329 1.00 15.00 O ATOM 287 ND2 ASN A 19 0.900 -5.330 -12.972 1.00 15.00 N ATOM 0 H ASN A 19 0.522 -2.729 -9.061 1.00 15.00 H new ATOM 0 HA ASN A 19 -1.035 -3.831 -11.155 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.451 -3.703 -11.102 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.479 -4.874 -9.799 1.00 15.00 H new ATOM 0 HD21 ASN A 19 0.886 -6.046 -13.698 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.914 -4.343 -13.229 1.00 15.00 H new ATOM 294 N GLU A 20 -0.771 -5.589 -8.365 1.00 15.00 N ATOM 295 CA GLU A 20 -1.392 -6.654 -7.601 1.00 15.00 C ATOM 296 C GLU A 20 -2.833 -6.286 -7.286 1.00 15.00 C ATOM 297 O GLU A 20 -3.687 -7.159 -7.138 1.00 15.00 O ATOM 298 CB GLU A 20 -0.620 -6.915 -6.306 1.00 15.00 C ATOM 299 CG GLU A 20 -1.013 -8.211 -5.617 1.00 15.00 C ATOM 300 CD GLU A 20 0.062 -9.275 -5.718 1.00 15.00 C ATOM 301 OE1 GLU A 20 1.087 -9.152 -5.016 1.00 15.00 O ATOM 302 OE2 GLU A 20 -0.121 -10.232 -6.500 1.00 15.00 O ATOM 0 H GLU A 20 0.005 -5.124 -7.893 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.375 -7.566 -8.197 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.447 -6.939 -6.527 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -0.785 -6.084 -5.620 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -1.223 -8.010 -4.566 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -1.935 -8.588 -6.060 1.00 15.00 H new ATOM 309 N TYR A 21 -3.107 -4.984 -7.194 1.00 15.00 N ATOM 310 CA TYR A 21 -4.461 -4.522 -6.909 1.00 15.00 C ATOM 311 C TYR A 21 -5.316 -4.552 -8.172 1.00 15.00 C ATOM 312 O TYR A 21 -6.507 -4.855 -8.121 1.00 15.00 O ATOM 313 CB TYR A 21 -4.446 -3.108 -6.331 1.00 15.00 C ATOM 314 CG TYR A 21 -5.828 -2.518 -6.157 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.722 -3.059 -5.244 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.240 -1.427 -6.913 1.00 15.00 C ATOM 317 CE1 TYR A 21 -7.988 -2.532 -5.086 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.507 -0.892 -6.760 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.375 -1.448 -5.845 1.00 15.00 C ATOM 320 OH TYR A 21 -9.637 -0.919 -5.690 1.00 15.00 O ATOM 0 H TYR A 21 -2.418 -4.241 -7.311 1.00 15.00 H new ATOM 0 HA TYR A 21 -4.893 -5.197 -6.170 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -3.941 -3.123 -5.365 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.862 -2.461 -6.986 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.422 -3.907 -4.647 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.561 -0.990 -7.631 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.672 -2.966 -4.372 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.814 -0.044 -7.354 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.939 -1.058 -4.768 1.00 15.00 H new ATOM 330 N PHE A 22 -4.697 -4.227 -9.301 1.00 15.00 N ATOM 331 CA PHE A 22 -5.393 -4.204 -10.581 1.00 15.00 C ATOM 332 C PHE A 22 -5.718 -5.619 -11.059 1.00 15.00 C ATOM 333 O PHE A 22 -6.882 -5.970 -11.247 1.00 15.00 O ATOM 334 CB PHE A 22 -4.537 -3.474 -11.621 1.00 15.00 C ATOM 335 CG PHE A 22 -4.996 -3.670 -13.039 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.263 -3.269 -13.435 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.159 -4.256 -13.974 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.686 -3.450 -14.738 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.576 -4.440 -15.279 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.841 -4.036 -15.661 1.00 15.00 C ATOM 0 H PHE A 22 -3.710 -3.975 -9.355 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.335 -3.672 -10.452 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.539 -2.408 -11.394 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.506 -3.817 -11.533 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.927 -2.810 -12.717 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.169 -4.573 -13.680 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.675 -3.134 -15.034 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.914 -4.899 -15.999 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.169 -4.178 -16.680 1.00 15.00 H new ATOM 350 N TYR A 23 -4.679 -6.422 -11.261 1.00 15.00 N ATOM 351 CA TYR A 23 -4.850 -7.795 -11.725 1.00 15.00 C ATOM 352 C TYR A 23 -5.763 -8.583 -10.788 1.00 15.00 C ATOM 353 O TYR A 23 -6.809 -9.073 -11.202 1.00 15.00 O ATOM 354 CB TYR A 23 -3.491 -8.488 -11.836 1.00 15.00 C ATOM 355 CG TYR A 23 -2.890 -8.414 -13.222 1.00 15.00 C ATOM 356 CD1 TYR A 23 -3.528 -9.001 -14.308 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.686 -7.757 -13.445 1.00 15.00 C ATOM 358 CE1 TYR A 23 -2.982 -8.935 -15.576 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.135 -7.686 -14.710 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.787 -8.277 -15.771 1.00 15.00 