USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 465 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 19 SER OG : rot 180:sc= 0.0979 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot -79:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ 149:sc= -0.265 (180deg=-1.57!) USER MOD Single : A 29 GLN : amide:sc= -10.6! C(o=-11!,f=-11!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0709 USER MOD Single : A 37 SER OG : rot 180:sc= 0.004 USER MOD Single : A 38 GLN : amide:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 44 THR OG1 : rot 88:sc= 1.19 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.138 F(o=-0.79,f=-0.14) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -27:sc= 0.588 USER MOD Single : A 64 THR OG1 : rot -79:sc= -1.84! USER MOD Single : A 66 GLN : amide:sc= -1.41 K(o=-1.4,f=-2.5!) USER MOD Single : A 69 CYS SG : rot -37:sc= -3.67! USER MOD ----------------------------------------------------------------- ATOM 184 N ALA A 18 -3.257 18.075 -3.437 1.00 0.00 N ATOM 185 CA ALA A 18 -4.181 18.414 -2.360 1.00 0.00 C ATOM 186 C ALA A 18 -3.429 18.876 -1.116 1.00 0.00 C ATOM 187 O ALA A 18 -2.530 18.190 -0.632 1.00 0.00 O ATOM 188 CB ALA A 18 -5.068 17.221 -2.031 1.00 0.00 C ATOM 0 HA ALA A 18 -4.809 19.238 -2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.753 17.488 -1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.640 16.938 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.447 16.382 -1.717 1.00 0.00 H new ATOM 194 N SER A 19 -3.801 20.047 -0.605 1.00 0.00 N ATOM 195 CA SER A 19 -3.158 20.604 0.578 1.00 0.00 C ATOM 196 C SER A 19 -3.182 19.615 1.740 1.00 0.00 C ATOM 197 O SER A 19 -2.224 19.521 2.507 1.00 0.00 O ATOM 198 CB SER A 19 -3.849 21.905 0.987 1.00 0.00 C ATOM 199 OG SER A 19 -5.166 21.969 0.463 1.00 0.00 O ATOM 0 H SER A 19 -4.545 20.627 -0.993 1.00 0.00 H new ATOM 0 HA SER A 19 -2.117 20.809 0.329 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.883 21.977 2.074 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.270 22.756 0.629 1.00 0.00 H new ATOM 0 HG SER A 19 -5.588 22.809 0.740 1.00 0.00 H new ATOM 205 N HIS A 20 -4.284 18.882 1.865 1.00 0.00 N ATOM 206 CA HIS A 20 -4.434 17.902 2.936 1.00 0.00 C ATOM 207 C HIS A 20 -3.496 16.716 2.737 1.00 0.00 C ATOM 208 O HIS A 20 -3.035 16.110 3.704 1.00 0.00 O ATOM 209 CB HIS A 20 -5.883 17.415 3.008 1.00 0.00 C ATOM 210 CG HIS A 20 -6.733 18.206 3.955 1.00 0.00 C ATOM 211 ND1 HIS A 20 -7.609 17.623 4.846 1.00 0.00 N ATOM 212 CD2 HIS A 20 -6.834 19.542 4.150 1.00 0.00 C ATOM 213 CE1 HIS A 20 -8.213 18.566 5.546 1.00 0.00 C ATOM 214 NE2 HIS A 20 -7.761 19.739 5.143 1.00 0.00 N ATOM 0 H HIS A 20 -5.086 18.948 1.238 1.00 0.00 H new ATOM 0 HA HIS A 20 -4.171 18.389 3.875 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -6.323 17.461 2.012 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.892 16.368 3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.287 20.310 3.623 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.952 18.405 6.317 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.053 20.645 5.510 1.00 0.00 H new ATOM 223 N ILE A 21 -3.206 16.397 1.480 1.00 0.00 N ATOM 224 CA ILE A 21 -2.309 15.292 1.162 1.00 0.00 C ATOM 225 C ILE A 21 -0.851 15.724 1.274 1.00 0.00 C ATOM 226 O ILE A 21 0.009 14.949 1.694 1.00 0.00 O ATOM 227 CB ILE A 21 -2.562 14.741 -0.256 1.00 0.00 C ATOM 228 CG1 ILE A 21 -4.055 14.474 -0.463 1.00 0.00 C ATOM 229 CG2 ILE A 21 -1.753 13.471 -0.488 1.00 0.00 C ATOM 230 CD1 ILE A 21 -4.608 13.394 0.442 1.00 0.00 C ATOM 0 H ILE A 21 -3.578 16.887 0.666 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.513 14.503 1.886 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.240 15.488 -0.982 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.608 15.398 -0.292 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.224 14.188 -1.501 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.944 13.096 -1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.691 13.691 -0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.044 12.716 0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.671 