USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 45 ASN : amide:sc= -2.25! C(o=-3!,f=-2.9!) USER MOD Set 1.2: A 51 GLN : amide:sc= -0.71 K(o=-3,f=-4.3) USER MOD Set 2.1: A 21 MET CE :methyl -173:sc= -4.73 (180deg=-4.37!) USER MOD Set 2.2: A 47 MET CE :methyl 139:sc= -3.36 (180deg=-7.42!) USER MOD Single : A 22 SER OG : rot -87:sc= 0.0327 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.996 K(o=-1,f=-4.9!) USER MOD Single : A 29 THR OG1 : rot -5:sc= 0.158 USER MOD Single : A 31 MET CE :methyl -136:sc= -3.72! (180deg=-8.55!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= -2.87 K(o=-2.9,f=-7.6!) USER MOD Single : A 53 MET CE :methyl -114:sc=-0.00243 (180deg=-2.39!) USER MOD Single : A 54 SER OG : rot -37:sc= 0.924 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.900 3.506 3.321 1.00 0.00 N ATOM 211 CA ALA A 18 15.660 4.091 3.816 1.00 0.00 C ATOM 212 C ALA A 18 14.996 4.955 2.749 1.00 0.00 C ATOM 213 O ALA A 18 13.832 4.749 2.406 1.00 0.00 O ATOM 214 CB ALA A 18 15.927 4.910 5.070 1.00 0.00 C ATOM 0 HA ALA A 18 14.977 3.278 4.064 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.992 5.341 5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.350 4.267 5.842 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.630 5.710 4.839 1.00 0.00 H new ATOM 220 N TRP A 19 15.743 5.922 2.229 1.00 0.00 N ATOM 221 CA TRP A 19 15.226 6.818 1.201 1.00 0.00 C ATOM 222 C TRP A 19 14.574 6.030 0.070 1.00 0.00 C ATOM 223 O TRP A 19 13.565 6.456 -0.493 1.00 0.00 O ATOM 224 CB TRP A 19 16.350 7.695 0.647 1.00 0.00 C ATOM 225 CG TRP A 19 17.181 7.007 -0.393 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.457 6.542 -0.247 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.795 6.710 -1.740 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.887 5.973 -1.421 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.886 6.062 -2.352 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.634 6.925 -2.487 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.848 5.631 -3.675 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.598 6.497 -3.800 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.698 5.855 -4.383 1.00 0.00 C ATOM 0 H TRP A 19 16.708 6.106 2.502 1.00 0.00 H new ATOM 0 HA TRP A 19 14.469 7.456 1.657 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.918 8.599 0.217 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.995 8.009 1.468 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.042 6.611 0.658 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.803 5.552 -1.575 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.780 7.417 -2.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.696 5.137 -4.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.706 6.660 -4.387 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.638 5.530 -5.411 1.00 0.00 H new ATOM 244 N ILE A 20 15.156 4.882 -0.257 1.00 0.00 N ATOM 245 CA ILE A 20 14.629 4.035 -1.320 1.00 0.00 C ATOM 246 C ILE A 20 13.205 3.586 -1.011 1.00 0.00 C ATOM 247 O ILE A 20 12.329 3.631 -1.873 1.00 0.00 O ATOM 248 CB ILE A 20 15.512 2.791 -1.538 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.909 3.206 -2.005 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.866 1.854 -2.548 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.903 2.066 -2.023 1.00 0.00 C ATOM 0 H ILE A 20 15.992 4.517 0.198 1.00 0.00 H new ATOM 0 HA ILE A 20 14.628 4.635 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 20 15.609 2.261 -0.590 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.837 3.631 -3.006 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.283 3.993 -1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.501 0.980 -2.692 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.891 1.537 -2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.743 2.373 -3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.871 2.433 -2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.004 1.655 -1.018 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.551 1.287 -2.700 1.00 0.00 H new ATOM 263 N MET A 21 12.982 3.154 0.226 1.00 0.00 N ATOM 264 CA MET A 21 11.663 2.699 0.650 1.00 0.00 C ATOM 265 C MET A 21 10.567 3.573 0.047 1.00 0.00 C ATOM 266 O MET A 21 9.542 3.070 -0.412 1.00 0.00 O ATOM 267 CB MET A 21 11.561 2.714 2.177 1.00 0.00 C ATOM 268 CG MET A 21 10.146 2.515 2.693 1.00 0.00 C ATOM 269 SD MET A 21 9.326 1.094 1.945 1.00 0.00 S ATOM 270 CE MET A 21 9.096 0.043 3.378 1.00 0.00 C ATOM 0 H MET A 21 13.697 3.109 0.952 1.00 0.00 H new ATOM 0 HA MET A 21 11.526 1.678 0.294 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.201 1.931 2.583 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.945 3.664 2.549 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.173 2.386 3.775 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.561 3.413 2.494 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.714 -0.927 3.060 1.00 0.00 H new ATOM 0 HE2 MET A 21 10.050 -0.092 3.887 