C ATOM 361 OH TYR A 23 -1.240 -8.208 -17.033 1.00 15.00 O ATOM 0 H TYR A 23 -3.709 -6.146 -11.111 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.317 -7.763 -12.709 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.801 -8.035 -11.124 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.601 -9.534 -11.551 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -4.465 -9.517 -14.159 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.172 -7.294 -12.615 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -3.489 -9.397 -16.410 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.199 -7.171 -14.867 1.00 15.00 H new ATOM 0 HH TYR A 23 -0.398 -7.709 -16.998 1.00 15.00 H new ATOM 371 N SER A 24 -5.364 -8.685 -9.519 1.00 15.00 N ATOM 372 CA SER A 24 -6.149 -9.380 -8.500 1.00 15.00 C ATOM 373 C SER A 24 -7.625 -9.111 -8.707 1.00 15.00 C ATOM 374 O SER A 24 -8.484 -9.966 -8.492 1.00 15.00 O ATOM 375 CB SER A 24 -5.727 -8.934 -7.100 1.00 15.00 C ATOM 376 OG SER A 24 -6.482 -9.600 -6.103 1.00 15.00 O ATOM 0 H SER A 24 -4.491 -8.289 -9.171 1.00 15.00 H new ATOM 0 HA SER A 24 -5.966 -10.450 -8.593 1.00 15.00 H new ATOM 0 HB2 SER A 24 -4.666 -9.138 -6.954 1.00 15.00 H new ATOM 0 HB3 SER A 24 -5.861 -7.857 -7.003 1.00 15.00 H new ATOM 0 HG SER A 24 -6.192 -9.298 -5.217 1.00 15.00 H new ATOM 382 N HIS A 25 -7.884 -7.877 -9.100 1.00 15.00 N ATOM 383 CA HIS A 25 -9.219 -7.382 -9.326 1.00 15.00 C ATOM 384 C HIS A 25 -9.493 -7.183 -10.812 1.00 15.00 C ATOM 385 O HIS A 25 -10.192 -6.249 -11.205 1.00 15.00 O ATOM 386 CB HIS A 25 -9.344 -6.064 -8.589 1.00 15.00 C ATOM 387 CG HIS A 25 -9.451 -6.229 -7.109 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.457 -6.949 -6.505 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.653 -5.788 -6.109 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.274 -6.944 -5.198 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.187 -6.247 -4.932 1.00 15.00 N ATOM 0 H HIS A 25 -7.156 -7.183 -9.272 1.00 15.00 H new ATOM 0 HA HIS A 25 -9.949 -8.105 -8.961 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.478 -5.443 -8.818 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.223 -5.532 -8.954 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -7.762 -5.187 -6.217 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -10.907 -7.429 -4.470 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -8.805 -6.077 -4.002 1.00 15.00 H new ATOM 400 N LEU A 26 -8.934 -8.062 -11.628 1.00 15.00 N ATOM 401 CA LEU A 26 -9.105 -7.993 -13.071 1.00 15.00 C ATOM 402 C LEU A 26 -10.541 -8.337 -13.465 1.00 15.00 C ATOM 403 O LEU A 26 -11.024 -7.913 -14.514 1.00 15.00 O ATOM 404 CB LEU A 26 -8.108 -8.934 -13.753 1.00 15.00 C ATOM 405 CG LEU A 26 -8.457 -9.354 -15.182 1.00 15.00 C ATOM 406 CD1 LEU A 26 -8.671 -8.131 -16.062 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.358 -10.240 -15.748 1.00 15.00 C ATOM 0 H LEU A 26 -8.353 -8.838 -11.312 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.909 -6.973 -13.403 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -7.131 -8.450 -13.765 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -8.011 -9.833 -13.144 1.00 15.00 H new ATOM 0 HG LEU A 26 -9.387 -9.923 -15.163 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -8.918 -8.450 -17.075 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -9.489 -7.532 -15.660 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -7.760 -7.533 -16.082 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.615 -10.534 -16.766 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.416 -9.691 -15.756 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.254 -11.131 -15.129 1.00 15.00 H new ATOM 419 N SER A 27 -11.220 -9.098 -12.613 1.00 15.00 N ATOM 420 CA SER A 27 -12.602 -9.485 -12.873 1.00 15.00 C ATOM 421 C SER A 27 -13.504 -8.255 -12.915 1.00 15.00 C ATOM 422 O SER A 27 -14.556 -8.267 -13.555 1.00 15.00 O ATOM 423 CB SER A 27 -13.093 -10.455 -11.798 1.00 15.00 C ATOM 424 OG SER A 27 -12.665 -11.779 -12.071 1.00 15.00 O ATOM 0 H SER A 27 -10.837 -9.458 -11.739 1.00 15.00 H new ATOM 0 HA SER A 27 -12.642 -9.981 -13.843 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.719 -10.142 -10.823 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.181 -10.425 -11.746 1.00 15.00 H new ATOM 0 HG SER A 27 -12.990 -12.379 -11.368 1.00 15.00 H new ATOM 430 N ASN A 28 -13.085 -7.196 -12.230 1.00 15.00 N ATOM 431 CA ASN A 28 -13.851 -5.956 -12.186 1.00 15.00 C ATOM 432 C ASN A 28 -13.067 -4.860 -11.466 1.00 15.00 C ATOM 433 O ASN A 28 -13.465 -4.401 -10.396 1.00 15.00 O ATOM 434 CB ASN A 28 -15.192 -6.185 -11.487 1.00 15.00 C ATOM 435 CG ASN A 28 -15.026 -6.614 -10.043 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.102 -5.794 -9.127 1.00 15.00 