13.259 0.240 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.081 12.458 0.256 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.471 13.686 1.483 1.00 0.00 H new ATOM 242 N LEU A 22 -0.580 16.965 0.880 1.00 0.00 N ATOM 243 CA LEU A 22 0.773 17.508 0.915 1.00 0.00 C ATOM 244 C LEU A 22 1.257 17.734 2.344 1.00 0.00 C ATOM 245 O LEU A 22 2.453 17.651 2.614 1.00 0.00 O ATOM 246 CB LEU A 22 0.836 18.819 0.130 1.00 0.00 C ATOM 247 CG LEU A 22 0.422 18.717 -1.339 1.00 0.00 C ATOM 248 CD1 LEU A 22 0.046 20.086 -1.884 1.00 0.00 C ATOM 249 CD2 LEU A 22 1.540 18.102 -2.165 1.00 0.00 C ATOM 0 H LEU A 22 -1.284 17.616 0.531 1.00 0.00 H new ATOM 0 HA LEU A 22 1.433 16.774 0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.195 19.550 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.854 19.205 0.178 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.452 18.069 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.246 19.994 -2.930 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.787 20.490 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.901 20.757 -1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.229 18.037 -3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.432 18.724 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.762 17.103 -1.790 1.00 0.00 H new ATOM 261 N THR A 23 0.334 18.015 3.259 1.00 0.00 N ATOM 262 CA THR A 23 0.704 18.242 4.653 1.00 0.00 C ATOM 263 C THR A 23 1.199 16.943 5.278 1.00 0.00 C ATOM 264 O THR A 23 2.281 16.887 5.860 1.00 0.00 O ATOM 265 CB THR A 23 -0.492 18.782 5.442 1.00 0.00 C ATOM 266 OG1 THR A 23 -1.699 18.584 4.730 1.00 0.00 O ATOM 267 CG2 THR A 23 -0.383 20.260 5.755 1.00 0.00 C ATOM 0 H THR A 23 -0.664 18.091 3.064 1.00 0.00 H new ATOM 0 HA THR A 23 1.505 18.981 4.686 1.00 0.00 H new ATOM 0 HB THR A 23 -0.492 18.224 6.379 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.784 19.268 4.034 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.262 20.579 6.315 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.512 20.441 6.350 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.321 20.825 4.825 1.00 0.00 H new ATOM 275 N ALA A 24 0.397 15.898 5.139 1.00 0.00 N ATOM 276 CA ALA A 24 0.734 14.594 5.661 1.00 0.00 C ATOM 277 C ALA A 24 1.847 13.958 4.843 1.00 0.00 C ATOM 278 O ALA A 24 2.636 13.182 5.371 1.00 0.00 O ATOM 279 CB ALA A 24 -0.494 13.698 5.677 1.00 0.00 C ATOM 0 H ALA A 24 -0.503 15.936 4.661 1.00 0.00 H new ATOM 0 HA ALA A 24 1.090 14.715 6.684 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.225 12.719 6.073 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.263 14.145 6.307 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.876 13.587 4.662 1.00 0.00 H new ATOM 285 N LEU A 25 1.922 14.288 3.553 1.00 0.00 N ATOM 286 CA LEU A 25 2.944 13.739 2.699 1.00 0.00 C ATOM 287 C LEU A 25 4.282 14.393 2.989 1.00 0.00 C ATOM 288 O LEU A 25 5.282 13.710 3.203 1.00 0.00 O ATOM 289 CB LEU A 25 2.550 13.918 1.235 1.00 0.00 C ATOM 290 CG LEU A 25 3.643 13.561 0.248 1.00 0.00 C ATOM 291 CD1 LEU A 25 3.847 12.050 0.188 1.00 0.00 C ATOM 292 CD2 LEU A 25 3.324 14.120 -1.129 1.00 0.00 C ATOM 0 H LEU A 25 1.282 14.933 3.089 1.00 0.00 H new ATOM 0 HA LEU A 25 3.042 12.672 2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.675 13.302 1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.256 14.955 1.074 1.00 0.00 H new ATOM 0 HG LEU A 25 4.574 14.013 0.591 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.636 11.818 -0.527 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.130 11.682 1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.920 11.570 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.121 13.853 -1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.381 13.703 -1.481 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.242 15.205 -1.071 1.00 0.00 H new ATOM 304 N ARG A 26 4.289 15.718 3.015 1.00 0.00 N ATOM 305 CA ARG A 26 5.492 16.461 3.302 1.00 0.00 C ATOM 306 C ARG A 26 6.035 16.077 4.682 1.00 0.00 C ATOM 307 O ARG A 26 7.177 16.392 5.014 1.00 0.00 O ATOM 308 CB ARG A 26 5.214 17.969 3.246 1.00 0.00 C