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.384 0.508 4.060 1.00 0.00 H new ATOM 280 N SER A 22 10.791 4.883 0.053 1.00 0.00 N ATOM 281 CA SER A 22 9.821 5.826 -0.489 1.00 0.00 C ATOM 282 C SER A 22 9.462 5.469 -1.929 1.00 0.00 C ATOM 283 O SER A 22 8.286 5.352 -2.276 1.00 0.00 O ATOM 284 CB SER A 22 10.374 7.251 -0.429 1.00 0.00 C ATOM 285 OG SER A 22 11.087 7.572 -1.610 1.00 0.00 O ATOM 0 H SER A 22 11.636 5.315 0.427 1.00 0.00 H new ATOM 0 HA SER A 22 8.918 5.768 0.118 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.555 7.957 -0.292 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.031 7.353 0.435 1.00 0.00 H new ATOM 0 HG SER A 22 12.021 7.292 -1.514 1.00 0.00 H new ATOM 291 N ARG A 23 10.483 5.297 -2.761 1.00 0.00 N ATOM 292 CA ARG A 23 10.276 4.954 -4.163 1.00 0.00 C ATOM 293 C ARG A 23 9.085 4.014 -4.323 1.00 0.00 C ATOM 294 O ARG A 23 8.132 4.318 -5.042 1.00 0.00 O ATOM 295 CB ARG A 23 11.534 4.305 -4.742 1.00 0.00 C ATOM 296 CG ARG A 23 12.695 5.271 -4.914 1.00 0.00 C ATOM 297 CD ARG A 23 13.697 4.762 -5.938 1.00 0.00 C ATOM 298 NE ARG A 23 13.378 5.218 -7.289 1.00 0.00 N ATOM 299 CZ ARG A 23 13.996 4.776 -8.379 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.960 3.871 -8.277 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.650 5.239 -9.573 1.00 0.00 N ATOM 0 H ARG A 23 11.462 5.389 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 23 10.066 5.874 -4.709 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.845 3.489 -4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.293 3.865 -5.709 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.317 6.244 -5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.194 5.416 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.697 5.102 -5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.714 3.672 -5.918 1.00 0.00 H new ATOM 0 HE ARG A 23 12.641 5.914 -7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.228 3.513 -7.360 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.433 3.533 -9.115 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.909 5.935 -9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.125 4.899 -10.409 1.00 0.00 H new ATOM 315 N LEU A 24 9.147 2.870 -3.650 1.00 0.00 N ATOM 316 CA LEU A 24 8.074 1.884 -3.717 1.00 0.00 C ATOM 317 C LEU A 24 6.746 2.493 -3.278 1.00 0.00 C ATOM 318 O LEU A 24 5.703 2.228 -3.875 1.00 0.00 O ATOM 319 CB LEU A 24 8.409 0.677 -2.840 1.00 0.00 C ATOM 320 CG LEU A 24 9.820 0.109 -2.990 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.078 -0.965 -1.944 1.00 0.00 C ATOM 322 CD2 LEU A 24 10.024 -0.450 -4.391 1.00 0.00 C ATOM 0 H LEU A 24 9.929 2.602 -3.052 1.00 0.00 H new ATOM 0 HA LEU A 24 7.978 1.558 -4.753 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.261 0.959 -1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.694 -0.116 -3.060 1.00 0.00 H new ATOM 0 HG LEU A 24 10.534 0.918 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.087 -1.357 -2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.975 -0.535 -0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.357 -1.773 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.034 -0.850 -4.480 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.301 -1.245 -4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.883 0.344 -5.124 1.00 0.00 H new ATOM 334 N ILE A 25 6.794 3.313 -2.233 1.00 0.00 N ATOM 335 CA ILE A 25 5.595 3.962 -1.717 1.00 0.00 C ATOM 336 C ILE A 25 4.892 4.765 -2.807 1.00 0.00 C ATOM 337 O ILE A 25 3.706 4.568 -3.071 1.00 0.00 O ATOM 338 CB ILE A 25 5.925 4.897 -0.538 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.683 4.133 0.550 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.650 5.507 0.026 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.804 3.213 1.366 1.00 0.00 C ATOM 0 H ILE A 25 7.650 3.543 -1.728 1.00 0.00 H new ATOM 0 HA ILE A 25 4.932 3.170 -1.368 1.00 0.00 H new ATOM 0 HB ILE A 25 6.562 5.704 -0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.476 3.547 0.086 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.164 4.848 1.217 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.899 6.165 0.858 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.146 6.080 -0.752 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.991 4.713 0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.408 2.705 2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.026 3.796 1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.343 2.474 0.710 1.00 0.00 H new ATOM 353 N LYS A 26 5.633 5.669 -3.438 1.00 0.00 N ATOM 354 CA LYS A 26 5.083 6.501 -4.502 1.00 0.00 C ATOM 355 C LYS A 26 4.081 5.717 -5.343 1.00 0.00 C ATOM 356 O LYS A 26 2.904 6.069 -5.410 1.00 0.00 O ATOM 357 CB LYS A 26 6.207 7.033 -5.394 1.00 0.00 C ATOM 358 CG LYS A 26 5.755 8.110 -6.365 1.00 0.00 C ATOM 359 CD LYS A 26 5.259 7.511 -7.671 1.00 0.00 C ATOM 360 CE LYS A 26 6.415 7.080 -8.561 1.00 0.00 C ATOM 361 NZ LYS A 26 6.049 7.125 -10.004 1.00 0.00 N ATOM 0 H LYS A 26 6.616 5.844 -3.231 1.00 0.00 H new ATOM 0 HA LYS A 26 4.565 7.341 -4.040 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.001 7.434 -4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.635 6.204 -5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.960 8.701 -5.910 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.583 8.790 -6.567 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.621 6.653 -7.460 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.646 8.242 -8.198 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.272 7.729 -8.383 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.721 6.068 -8.