O ATOM 437 ND2 ASN A 28 -14.796 -7.904 -9.830 1.00 15.00 N ATOM 0 H ASN A 28 -12.216 -7.172 -11.696 1.00 15.00 H new ATOM 0 HA ASN A 28 -14.035 -5.633 -13.211 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.780 -5.268 -11.525 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.754 -6.947 -12.027 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -14.675 -8.250 -8.878 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -14.741 -8.549 -10.618 1.00 15.00 H new ATOM 444 N PRO A 29 -11.935 -4.427 -12.048 1.00 15.00 N ATOM 445 CA PRO A 29 -11.097 -3.383 -11.451 1.00 15.00 C ATOM 446 C PRO A 29 -11.767 -2.009 -11.493 1.00 15.00 C ATOM 447 O PRO A 29 -12.466 -1.628 -10.553 1.00 15.00 O ATOM 448 CB PRO A 29 -9.826 -3.411 -12.308 1.00 15.00 C ATOM 449 CG PRO A 29 -10.253 -3.980 -13.618 1.00 15.00 C ATOM 450 CD PRO A 29 -11.387 -4.922 -13.324 1.00 15.00 C ATOM 0 HA PRO A 29 -10.904 -3.562 -10.393 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.410 -2.411 -12.429 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -9.052 -4.024 -11.846 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -10.571 -3.190 -14.299 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.428 -4.504 -14.101 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -12.137 -4.904 -14.115 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.039 -5.951 -13.237 1.00 15.00 H new ATOM 458 N TYR A 30 -11.559 -1.270 -12.586 1.00 15.00 N ATOM 459 CA TYR A 30 -12.145 0.057 -12.754 1.00 15.00 C ATOM 460 C TYR A 30 -12.140 0.853 -11.447 1.00 15.00 C ATOM 461 O TYR A 30 -13.151 1.442 -11.066 1.00 15.00 O ATOM 462 CB TYR A 30 -13.572 -0.076 -13.285 1.00 15.00 C ATOM 463 CG TYR A 30 -13.653 -0.317 -14.779 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.533 -0.706 -15.507 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.854 -0.158 -15.459 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.609 -0.930 -16.868 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.937 -0.381 -16.822 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.813 -0.766 -17.521 1.00 15.00 C ATOM 469 OH TYR A 30 -13.893 -0.988 -18.877 1.00 15.00 O ATOM 0 H TYR A 30 -10.984 -1.574 -13.372 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.535 0.606 -13.471 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.066 -0.898 -12.767 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.125 0.832 -13.043 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.588 -0.835 -15.000 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.737 0.144 -14.915 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.730 -1.232 -17.418 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.878 -0.254 -17.336 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.811 -0.830 -19.181 1.00 15.00 H new ATOM 479 N PRO A 31 -10.993 0.884 -10.742 1.00 15.00 N ATOM 480 CA PRO A 31 -10.864 1.614 -9.479 1.00 15.00 C ATOM 481 C PRO A 31 -11.263 3.079 -9.617 1.00 15.00 C ATOM 482 O PRO A 31 -10.480 3.904 -10.087 1.00 15.00 O ATOM 483 CB PRO A 31 -9.375 1.496 -9.127 1.00 15.00 C ATOM 484 CG PRO A 31 -8.704 0.992 -10.362 1.00 15.00 C ATOM 485 CD PRO A 31 -9.740 0.218 -11.119 1.00 15.00 C ATOM 0 HA PRO A 31 -11.522 1.205 -8.712 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.967 2.461 -8.826 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.223 0.811 -8.292 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.321 1.818 -10.961 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.853 0.359 -10.111 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.569 0.260 -12.195 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.742 -0.835 -10.837 1.00 15.00 H new ATOM 493 N SER A 32 -12.485 3.395 -9.204 1.00 15.00 N ATOM 494 CA SER A 32 -12.989 4.761 -9.281 1.00 15.00 C ATOM 495 C SER A 32 -12.092 5.715 -8.500 1.00 15.00 C ATOM 496 O SER A 32 -11.010 5.338 -8.053 1.00 15.00 O ATOM 497 CB SER A 32 -14.419 4.829 -8.743 1.00 15.00 C ATOM 498 OG SER A 32 -15.098 3.601 -8.939 1.00 15.00 O ATOM 0 H SER A 32 -13.145 2.723 -8.812 1.00 15.00 H new ATOM 0 HA SER A 32 -12.988 5.065 -10.328 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.400 5.072 -7.681 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.961 5.631 -9.243 1.00 15.00 H new ATOM 0 HG SER A 32 -16.009 3.671 -8.585 1.00 15.00 H new ATOM 504 N GLU A 33 -12.551 6.952 -8.338 1.00 15.00 N ATOM 505 CA GLU A 33 -11.789 7.960 -7.611 1.00 15.00 C ATOM 506 C GLU A 33 -11.532 7.517 -6.174 1.00 15.00 C ATOM 507 O GLU A 33 -10.504 7.851 -5.586 1.00 15.00 O ATOM 508 CB GLU A 33 -12.533 9.295 -7.619 1.00 15.00 C ATOM 509 CG GLU A 33 -12.948 9.752 -9.008 1.00 15.00 C ATOM 510 CD GLU A 33 -11.987 10.765 -9.600 1.00 15.00 C ATOM 511 OE1 GLU A 33 -12.169 11.974 -9.343 1.00 15.00 O