ATOM 309 CG ARG A 26 4.440 18.502 4.441 1.00 0.00 C ATOM 310 CD ARG A 26 4.107 19.975 4.275 1.00 0.00 C ATOM 311 NE ARG A 26 3.963 20.653 5.561 1.00 0.00 N ATOM 312 CZ ARG A 26 4.989 21.108 6.278 1.00 0.00 C ATOM 313 NH1 ARG A 26 6.233 20.961 5.839 1.00 0.00 N ATOM 314 NH2 ARG A 26 4.768 21.709 7.438 1.00 0.00 N ATOM 0 H ARG A 26 3.467 16.296 2.839 1.00 0.00 H new ATOM 0 HA ARG A 26 6.240 16.215 2.548 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.163 18.500 3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.656 18.191 2.337 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.520 17.931 4.564 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.027 18.360 5.349 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.892 20.461 3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.182 20.076 3.707 1.00 0.00 H new ATOM 0 HE ARG A 26 3.022 20.786 5.931 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.408 20.497 4.947 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.014 21.312 6.393 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.814 21.822 7.780 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.552 22.058 7.989 1.00 0.00 H new ATOM 328 N GLU A 27 5.197 15.430 5.505 1.00 0.00 N ATOM 329 CA GLU A 27 5.602 15.055 6.854 1.00 0.00 C ATOM 330 C GLU A 27 5.389 13.571 7.189 1.00 0.00 C ATOM 331 O GLU A 27 6.359 12.817 7.283 1.00 0.00 O ATOM 332 CB GLU A 27 4.861 15.921 7.875 1.00 0.00 C ATOM 333 CG GLU A 27 5.537 15.964 9.237 1.00 0.00 C ATOM 334 CD GLU A 27 5.771 17.380 9.729 1.00 0.00 C ATOM 335 OE1 GLU A 27 5.932 18.283 8.882 1.00 0.00 O ATOM 336 OE2 GLU A 27 5.794 17.584 10.961 1.00 0.00 O ATOM 0 H GLU A 27 4.245 15.161 5.257 1.00 0.00 H new ATOM 0 HA GLU A 27 6.678 15.226 6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.778 16.936 7.487 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.846 15.541 7.993 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.922 15.429 9.961 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.491 15.441 9.181 1.00 0.00 H new ATOM 343 N LYS A 28 4.133 13.153 7.435 1.00 0.00 N ATOM 344 CA LYS A 28 3.881 11.755 7.831 1.00 0.00 C ATOM 345 C LYS A 28 2.768 11.049 7.045 1.00 0.00 C ATOM 346 O LYS A 28 1.739 10.685 7.616 1.00 0.00 O ATOM 347 CB LYS A 28 3.562 11.697 9.325 1.00 0.00 C ATOM 348 CG LYS A 28 4.792 11.517 10.201 1.00 0.00 C ATOM 349 CD LYS A 28 5.143 10.047 10.372 1.00 0.00 C ATOM 350 CE LYS A 28 6.164 9.594 9.341 1.00 0.00 C ATOM 351 NZ LYS A 28 7.340 10.506 9.285 1.00 0.00 N ATOM 0 H LYS A 28 3.302 13.741 7.370 1.00 0.00 H new ATOM 0 HA LYS A 28 4.798 11.214 7.595 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.050 12.615 9.615 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.871 10.875 9.509 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.636 12.045 9.758 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.613 11.966 11.178 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.538 9.880 11.374 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.240 9.443 10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.499 8.585 9.581 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.693 9.549 8.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.188 9.964 9.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.170 11.248 8.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.484 10.944 10.217 1.00 0.00 H new ATOM 365 N GLN A 29 2.983 10.819 5.760 1.00 0.00 N ATOM 366 CA GLN A 29 2.000 10.112 4.936 1.00 0.00 C ATOM 367 C GLN A 29 2.290 8.618 4.932 1.00 0.00 C ATOM 368 O GLN A 29 3.392 8.226 4.563 1.00 0.00 O ATOM 369 CB GLN A 29 2.053 10.619 3.501 1.00 0.00 C ATOM 370 CG GLN A 29 3.418 10.424 2.851 1.00 0.00 C ATOM 371 CD GLN A 29 3.355 9.568 1.604 1.00 0.00 C ATOM 372 OE1 GLN A 29 2.296 9.421 0.994 1.00 0.00 O ATOM 373 NE2 GLN A 29 4.491 9.000 1.213 1.00 0.00 N ATOM 0 H GLN A 29 3.824 11.108 5.261 1.00 0.00 H new ATOM 0 HA GLN A 29 1.012 10.295 5.358 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.298 10.101 2.910 1.00 0.00 H new ATOM 0 HB3 GLN A 29 1.797 11.679 3.486 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.837 