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.863 6.824 -10.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.247 6.486 -10.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.782 8.096 -10.264 1.00 0.00 H new ATOM 375 N GLN A 27 4.556 4.652 -5.982 1.00 0.00 N ATOM 376 CA GLN A 27 3.700 3.818 -6.817 1.00 0.00 C ATOM 377 C GLN A 27 2.349 3.585 -6.150 1.00 0.00 C ATOM 378 O GLN A 27 1.300 3.850 -6.739 1.00 0.00 O ATOM 379 CB GLN A 27 4.380 2.478 -7.102 1.00 0.00 C ATOM 380 CG GLN A 27 5.558 2.584 -8.057 1.00 0.00 C ATOM 381 CD GLN A 27 5.128 2.839 -9.488 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.310 3.720 -9.755 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.679 2.069 -10.419 1.00 0.00 N ATOM 0 H GLN A 27 5.528 4.347 -5.937 1.00 0.00 H new ATOM 0 HA GLN A 27 3.534 4.340 -7.759 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.723 2.047 -6.161 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.646 1.789 -7.519 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.215 3.390 -7.730 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.139 1.663 -8.015 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.353 1.351 -10.154 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.429 2.196 -11.400 1.00 0.00 H new ATOM 392 N LEU A 28 2.381 3.088 -4.919 1.00 0.00 N ATOM 393 CA LEU A 28 1.158 2.818 -4.171 1.00 0.00 C ATOM 394 C LEU A 28 0.355 4.098 -3.960 1.00 0.00 C ATOM 395 O LEU A 28 -0.824 4.170 -4.310 1.00 0.00 O ATOM 396 CB LEU A 28 1.492 2.184 -2.819 1.00 0.00 C ATOM 397 CG LEU A 28 1.567 0.657 -2.794 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.625 0.158 -3.766 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.857 0.160 -1.385 1.00 0.00 C ATOM 0 H LEU A 28 3.240 2.864 -4.417 1.00 0.00 H new ATOM 0 HA LEU A 28 0.553 2.122 -4.752 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.449 2.580 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.742 2.503 -2.095 1.00 0.00 H new ATOM 0 HG LEU A 28 0.601 0.260 -3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.664 -0.931 -3.734 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.374 0.483 -4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.597 0.564 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.907 -0.929 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.809 0.566 -1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.063 0.486 -0.714 1.00 0.00 H new ATOM 411 N THR A 29 1.001 5.108 -3.387 1.00 0.00 N ATOM 412 CA THR A 29 0.348 6.386 -3.130 1.00 0.00 C ATOM 413 C THR A 29 -0.322 6.923 -4.389 1.00 0.00 C ATOM 414 O THR A 29 -1.307 7.658 -4.314 1.00 0.00 O ATOM 415 CB THR A 29 1.350 7.433 -2.608 1.00 0.00 C ATOM 416 OG1 THR A 29 2.376 7.657 -3.581 1.00 0.00 O ATOM 417 CG2 THR A 29 1.976 6.978 -1.298 1.00 0.00 C ATOM 0 H THR A 29 1.976 5.066 -3.092 1.00 0.00 H new ATOM 0 HA THR A 29 -0.410 6.207 -2.367 1.00 0.00 H new ATOM 0 HB THR A 29 0.810 8.363 -2.430 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.256 7.038 -4.331 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.680 7.734 -0.949 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.195 6.837 -0.551 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.502 6.036 -1.454 1.00 0.00 H new ATOM 425 N ASP A 30 0.218 6.552 -5.545 1.00 0.00 N ATOM 426 CA ASP A 30 -0.330 6.996 -6.822 1.00 0.00 C ATOM 427 C ASP A 30 -1.573 6.192 -7.189 1.00 0.00 C ATOM 428 O ASP A 30 -2.438 6.668 -7.924 1.00 0.00 O ATOM 429 CB ASP A 30 0.721 6.865 -7.925 1.00 0.00 C ATOM 430 CG ASP A 30 1.651 8.061 -7.984 1.00 0.00 C ATOM 431 OD1 ASP A 30 2.551 8.156 -7.124 1.00 0.00 O ATOM 432 OD2 ASP A 30 1.478 8.902 -8.891 1.00 0.00 O ATOM 0 H ASP A 30 1.034 5.945 -5.624 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.613 8.044 -6.723 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.307 5.961 -7.759 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.221 6.749 -8.887 1.00 0.00 H new ATOM 437 N MET A 31 -1.655 4.970 -6.672 1.00 0.00 N ATOM 438 CA MET A 31 -2.793 4.100 -6.946 1.00 0.00 C ATOM 439 C MET A 31 -4.023 4.552 -6.166 1.00 0.00 C ATOM 440 O MET A 31 -5.056 4.879 -6.750 1.00 0.00 O ATOM 441 CB MET A 31 -2.453 2.652 -6.590 1.00 0.00 C ATOM 442 CG MET A 31 -1.828 1.875 -7.737 1.00 0.00 C ATOM 443 SD MET A 31 -1.482 0.158 -7.306 1.00 0.00 S ATOM 444 CE