ATOM 512 OE2 GLU A 33 -11.055 10.350 -10.320 1.00 15.00 O ATOM 0 H GLU A 33 -13.446 7.280 -8.700 1.00 15.00 H new ATOM 0 HA GLU A 33 -10.829 8.084 -8.111 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.421 9.210 -6.993 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -11.898 10.058 -7.169 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -13.010 8.887 -9.668 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -13.946 10.188 -8.960 1.00 15.00 H new ATOM 519 N GLU A 34 -12.472 6.764 -5.614 1.00 15.00 N ATOM 520 CA GLU A 34 -12.347 6.276 -4.244 1.00 15.00 C ATOM 521 C GLU A 34 -11.275 5.194 -4.142 1.00 15.00 C ATOM 522 O GLU A 34 -10.659 5.017 -3.092 1.00 15.00 O ATOM 523 CB GLU A 34 -13.688 5.728 -3.754 1.00 15.00 C ATOM 524 CG GLU A 34 -13.727 5.472 -2.256 1.00 15.00 C ATOM 525 CD GLU A 34 -13.717 3.993 -1.917 1.00 15.00 C ATOM 526 OE1 GLU A 34 -12.724 3.314 -2.251 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.703 3.515 -1.316 1.00 15.00 O ATOM 0 H GLU A 34 -13.329 6.478 -6.087 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.049 7.114 -3.614 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.477 6.433 -4.015 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.905 4.798 -4.279 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.870 5.955 -1.786 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -14.622 5.931 -1.836 1.00 15.00 H new ATOM 534 N ALA A 35 -11.061 4.473 -5.238 1.00 15.00 N ATOM 535 CA ALA A 35 -10.066 3.408 -5.269 1.00 15.00 C ATOM 536 C ALA A 35 -8.662 3.972 -5.454 1.00 15.00 C ATOM 537 O ALA A 35 -7.748 3.641 -4.699 1.00 15.00 O ATOM 538 CB ALA A 35 -10.390 2.417 -6.376 1.00 15.00 C ATOM 0 H ALA A 35 -11.563 4.607 -6.116 1.00 15.00 H new ATOM 0 HA ALA A 35 -10.095 2.889 -4.311 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.639 1.627 -6.388 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.373 1.981 -6.198 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.390 2.932 -7.337 1.00 15.00 H new ATOM 544 N LYS A 36 -8.497 4.828 -6.458 1.00 15.00 N ATOM 545 CA LYS A 36 -7.200 5.437 -6.730 1.00 15.00 C ATOM 546 C LYS A 36 -6.719 6.217 -5.517 1.00 15.00 C ATOM 547 O LYS A 36 -5.545 6.154 -5.150 1.00 15.00 O ATOM 548 CB LYS A 36 -7.282 6.354 -7.953 1.00 15.00 C ATOM 549 CG LYS A 36 -8.319 7.456 -7.824 1.00 15.00 C ATOM 550 CD LYS A 36 -7.687 8.764 -7.377 1.00 15.00 C ATOM 551 CE LYS A 36 -8.610 9.945 -7.628 1.00 15.00 C ATOM 552 NZ LYS A 36 -8.788 10.211 -9.082 1.00 15.00 N ATOM 0 H LYS A 36 -9.241 5.114 -7.094 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.484 4.643 -6.942 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -6.305 6.806 -8.123 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -7.512 5.752 -8.832 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -8.819 7.601 -8.782 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.083 7.156 -7.107 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.446 8.709 -6.315 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.748 8.916 -7.909 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -9.581 9.750 -7.173 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.204 10.833 -7.144 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -8.621 11.220 -9.273 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -8.110 9.639 -9.625 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -9.757 9.961 -9.365 1.00 15.00 H new ATOM 566 N GLU A 37 -7.637 6.939 -4.886 1.00 15.00 N ATOM 567 CA GLU A 37 -7.310 7.716 -3.703 1.00 15.00 C ATOM 568 C GLU A 37 -6.933 6.787 -2.557 1.00 15.00 C ATOM 569 O GLU A 37 -6.008 7.066 -1.796 1.00 15.00 O ATOM 570 CB GLU A 37 -8.492 8.598 -3.300 1.00 15.00 C ATOM 571 CG GLU A 37 -8.375 10.032 -3.788 1.00 15.00 C ATOM 572 CD GLU A 37 -9.255 10.989 -3.007 1.00 15.00 C ATOM 573 OE1 GLU A 37 -10.441 10.663 -2.793 1.00 15.00 O ATOM 574 OE2 GLU A 37 -8.758 12.064 -2.610 1.00 15.00 O ATOM 0 H GLU A 37 -8.613 7.001 -5.176 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.460 8.359 -3.932 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.410 8.163 -3.694 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.580 8.599 -2.214 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.337 10.354 -3.711 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.645 10.076 -4.843 1.00 15.00 H new ATOM 581 N GLU A 38 -7.654 5.674 -2.449 1.00 15.00 N ATOM 582 CA GLU A 38 -7.396 4.691 -1.403 1.00 15.00 C ATOM 583 C GLU A 38 -5.970 4.162 -1.506 1.00 15.00 C ATOM 584 O GLU A 38 -5.202 4.234 -0.546 1.00 15.00 O ATOM 585 CB GLU A 38 -8.393 3.534 -1.501 1.00 15.00 C ATOM 586 CG GLU A 38 -9.569 3.664 -0.546 1.00 15.00 C ATOM 587 CD GLU A 38 -10.009 2.329 0.021 1.00 15.00 C ATOM 588 OE1 GLU A 38 -9.132 1.532 0.413 1.00 15.00 O ATOM 589 OE2 GLU A 38 -11.232 2.081 0.072 1.00 15.00 O ATOM 0 H GLU A 38 -8.422 5.431 -3.074 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.518 5.180 -0.436 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.769 3.475 -2.522 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.872 2.598 -1.298 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.296 4.330 0.272 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -10.407 4.127 -1.068 1.00 15.00 H new ATOM 596 N LEU A 39 -5.617 3.638 -2.677 1.00 15.00 N ATOM 597 CA LEU A 39 -4.277 3.110 -2.898 1.00 15.00 C ATOM 598 C LEU A 39 -3.242 4.209 -2.704 1.00 15.00 C ATOM 599 O LEU A 39 -2.154 3.973 -2.177 1.00 15.00 O ATOM 600 CB LEU A 39 -4.151 2.527 -4.306 1.00 15.00 C ATOM 601 CG LEU A 39 -5.267 1.567 -4.719 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.266 1.367 -6.226 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.115 0.234 -4.002 1.00 15.00 C ATOM 0 H LEU A 39 -6.238 3.569 -3.483 1.00 15.00 H new ATOM 0 HA LEU A 39 -4.099 2.316 -2.173 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.119 3.350 -5.020 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.198 2.003 -4.380 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.223 2.004 -4.431 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.067 0.681 -6.503 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.423 2.326 -6.720 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.308 0.951 -6.537 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.918 -0.437 -4.308 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.153 -0.210 -4.259 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.165 0.393 -2.925 1.00 15.00 H new ATOM 615 N ALA A 40 -3.595 5.414 -3.137 1.00 15.00 N ATOM 616 CA ALA A 40 -2.707 6.563 -3.019 1.00 15.00 C ATOM 617 C ALA A 40 -2.189 6.724 -1.591 1.00 15.00 C ATOM 618 O ALA A 40 -1.035 7.097 -1.378 1.00 15.00 O ATOM 619 CB ALA A 40 -3.424 7.827 -3.465 1.00 15.00 C ATOM 0 H ALA A 40 -4.493 5.620 -3.574 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.848 6.391 -3.668 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.751 8.679 -3.372 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.735 7.721 -4.504 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.301 7.988 -2.838 1.00 15.00 H new ATOM 625 N LYS A 41 -3.052 6.450 -0.615 1.00 15.00 N ATOM 626 CA LYS A 41 -2.681 6.575 0.793 1.00 15.00 C ATOM 627 C LYS A 41 -1.791 5.419 1.242 1.00 15.00 C ATOM 628 O LYS A 41 -0.907 5.599 2.080 1.00 15.00 O ATOM 629 CB LYS A 41 -3.929 6.635 1.679 1.00 15.00 C ATOM 630 CG LYS A 41 -5.084 7.414 1.072 1.00 15.00 C ATOM 631 CD LYS A 41 -4.634 8.763 0.533 1.00 15.00 C ATOM 632 CE LYS A 41 -4.095 9.655 1.641 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.693 11.018 1.596 1.00 15.00 N ATOM 0 H LYS A 41 -4.011 6.141 -0.773 1.00 15.00 H new ATOM 0 HA LYS A 41 -2.120 7.504 0.898 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.261 5.618 1.889 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.662 7.087 2.634 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.532 6.832 0.267 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.857 7.563 1.825 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.863 8.615 -0.223 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.472 9.258 0.042 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -4.304 9.199 2.609 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -3.011 9.731 1.551 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -4.300 11.595 2.367 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.472 11.464 0.683 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.725 10.948 1.707 1.00 15.00 H new ATOM 647 N LYS A 42 -2.029 4.232 0.690 1.00 15.00 N ATOM 648 CA LYS A 42 -1.246 3.053 1.048 1.00 15.00 C ATOM 649 C LYS A 42 0.248 3.358 1.023 1.00 15.00 C ATOM 650 O LYS A 42 0.944 3.191 2.024 1.00 15.00 O ATOM 651 CB LYS A 42 -1.555 1.900 0.090 1.00 15.00 C ATOM 652 CG LYS A 42 -2.341 0.769 0.734 1.00 15.00 C ATOM 653 CD LYS A 42 -3.601 0.452 -0.051 1.00 15.00 C ATOM 654 CE LYS A 42 -4.651 -0.212 0.825 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.598 -1.041 0.030 1.00 15.00 N ATOM 0 H LYS A 42 -2.756 4.061 -0.005 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.522 2.763 2.062 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.119 2.285 -0.760 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.619 1.503 -0.302 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.715 -0.122 0.796 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.606 1.044 1.755 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -4.007 1.370 -0.475 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.355 -0.204 -0.886 