MET A 31 -0.025 0.353 -6.283 1.00 0.00 C ATOM 0 H MET A 31 -0.948 4.560 -6.062 1.00 0.00 H new ATOM 0 HA MET A 31 -3.017 4.162 -8.011 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.768 2.646 -5.742 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.362 2.142 -6.269 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.498 1.902 -8.596 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.902 2.363 -8.039 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.714 -0.401 -6.555 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.397 1.346 -6.436 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.298 0.232 -5.235 1.00 0.00 H new ATOM 454 N GLY A 32 -3.906 4.568 -4.841 1.00 0.00 N ATOM 455 CA GLY A 32 -5.016 4.981 -4.003 1.00 0.00 C ATOM 456 C GLY A 32 -4.888 4.473 -2.580 1.00 0.00 C ATOM 457 O GLY A 32 -5.877 4.070 -1.966 1.00 0.00 O ATOM 0 H GLY A 32 -3.062 4.302 -4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.075 6.069 -3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.948 4.615 -4.434 1.00 0.00 H new ATOM 461 N PHE A 33 -3.668 4.491 -2.054 1.00 0.00 N ATOM 462 CA PHE A 33 -3.414 4.026 -0.696 1.00 0.00 C ATOM 463 C PHE A 33 -2.445 4.958 0.025 1.00 0.00 C ATOM 464 O PHE A 33 -1.508 5.498 -0.564 1.00 0.00 O ATOM 465 CB PHE A 33 -2.851 2.604 -0.717 1.00 0.00 C ATOM 466 CG PHE A 33 -3.537 1.703 -1.705 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.868 1.357 -1.539 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.850 1.202 -2.799 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.501 0.528 -2.445 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.477 0.372 -3.709 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.805 0.035 -3.532 1.00 0.00 C ATOM 0 H PHE A 33 -2.840 4.823 -2.548 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.361 4.026 -0.156 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.788 2.646 -0.953 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.940 2.172 0.280 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.417 1.740 -0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.812 1.463 -2.942 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.539 0.266 -2.304 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.930 -0.012 -4.557 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.298 -0.613 -4.242 1.00 0.00 H new ATOM 481 N PRO A 34 -2.674 5.153 1.333 1.00 0.00 N ATOM 482 CA PRO A 34 -1.832 6.019 2.163 1.00 0.00 C ATOM 483 C PRO A 34 -0.444 5.431 2.394 1.00 0.00 C ATOM 484 O PRO A 34 -0.236 4.227 2.239 1.00 0.00 O ATOM 485 CB PRO A 34 -2.603 6.103 3.483 1.00 0.00 C ATOM 486 CG PRO A 34 -3.415 4.855 3.527 1.00 0.00 C ATOM 487 CD PRO A 34 -3.771 4.541 2.100 1.00 0.00 C ATOM 0 HA PRO A 34 -1.656 6.987 1.693 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.925 6.164 4.334 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.237 6.989 3.516 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.851 4.038 3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.312 4.994 4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.831 3.466 1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.738 4.962 1.825 1.00 0.00 H new ATOM 495 N ARG A 35 0.502 6.287 2.765 1.00 0.00 N ATOM 496 CA ARG A 35 1.870 5.851 3.016 1.00 0.00 C ATOM 497 C ARG A 35 1.953 5.033 4.301 1.00 0.00 C ATOM 498 O ARG A 35 2.806 4.156 4.435 1.00 0.00 O ATOM 499 CB ARG A 35 2.804 7.060 3.108 1.00 0.00 C ATOM 500 CG ARG A 35 2.550 7.935 4.324 1.00 0.00 C ATOM 501 CD ARG A 35 2.979 9.372 4.076 1.00 0.00 C ATOM 502 NE ARG A 35 3.283 10.076 5.319 1.00 0.00 N ATOM 503 CZ ARG A 35 4.384 9.867 6.031 1.00 0.00 C ATOM 504 NH1 ARG A 35 5.283 8.981 5.625 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.590 10.547 7.152 1.00 0.00 N ATOM 0 H ARG A 35 0.346 7.286 2.898 1.00 0.00 H new ATOM 0 HA ARG A 35 2.182 5.221 2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.836 6.710 3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.693 7.664 2.207 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.490 7.909 4.577 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.092 7.535 5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.857 9.382 3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.187 9.900 3.545 1.00 0.00 H new ATOM 0 HE ARG A 35 2.613 10.766 5.659 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.130 8.457 4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.128 8.823 6.175 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.902 11.231 7.467 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.436 10.386 7.698 1.00 0.00 H new ATOM 519 N GLU A 36 1.061 5.326 5.243 1.00 0.00 N ATOM 520 CA GLU A 36 1.035 4.618 6.517 1.00 0.00 C ATOM 521 C GLU A 36 1.236 3.119 6.310 1.00 0.00 C ATOM 522 O GLU A 36 2.233 2.536 6.737 1.00 0.00 O ATOM 523 CB GLU A 36 -0.289 4.871 7.240 1.00 0.00 C ATOM 524 CG GLU A 36 -0.220 5.993 8.262 1.00 0.00 C ATOM 525 CD GLU A 36 0.455 5.567 9.551 1.00 0.00 C ATOM 526 OE1 GLU A 36 -0.225 4.960 10.405 1.00 0.00 O ATOM 527 OE2 GLU A 36 1.664 5.841 9.706 1.00 0.00 O ATOM 0 H GLU A 36 0.347 6.049 5.147 1.00 0.00 H new ATOM 0 HA GLU A 36 1.853 4.996 7.130 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.056 5.109 6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.601 3.954 7.740 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.322 6.836 7.834 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.229 6.341 8.482 1.00 0.00 H new ATOM 534 N PRO A 37 0.266 2.480 5.640 1.00 0.00 N ATOM 535 CA PRO A 37 0.312 1.041 5.361 1.00 0.00 C ATOM 536 C PRO A 37 1.388 0.683 4.342 1.00 0.00 C ATOM 537 O PRO A 37 2.205 -0.208 4.575 1.00 0.00 O ATOM 538 CB PRO A 37 -1.079 0.744 4.797 1.00 0.00 C ATOM 539 CG PRO A 37 -1.542 2.041 4.227 1.00 0.00 C ATOM 540 CD PRO A 37 -0.950 3.112 5.102 1.00 0.00 C ATOM 0 HA PRO A 37 0.558 0.461 6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.039 -0.032 4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.755 0.390 5.576 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.212 2.154 3.194 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.630 2.099 4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.717 4.012 4.533 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.635 3.406 5.897 1.00 0.00 H new ATOM 548 N ALA A 38 1.383 1.382 3.212 1.00 0.00 N ATOM 549 CA ALA A 38 2.360 1.139 2.158 1.00 0.00 C ATOM 550 C ALA A 38 3.751 0.913 2.741 1.00 0.00 C ATOM 551 O ALA A 38 4.530 0.115 2.221 1.00 0.00 O ATOM 552 CB ALA A 38 2.379 2.301 1.177 1.00 0.00 C ATOM 0 H ALA A 38 0.713 2.122 3.003 1.00 0.00 H new ATOM 0 HA ALA A 38 2.066 0.234 1.626 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.113 2.105 0.396 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.392 2.414 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.645 3.217 1.704 1.00 0.00 H new ATOM 558 N GLU A 39 4.057 1.623 3.823 1.00 0.00 N ATOM 559 CA GLU A 39 5.355 1.500 4.475 1.00 0.00 C ATOM 560 C GLU A 39 5.429 0.222 5.305 1.00 0.00 C ATOM 561 O GLU A 39 6.310 -0.613 5.101 1.00 0.00 O ATOM 562 CB GLU A 39 5.621 2.715 5.365 1.00 0.00 C ATOM 563 CG GLU A 39 6.868 2.581 6.222 1.00 0.00 C ATOM 564 CD GLU A 39 6.782 3.382 7.507 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.257 4.514 7.466 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.240 2.877 8.553 1.00 0.00 O ATOM 0 H GLU A 39 3.424 2.289 4.266 1.00 0.00 H new ATOM 0 HA GLU A 39 6.119 1.453 3.699 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.716 3.601 4.737 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.760 2.875 6.014 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.027 1.530 6.463 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.735 2.911 5.650 1.00 0.00 H new ATOM 573 N GLU A 40 4.496 0.077 6.242 1.00 0.00 N ATOM 574 CA GLU A 40 4.456 -1.099 7.104 1.00 0.00 C ATOM 575 C GLU A 40 4.415 -2.380 6.275 1.00 0.00 C ATOM 576 O GLU A 40 5.262 -3.259 6.431 1.00 0.00 O ATOM 577 CB GLU A 40 3.240 -1.038 8.030 1.00 0.00 C ATOM 578 CG GLU A 40 3.237 0.169 8.952 1.00 0.00 C ATOM 579 CD GLU A 40 4.496 0.266 9.791 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.703 -0.613 10.654 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.276 1.220 9.585 1.00 0.00 O ATOM 0 H GLU A 40 3.759 0.758 6.423 1.00 0.00 H new ATOM 0 HA GLU A 40 5.363 -1.107 7.708 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.333 -1.025 7.425 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.207 -1.945 8.633 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.131 1.076 8.357 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.370 0.117 9.610 1.00 0.00 H new ATOM 588 N ALA A 41 3.424 -2.477 5.396 1.00 0.00 N ATOM 589 CA ALA A 41 3.273 -3.648 4.542 1.00 0.00 C ATOM 590 C ALA A 41 4.600 -4.033 3.896 1.00 0.00 C ATOM 591 O ALA A 41 5.174 -5.077 4.209 1.00 0.00 O ATOM 592 CB ALA A 41 2.219 -3.391 3.474 1.00 0.00 C ATOM 0 H ALA A 41 2.713 -1.759 5.256 1.00 0.00 H new ATOM 0 HA ALA A 41 2.948 -4.481 5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.117 -4.274 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.263 -3.173 3.951 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.521 -2.541 2.862 1.00 0.00 H new ATOM 598 N LEU A 42 5.081 -3.184 2.995 1.00 0.00 N ATOM 599 CA LEU A 42 6.342 -3.435 2.305 1.00 0.00 C ATOM 600 C LEU A 42 7.339 -4.129 3.227 1.00 0.00 C ATOM 601 O LEU A 42 7.723 -5.276 2.994 1.00 0.00 O ATOM 602 CB LEU A 42 6.934 -2.123 1.790 1.00 0.00 C ATOM 603 CG LEU A 42 6.376 -1.609 0.462 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.499 -0.096 0.380 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.093 -2.268 -0.708 1.00 0.00 C ATOM 0 H LEU A 42 4.618 -2.316 2.725 1.00 0.00 H new ATOM 0 HA LEU A 42 6.140 -4.092 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.778 -1.355 2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.011 -2.251 1.683 1.00 0.00 H new ATOM 0 HG LEU A 42 5.319 -1.870 0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.097 