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.159 -0.838 1.570 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -5.206 0.553 1.368 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.297 -1.475 0.666 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -6.087 -0.440 -0.664 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.072 -1.787 -0.468 1.00 15.00 H new ATOM 669 N CYS A 43 0.730 3.806 -0.129 1.00 15.00 N ATOM 670 CA CYS A 43 2.142 4.134 -0.290 1.00 15.00 C ATOM 671 C CYS A 43 2.410 5.615 -0.023 1.00 15.00 C ATOM 672 O CYS A 43 3.549 6.071 -0.121 1.00 15.00 O ATOM 673 CB CYS A 43 2.613 3.763 -1.697 1.00 15.00 C ATOM 674 SG CYS A 43 3.328 2.107 -1.821 1.00 15.00 S ATOM 0 H CYS A 43 0.165 3.951 -0.966 1.00 15.00 H new ATOM 0 HA CYS A 43 2.702 3.555 0.444 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.769 3.835 -2.382 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.353 4.493 -2.025 1.00 15.00 H new ATOM 0 HG CYS A 43 4.474 2.174 -2.431 1.00 15.00 H new ATOM 680 N GLY A 44 1.361 6.367 0.310 1.00 15.00 N ATOM 681 CA GLY A 44 1.522 7.787 0.576 1.00 15.00 C ATOM 682 C GLY A 44 2.242 8.503 -0.549 1.00 15.00 C ATOM 683 O GLY A 44 3.218 9.217 -0.321 1.00 15.00 O ATOM 0 H GLY A 44 0.406 6.019 0.400 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.542 8.240 0.724 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.078 7.920 1.504 1.00 15.00 H new ATOM 687 N ILE A 45 1.762 8.300 -1.771 1.00 15.00 N ATOM 688 CA ILE A 45 2.361 8.914 -2.946 1.00 15.00 C ATOM 689 C ILE A 45 1.496 10.058 -3.480 1.00 15.00 C ATOM 690 O ILE A 45 1.181 11.006 -2.761 1.00 15.00 O ATOM 691 CB ILE A 45 2.610 7.851 -4.044 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.319 7.071 -4.347 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.727 6.908 -3.627 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.087 5.877 -3.444 1.00 15.00 C ATOM 0 H ILE A 45 0.954 7.711 -1.972 1.00 15.00 H new ATOM 0 HA ILE A 45 3.321 9.339 -2.652 1.00 15.00 H new ATOM 0 HB ILE A 45 2.918 8.362 -4.956 1.00 15.00 H new ATOM 0 HG12 ILE A 45 0.470 7.749 -4.260 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.349 6.729 -5.382 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.889 6.167 -4.410 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.644 7.477 -3.470 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.450 6.403 -2.701 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.157 5.384 -3.725 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.915 5.176 -3.548 1.00 15.00 H new ATOM 0 HD13 ILE A 45 1.022 6.211 -2.408 1.00 15.00 H new ATOM 706 N THR A 46 1.105 9.943 -4.732 1.00 15.00 N ATOM 707 CA THR A 46 0.268 10.905 -5.401 1.00 15.00 C ATOM 708 C THR A 46 -0.545 10.152 -6.411 1.00 15.00 C ATOM 709 O THR A 46 -0.024 9.310 -7.145 1.00 15.00 O ATOM 710 CB THR A 46 1.075 11.997 -6.088 1.00 15.00 C ATOM 711 OG1 THR A 46 1.993 11.442 -7.014 1.00 15.00 O ATOM 712 CG2 THR A 46 1.855 12.869 -5.127 1.00 15.00 C ATOM 0 H THR A 46 1.370 9.156 -5.324 1.00 15.00 H new ATOM 0 HA THR A 46 -0.364 11.407 -4.668 1.00 15.00 H new ATOM 0 HB THR A 46 0.336 12.620 -6.593 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.499 12.162 -7.445 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.406 13.625 -5.687 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.166 13.358 -4.438 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.555 12.253 -4.563 1.00 15.00 H new ATOM 720 N VAL A 47 -1.819 10.408 -6.410 1.00 15.00 N ATOM 721 CA VAL A 47 -2.715 9.721 -7.272 1.00 15.00 C ATOM 722 C VAL A 47 -2.265 9.681 -8.705 1.00 15.00 C ATOM 723 O VAL A 47 -2.499 8.695 -9.379 1.00 15.00 O ATOM 724 CB VAL A 47 -4.106 10.306 -7.130 1.00 15.00 C ATOM 725 CG1 VAL A 47 -4.810 10.451 -8.460 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.830 9.403 -6.196 1.00 15.00 C ATOM 0 H VAL A 47 -2.261 11.102 -5.807 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.730 8.677 -6.958 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.067 11.323 -6.739 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -5.802 10.874 -8.302 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.233 11.111 -9.107 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -4.904 9.472 -8.931 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.846 9.770 -6.049 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.864 8.398 -6.615 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.311 9.379 -5.238 1.00 15.00 H new ATOM 736 N SER A 48 -1.613 10.711 -9.185 1.00 15.00 N ATOM 737 CA SER A 48 -1.162 10.668 -10.566 1.00 15.00 C ATOM 738 C SER A 48 -0.301 9.428 -10.771 1.00 15.00 C ATOM 739 O SER A 48 -0.315 8.823 -11.842 1.00 15.00 O ATOM 740 CB SER A 48 -0.409 11.941 -10.954 1.00 15.00 C ATOM 741 OG SER A 48 -0.370 12.101 -12.362 1.00 15.00 O ATOM 0 H SER A 48 -1.386 11.561 -8.669 1.00 15.00 H new ATOM 0 HA SER A 48 -2.032 10.612 -11.220 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.892 12.806 -10.500 1.00 15.00 H new ATOM 0 HB3 SER A 48 0.607 11.901 -10.561 1.00 15.00 H new ATOM 0 HG SER A 48 0.115 12.923 -12.585 1.00 15.00 H new ATOM 747 N GLN A 49 0.390 9.007 -9.711 1.00 15.00 N ATOM 748 CA GLN A 49 1.177 7.785 -9.773 1.00 15.00 C ATOM 749 C GLN A 49 0.199 6.648 -10.025 1.00 15.00 C ATOM 750 O GLN A 49 0.436 5.757 -10.840 1.00 15.00 O ATOM 751 CB GLN A 49 1.943 7.555 -8.468 1.00 15.00 C ATOM 752 CG GLN A 49 2.627 8.804 -7.935 1.00 15.00 C ATOM 753 CD GLN A 49 4.139 8.727 -8.029 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.818 8.421 -7.049 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.674 9.001 -9.214 1.00 15.00 N ATOM 0 H GLN A 49 0.418 9.490 -8.813 1.00 15.00 H new ATOM 0 HA GLN A 49 1.921 7.848 -10.567 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.253 7.179 -7.713 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.693 6.781 -8.628 1.00 15.00 H new ATOM 0 HG2 GLN A 49 2.276 9.672 -8.493 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.339 8.956 -6.895 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.073 9.250 -10.000 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.686 8.962 -9.338 1.00 15.00 H new ATOM 764 N VAL A 50 -0.939 6.750 -9.342 1.00 15.00 N ATOM 765 CA VAL A 50 -2.036 5.817 -9.480 1.00 15.00 C ATOM 766 C VAL A 50 -2.849 6.214 -10.713 1.00 15.00 C ATOM 767 O VAL A 50 -2.969 5.447 -11.666 1.00 15.00 O ATOM 768 CB VAL A 50 -2.932 5.854 -8.220 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.150 4.958 -8.373 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.130 5.465 -6.986 1.00 15.00 C ATOM 0 H VAL A 50 -1.120 7.496 -8.670 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.651 4.804 -9.593 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.290 6.876 -8.097 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.756 5.010 -7.468 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.742 5.291 -9.226 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.827 3.930 -8.535 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.775 5.496 -6.108 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.736 4.456 -7.111 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.304 6.164 -6.854 1.00 15.00 H new ATOM 780 N SER A 51 -3.372 7.444 -10.689 1.00 15.00 N ATOM 781 CA SER A 51 -4.148 7.996 -11.797 1.00 15.00 C ATOM 782 C SER A 51 -3.585 7.562 -13.148 1.00 15.00 C ATOM 783 O SER A 51 -4.311 7.065 -14.011 1.00 15.00 O ATOM 784 CB SER A 51 -4.164 9.523 -11.717 1.00 15.00 C ATOM 785 OG SER A 51 -5.454 10.035 -12.003 1.00 15.00 O ATOM 0 H SER A 51 -3.268 8.082 -9.900 1.00 15.00 H new ATOM 0 HA SER A 51 -5.164 7.612 -11.712 1.00 15.00 H new ATOM 0 HB2 SER A 51 -3.855 9.841 -10.721 1.00 15.00 H new ATOM 0 HB3 SER A 51 -3.441 9.935 -12.422 1.00 15.00 H new ATOM 0 HG SER A 51 -5.438 11.013 -11.944 1.00 15.00 H new ATOM 791 N ASN A 52 -2.284 7.758 -13.321 1.00 15.00 N ATOM 792 CA ASN A 52 -1.614 7.395 -14.566 1.00 15.00 C ATOM 793 C ASN A 52 -1.487 5.881 -14.710 1.00 15.00 C ATOM 794 O ASN A 52 -1.549 5.347 -15.817 1.00 15.00 O ATOM 795 CB ASN A 52 -0.228 8.042 -14.631 1.00 15.00 C ATOM 796 CG ASN A 52 0.175 8.396 -16.049 1.00 15.00 C ATOM 797 OD1 ASN A 52 1.141 7.854 -16.585 1.00 15.00 O ATOM 798 ND2 ASN A 52 -0.564 9.313 -16.663 1.00 15.00 N ATOM 0 H ASN A 52 -1.671 8.166 -12.616 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.224 7.764 -15.391 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.221 8.943 -14.018 1.00 15.00 H new ATOM 0 HB3 ASN A 52 0.509 7.361 -14.205 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -0.339 9.594 -17.617 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -1.356 9.736 -16.180 1.00 15.00 H new ATOM 805 N TRP A 53 -1.302 5.196 -13.588 1.00 15.00 N ATOM 806 CA TRP A 53 -1.160 3.744 -13.593 1.00 15.00 C ATOM 807 C TRP A 53 -2.405 3.066 -14.149 1.00 15.00 C ATOM 808 O TRP A 53 -2.330 2.291 -15.101 1.00 15.00 O ATOM 809 CB TRP A 53 -0.905 3.225 -12.179 1.00 15.00 C ATOM 810 CG TRP A 53 -0.375 1.825 -12.152 1.00 15.00 C ATOM 811 CD1 TRP A 53 0.911 1.439 -11.905 1.00 15.00 C ATOM 812 CD2 TRP A 53 -1.118 0.624 -12.381 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.013 0.071 -11.969 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.220 -0.453 -12.259 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.457 0.354 -12.677 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.618 -1.776 -12.425 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.851 -0.961 -12.841 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.935 -2.011 -12.714 1.00 15.00 C ATOM 0 H TRP A 53 -1.247 5.622 -12.663 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.311 3.505 -14.233 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.196 3.885 -11.679 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.834 3.266 -11.611 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.729 2.111 -11.691 1.00 15.00 H new ATOM 0 HE1 TRP A 53 1.867 -0.467 -11.824 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.171 1.158 -12.776 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.087 -2.588 -12.329 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.883 -1.181 -13.071 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.274 -3.028 -12.847 1.00 15.00 H new ATOM 829 N PHE A 54 -3.547 3.351 -13.538 1.00 15.00 N ATOM 830 CA PHE A 54 -4.805 2.751 -13.960 1.00 15.00 C ATOM 831 C PHE A 54 -5.333 3.395 -15.229 1.00 15.00 C ATOM 832 O PHE A 54 -6.330 2.949 -15.791 1.00 15.00 O ATOM 833 CB PHE A 54 -5.838 2.836 -12.845 1.00 15.00 C ATOM 834 CG PHE A 54 -5.341 2.228 -11.571 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.367 2.872 -10.838 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.820 1.011 -11.122 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.876 2.328 -9.679 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.330 0.451 -9.956 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.354 1.112 -9.232 1.00 15.00 C ATOM 0 H PHE A 54 -3.628 3.993 -12.750 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.614 1.701 -14.179 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.098 3.880 -12.671 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.751 2.328 -13.157 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.984 3.821 -11.183 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.582 0.494 -11.686 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.116 2.850 -9.116 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.709 -0.500 -9.612 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.968 0.679 -8.321 1.00 15.00 H new ATOM 849 N GLY A 55 -4.655 4.434 -15.685 1.00 15.00 N ATOM 850 CA GLY A 55 -5.069 5.097 -16.905 1.00 15.00 C ATOM 851 C GLY A 55 -4.535 4.376 -18.131 1.00 15.00 C ATOM 852 O GLY A 55 -5.270 4.117 -19.085 1.00 15.00 O ATOM 0 H GLY A 55 -3.829 4.830 -15.236 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.157 5.137 -16.949 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.712 6.127 -16.901 1.00 15.00 H new ATOM 856 N ASN A 56 -3.252 4.032 -18.081 1.00 15.00 N ATOM 857 CA ASN A 56 -2.585 3.312 -19.155 1.00 15.00 C ATOM 858 C ASN A 56 -2.519 1.836 -18.815 1.00 15.00 C ATOM 859 O ASN A 56 -3.066 0.998 -19.522 1.00 15.00 O ATOM 860 CB ASN A 56 -1.177 3.864 -19.380 1.00 15.00 C ATOM 861 CG ASN A 56 -0.843 4.012 -20.852 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.156 3.475 -21.331 1.00 15.00 O ATOM 863 ND2 ASN A 56 -1.680 4.744 -21.578 1.00 15.00 N ATOM 0 H ASN A 56 -2.645 4.247 -17.290 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.155 3.445 -20.074 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.087 4.834 -18.890 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.450 3.201 -18.910 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -1.507 4.879 -22.574 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -2.496 5.171 -21.140 1.00 15.00 H new ATOM 870 N LYS A 57 -1.852 1.528 -17.703 1.00 15.00 N ATOM 871 CA LYS A 57 -1.717 0.150 -17.245 1.00 15.00 C ATOM 872 C LYS A 57 -3.074 -0.543 -17.186 1.00 15.00 C ATOM 873 O LYS A 57 -3.148 -1.770 -17.118 1.00 15.00 O ATOM 874 CB LYS A 57 -1.044 0.102 -15.872 1.00 15.00 C ATOM 875 CG LYS A 57 -0.195 -1.140 -15.654 1.00 15.00 C ATOM 876 CD LYS A 57 1.204 -0.784 -15.177 1.00 15.00 C ATOM 877 CE LYS A 57 1.986 -2.023 -14.769 1.00 15.00 C ATOM 878 NZ LYS A 57 3.395 -1.699 -14.409 1.00 15.00 N ATOM 0 H LYS A 57 -1.397 2.217 -17.104 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.091 -0.380 -17.963 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.417 0.986 -15.753 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.811 0.148 -15.099 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.677 -1.787 -14.921 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.130 -1.705 -16.584 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.738 -0.260 -15.970 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.138 -0.099 -14.331 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.495 -2.499 -13.920 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.977 -2.743 -15.587 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.854 -2.542 -14.009 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 3.910 -1.396 -15.260 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.406 -0.933 -13.706 1.00 15.00 H new