0.251 -0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.940 0.359 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.549 0.188 0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.683 -1.891 -1.645 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.157 -2.038 -0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.952 -3.348 -0.659 1.00 0.00 H new ATOM 617 N LYS A 43 7.754 -3.428 4.276 1.00 0.00 N ATOM 618 CA LYS A 43 8.704 -3.976 5.237 1.00 0.00 C ATOM 619 C LYS A 43 8.386 -5.437 5.543 1.00 0.00 C ATOM 620 O LYS A 43 9.289 -6.260 5.691 1.00 0.00 O ATOM 621 CB LYS A 43 8.684 -3.158 6.529 1.00 0.00 C ATOM 622 CG LYS A 43 9.316 -1.784 6.389 1.00 0.00 C ATOM 623 CD LYS A 43 10.819 -1.837 6.604 1.00 0.00 C ATOM 624 CE LYS A 43 11.435 -0.446 6.585 1.00 0.00 C ATOM 625 NZ LYS A 43 12.923 -0.498 6.567 1.00 0.00 N ATOM 0 H LYS A 43 7.447 -2.478 4.483 1.00 0.00 H new ATOM 0 HA LYS A 43 9.700 -3.923 4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.652 -3.042 6.860 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.208 -3.712 7.308 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.103 -1.384 5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.868 -1.101 7.111 1.00 0.00 H new ATOM 0 HD2 LYS A 43 11.034 -2.318 7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 43 11.277 -2.449 5.827 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.080 0.096 5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.102 0.111 7.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 13.304 0.470 6.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 13.263 -0.993 7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 13.242 -1.007 5.718 1.00 0.00 H new ATOM 639 N SER A 44 7.098 -5.751 5.634 1.00 0.00 N ATOM 640 CA SER A 44 6.662 -7.112 5.925 1.00 0.00 C ATOM 641 C SER A 44 6.682 -7.969 4.663 1.00 0.00 C ATOM 642 O SER A 44 6.928 -9.173 4.722 1.00 0.00 O ATOM 643 CB SER A 44 5.255 -7.102 6.526 1.00 0.00 C ATOM 644 OG SER A 44 5.276 -6.636 7.864 1.00 0.00 O ATOM 0 H SER A 44 6.338 -5.082 5.511 1.00 0.00 H new ATOM 0 HA SER A 44 7.355 -7.543 6.648 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.604 -6.466 5.926 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.835 -8.107 6.494 1.00 0.00 H new ATOM 0 HG SER A 44 4.365 -6.637 8.225 1.00 0.00 H new ATOM 650 N ASN A 45 6.421 -7.339 3.522 1.00 0.00 N ATOM 651 CA ASN A 45 6.409 -8.044 2.246 1.00 0.00 C ATOM 652 C ASN A 45 7.814 -8.132 1.659 1.00 0.00 C ATOM 653 O ASN A 45 7.986 -8.220 0.444 1.00 0.00 O ATOM 654 CB ASN A 45 5.475 -7.338 1.259 1.00 0.00 C ATOM 655 CG ASN A 45 4.013 -7.508 1.624 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.393 -8.519 1.295 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.456 -6.515 2.308 1.00 0.00 N ATOM 0 H ASN A 45 6.215 -6.342 3.455 1.00 0.00 H new ATOM 0 HA ASN A 45 6.044 -9.056 2.422 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.718 -6.276 1.229 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.645 -7.732 0.257 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.475 -6.572 2.582 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.009 -5.696 2.559 1.00 0.00 H new ATOM 664 N ASN A 46 8.816 -8.108 2.532 1.00 0.00 N ATOM 665 CA ASN A 46 10.207 -8.186 2.100 1.00 0.00 C ATOM 666 C ASN A 46 10.487 -7.186 0.983 1.00 0.00 C ATOM 667 O ASN A 46 11.110 -7.522 -0.024 1.00 0.00 O ATOM 668 CB ASN A 46 10.538 -9.602 1.627 1.00 0.00 C ATOM 669 CG ASN A 46 9.944 -10.667 2.528 1.00 0.00 C ATOM 670 OD1 ASN A 46 10.279 -10.753 3.710 1.00 0.00 O ATOM 671 ND2 ASN A 46 9.057 -11.484 1.974 1.00 0.00 N ATOM 0 H ASN A 46 8.691 -8.035 3.542 1.00 0.00 H new ATOM 0 HA ASN A 46 10.840 -7.938 2.952 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.165 -9.739 0.612 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.620 -9.725 1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.623 -12.220 2.532 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.809 -11.376 0.990 1.00 0.00 H new ATOM 678 N MET A 47 10.022 -5.955 1.168 1.00 0.00 N ATOM 679 CA MET A 47 10.223 -4.905 0.176 1.00 0.00 C ATOM 680 C MET A 47 9.655 -5.319 -1.178 1.00 0.00 C ATOM 681 O MET A 47 10.305 -5.160 -2.210 1.00 0.00 O ATOM 682 CB MET A 47 11.712 -4.582 0.039 1.00 0.00 C ATOM 683 CG MET A 47 12.434 -4.467 1.372 1.00 0.00 C ATOM 684 SD MET A 47 12.323 -2.813 2.081 1.00 0.00 S ATOM 685 CE MET A 47 10.605 -2.774 2.584 1.00 0.00 C ATOM 0 H MET A 47 9.504 -5.660 1.995 1.00 0.00 H new ATOM 0 HA MET A 47 9.694 -4.014 0.515 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.190 -5.358 -0.558 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.823 -3.645 -0.507 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.012 -5.188 2.073 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.483 -4.731 1.237 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.522 -2.292 3.558 1.00 0.00 H new ATOM 0 HE2 MET A 47 10.024 -2.214 1.851 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.222 -3.792 2.649 1.00 0.00 H new ATOM 695 N ASN A 48 8.437 -5.852 -1.165 1.00 0.00 N ATOM 696 CA ASN A 48 7.782 -6.290 -2.392 1.00 0.00 C ATOM 697 C ASN A 48 6.571 -5.415 -2.704 1.00 0.00 C ATOM 698 O ASN A 48 5.808 -5.050 -1.809 1.00 0.00 O ATOM 699 CB ASN A 48 7.350 -7.753 -2.270 1.00 0.00 C ATOM 700 CG ASN A 48 8.532 -8.702 -2.222 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.647 -8.306 -1.883 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.292 -9.963 -2.561 1.00 0.00 N ATOM 0 H ASN A 48 7.884 -5.991 -0.319 1.00 0.00 H new ATOM 0 HA ASN A 48 8.497 -6.196 -3.210 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.750 -7.878 -1.369 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.713 -8.013 -3.115 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.048 -10.648 -2.547 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.352 -10.247 -2.836 1.00 0.00 H new ATOM 709 N LEU A 49 6.401 -5.084 -3.979 1.00 0.00 N ATOM 710 CA LEU A 49 5.283 -4.253 -4.411 1.00 0.00 C ATOM 711 C LEU A 49 4.049 -5.104 -4.696 1.00 0.00 C ATOM 712 O LEU A 49 3.011 -4.944 -4.054 1.00 0.00 O ATOM 713 CB LEU A 49 5.666 -3.456 -5.660 1.00 0.00 C ATOM 714 CG LEU A 49 4.974 -2.103 -5.831 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.310 -1.180 -4.671 1.00 0.00 C ATOM 716 CD2 LEU A 49 5.371 -1.466 -7.155 1.00 0.00 C ATOM 0 H LEU A 49 7.023 -5.378 -4.732 1.00 0.00 H new ATOM 0 HA LEU A 49 5.045 -3.560 -3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.743 -3.291 -5.645 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.449 -4.066 -6.537 1.00 0.00 H new ATOM 0 HG LEU A 49 3.896 -2.266 -5.837 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.808 -0.222 -4.811 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.975 -1.632 -3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.388 -1.023 -4.632 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.870 -0.504 -7.261 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.451 -1.317 -7.178 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.077 -2.120 -7.976 1.00 0.00 H new ATOM 728 N ASP A 50 4.172 -6.010 -5.660 1.00 0.00 N ATOM 729 CA ASP A 50 3.068 -6.889 -6.027 1.00 0.00 C ATOM 730 C ASP A 50 2.478 -7.565 -4.793 1.00 0.00 C ATOM 731 O ASP A 50 1.259 -7.646 -4.643 1.00 0.00 O ATOM 732 CB ASP A 50 3.542 -7.947 -7.026 1.00 0.00 C ATOM 733 CG ASP A 50 2.404 -8.513 -7.852 1.00 0.00 C ATOM 734 OD1 ASP A 50 1.319 -8.752 -7.282 1.00 0.00 O ATOM 735 OD2 ASP A 50 2.599 -8.718 -9.069 1.00 0.00 O ATOM 0 H ASP A 50 5.025 -6.155 -6.201 1.00 0.00 H new ATOM 0 HA ASP A 50 2.291 -6.282 -6.492 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.286 -7.508 -7.690 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.034 -8.757 -6.487 1.00 0.00 H new ATOM 740 N GLN A 51 3.350 -8.048 -3.915 1.00 0.00 N ATOM 741 CA GLN A 51 2.914 -8.719 -2.696 1.00 0.00 C ATOM 742 C GLN A 51 2.125 -7.766 -1.803 1.00 0.00 C ATOM 743 O GLN A 51 1.051 -8.108 -1.311 1.00 0.00 O ATOM 744 CB GLN A 51 4.120 -9.270 -1.933 1.00 0.00 C ATOM 745 CG GLN A 51 4.611 -10.610 -2.457 1.00 0.00 C ATOM 746 CD GLN A 51 5.599 -11.277 -1.520 1.00 0.00 C ATOM 747 OE1 GLN A 51 5.866 -10.781 -0.426 1.00 0.00 O ATOM 748 NE2 GLN A 51 6.148 -12.409 -1.946 1.00 0.00 N ATOM 0 H GLN A 51 4.362 -7.987 -4.024 1.00 0.00 H new ATOM 0 HA GLN A 51 2.263 -9.546 -2.979 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.935 -8.548 -1.987 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.856 -9.375 -0.881 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.758 -11.271 -2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.080 -10.465 -3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.898 -12.785 -2.861 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.820 -12.903 -1.358 1.00 0.00 H new ATOM 757 N ALA A 52 2.667 -6.570 -1.599 1.00 0.00 N ATOM 758 CA ALA A 52 2.012 -5.567 -0.767 1.00 0.00 C ATOM 759 C ALA A 52 0.656 -5.176 -1.344 1.00 0.00 C ATOM 760 O ALA A 52 -0.377 -5.352 -0.699 1.00 0.00 O ATOM 761 CB ALA A 52 2.901 -4.340 -0.623 1.00 0.00 C ATOM 0 H ALA A 52 3.557 -6.272 -1.998 1.00 0.00 H new ATOM 0 HA ALA A 52 1.846 -6.000 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.400 -3.599 0.000 1.00 0.00 H new ATOM 0 HB2 ALA A 52 3.845 -4.627 -0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.096 -3.914 -1.607 1.00 0.00 H new ATOM 767 N MET A 53 0.667 -4.643 -2.561 1.00 0.00 N ATOM 768 CA MET A 53 -0.563 -4.227 -3.225 1.00 0.00 C ATOM 769 C MET A 53 -1.711 -5.171 -2.882 1.00 0.00 C ATOM 770 O MET A 53 -2.805 -4.730 -2.529 1.00 0.00 O ATOM 771 CB MET A 53 -0.360 -4.181 -4.740 1.00 0.00 C ATOM 772 CG MET A 53 0.281 -2.892 -5.229 1.00 0.00 C ATOM 773 SD MET A 53 0.927 -3.030 -6.906 1.00 0.00 S ATOM 774 CE MET A 53 -0.592 -3.173 -7.844 1.00 0.00 C ATOM 0 H MET A 53 1.514 -4.489 -3.108 1.00 0.00 H new ATOM 0 HA MET A 53 -0.818 -3.228 -2.870 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.263 -5.024 -5.041 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.325 -4.307 -5.232 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.455 -2.088 -5.192 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.090 -2.614 -4.554 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.647 -4.162 -8.299 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.445 -3.031 -7.180 1.00 0.00 H new ATOM 0 HE3 MET A 53 -0.610 -2.413 -8.625 1.00 0.00 H new ATOM 784 N SER A 54 -1.455 -6.471 -2.988 1.00 0.00 N ATOM 785 CA SER A 54 -2.469 -7.476 -2.694 1.00 0.00 C ATOM 786 C SER A 54 -2.810 -7.484 -1.207 1.00 0.00 C ATOM 787 O SER A 54 -3.980 -7.528 -0.828 1.00 0.00 O ATOM 788 CB SER A 54 -1.983 -8.862 -3.124 1.00 0.00 C ATOM 789 OG SER A 54 -0.834 -9.250 -2.391 1.00 0.00 O ATOM 0 H SER A 54 -0.554 -6.853 -3.275 1.00 0.00 H new ATOM 0 HA SER A 54 -3.369 -7.224 -3.255 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.778 -9.592 -2.973 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.753 -8.856 -4.190 1.00 0.00 H new ATOM 0 HG SER A 54 -0.260 -8.469 -2.245 1.00 0.00 H new ATOM 795 N ALA A 55 -1.780 -7.440 -0.369 1.00 0.00 N ATOM 796 CA ALA A 55 -1.970 -7.439 1.076 1.00 0.00 C ATOM 797 C ALA A 55 -2.845 -6.271 1.514 1.00 0.00 C ATOM 798 O ALA A 55 -3.623 -6.386 2.463 1.00 0.00 O ATOM 799 CB ALA A 55 -0.624 -7.388 1.785 1.00 0.00 C ATOM 0 H ALA A 55 -0.805 -7.405 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.479 -8.363 1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.781 -7.388 2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.032 -8.259 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.094 -6.481 1.495 1.00 0.00 H new ATOM 805 N LEU A 56 -2.714 -5.146 0.820 1.00 0.00 N ATOM 806 CA LEU A 56 -3.493 -3.955 1.138 1.00 0.00 C ATOM 807 C LEU A 56 -4.876 -4.021 0.496 1.00 0.00 C ATOM 808 O LEU A 56 -5.886 -3.742 1.143 1.00 0.00 O ATOM 809 CB LEU A 56 -2.759 -2.699 0.664 1.00 0.00 C ATOM 810 CG LEU A 56 -1.285 -2.594 1.059 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.512 -1.790 0.026 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.146 -1.968 2.439 1.00 0.00 C ATOM 0 H LEU A 56 -2.075 -5.034 0.033 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.616 -3.910 2.220 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.828 -2.651 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.283 -1.827 1.056 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.865 -3.599 1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.535 -1.726 0.324 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.584 -2.280 -0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.932 -0.786 -0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.091 -1.901 2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.582 -0.969 2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.666 -2.585 3.172 1.00 0.00 H new ATOM 824 N LEU A 57 -4.914 -4.395 -0.778 1.00 0.00 N ATOM 825 CA LEU A 57 -6.173 -4.501 -1.507 1.00 0.00 C ATOM 826 C LEU A 57 -7.118 -5.482 -0.821 1.00 0.00 C ATOM 827 O LEU A 57 -8.300 -5.192 -0.636 1.00 0.00 O ATOM 828 CB LEU A 57 -5.914 -4.946 -2.948 1.00 0.00 C ATOM 829 CG LEU A 57 -5.650 -3.829 -3.958 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.979 -4.384 -5.204 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.947 -3.119 -4.320 1.00 0.00 C ATOM 0 H LEU A 57 -4.088 -4.630 -1.328 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.644 -3.518 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.058 -5.621 -2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.774 -5.522 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.977 -3.103 -3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.799 -3.575 -5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.030 -4.845 -4.931 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.626 -5.131 -5.664 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.740 -2.327 -5.040 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.643 -3.834 -4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.388 -2.687 -3.422 1.00 0.00 H new ATOM 843 N GLU A 58 -6.589 -6.642 -0.445 1.00 0.00 N ATOM 844 CA GLU A 58 -7.386 -7.664 0.221 1.00 0.00 C ATOM 845 C GLU A 58 -8.372 -7.033 1.200 1.00 0.00 C ATOM 846 O GLU A 58 -9.586 -7.192 1.066 1.00 0.00 O ATOM 847 CB GLU A 58 -6.478 -8.650 0.960 1.00 0.00 C ATOM 848 CG GLU A 58 -6.038 -9.828 0.108 1.00 0.00 C ATOM 849 CD GLU A 58 -7.113 -10.890 -0.019 1.00 0.00 C ATOM 850 OE1 GLU A 58 -8.129 -10.629 -0.697 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.939 -11.982 0.561 1.00 0.00 O ATOM 0 H GLU A 58 -5.612 -6.897 -0.590 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.950 -8.202 -0.541 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.595 -8.120 1.316 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -7.002 -9.024 1.840 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.766 -9.471 -0.885 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.143 -10.272 0.544 1.00 0.00 H new