11.398 2.597 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.095 9.962 3.570 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.346 9.149 1.749 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.508 8.415 0.377 1.00 0.00 H new ATOM 382 N ALA A 30 1.347 7.773 5.359 1.00 0.00 N ATOM 383 CA ALA A 30 1.597 6.343 5.383 1.00 0.00 C ATOM 384 C ALA A 30 1.056 5.644 4.135 1.00 0.00 C ATOM 385 O ALA A 30 -0.066 5.139 4.129 1.00 0.00 O ATOM 386 CB ALA A 30 0.999 5.721 6.633 1.00 0.00 C ATOM 0 H ALA A 30 0.423 8.054 5.686 1.00 0.00 H new ATOM 0 HA ALA A 30 2.678 6.204 5.394 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.195 4.649 6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.449 6.174 7.516 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.077 5.893 6.646 1.00 0.00 H new ATOM 392 N PRO A 31 1.883 5.552 3.082 1.00 0.00 N ATOM 393 CA PRO A 31 1.572 4.868 1.838 1.00 0.00 C ATOM 394 C PRO A 31 1.940 3.405 1.997 1.00 0.00 C ATOM 395 O PRO A 31 2.326 2.733 1.042 1.00 0.00 O ATOM 396 CB PRO A 31 2.469 5.544 0.798 1.00 0.00 C ATOM 397 CG PRO A 31 3.399 6.420 1.572 1.00 0.00 C ATOM 398 CD PRO A 31 3.255 6.049 3.023 1.00 0.00 C ATOM 0 HA PRO A 31 0.521 4.921 1.554 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.020 4.805 0.217 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.878 6.128 0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.427 6.279 1.239 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.155 7.471 1.418 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.976 5.288 3.322 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.406 6.906 3.679 1.00 0.00 H new ATOM 406 N GLU A 32 1.755 2.910 3.216 1.00 0.00 N ATOM 407 CA GLU A 32 2.000 1.518 3.519 1.00 0.00 C ATOM 408 C GLU A 32 0.671 0.817 3.733 1.00 0.00 C ATOM 409 O GLU A 32 0.219 0.017 2.913 1.00 0.00 O ATOM 410 CB GLU A 32 2.895 1.367 4.757 1.00 0.00 C ATOM 411 CG GLU A 32 2.945 2.604 5.643 1.00 0.00 C ATOM 412 CD GLU A 32 3.372 2.284 7.063 1.00 0.00 C ATOM 413 OE1 GLU A 32 4.594 2.182 7.305 1.00 0.00 O ATOM 414 OE2 GLU A 32 2.487 2.135 7.929 1.00 0.00 O ATOM 0 H GLU A 32 1.434 3.463 4.011 1.00 0.00 H new ATOM 0 HA GLU A 32 2.525 1.060 2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.539 0.524 5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.907 1.124 4.433 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.638 3.327 5.213 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.962 3.075 5.660 1.00 0.00 H new ATOM 421 N LEU A 33 0.047 1.164 4.854 1.00 0.00 N ATOM 422 CA LEU A 33 -1.246 0.628 5.228 1.00 0.00 C ATOM 423 C LEU A 33 -2.265 1.753 5.406 1.00 0.00 C ATOM 424 O LEU A 33 -3.472 1.520 5.330 1.00 0.00 O ATOM 425 CB LEU A 33 -1.130 -0.182 6.522 1.00 0.00 C ATOM 426 CG LEU A 33 -0.281 -1.450 6.418 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.034 -2.040 7.797 1.00 0.00 C ATOM 428 CD2 LEU A 33 -0.954 -2.470 5.512 1.00 0.00 C ATOM 0 H LEU A 33 0.430 1.828 5.527 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.589 -0.028 4.428 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.707 0.458 7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.132 -0.460 6.850 1.00 0.00 H new ATOM 0 HG LEU A 33 0.682 -1.185 5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.572 -2.942 7.704 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.491 -1.312 8.415 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.988 -2.290 8.262 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.336 -3.365 5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.930 -2.731 5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.079 -2.045 4.516 1.00 0.00 H new ATOM 440 N SER A 34 -1.779 2.974 5.666 1.00 0.00 N ATOM 441 CA SER A 34 -2.664 4.107 5.876 1.00 0.00 C ATOM 442 C SER A 34 -3.300 4.575 4.576 1.00 0.00 C ATOM 443 O SER A 34 -4.452 5.014 4.580 1.00 0.00 O ATOM 444 CB SER A 34 -1.914 5.262 6.538 1.00 0.00 C ATOM 445 OG SER A 34 -2.811 6.155 7.171 1.00 0.00 O ATOM 0 H SER A 34 -0.785 3.193 5.734 1.00 0.00 H new ATOM 0 HA SER A 34 -3.463 3.775 6.539 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.209 4.869 7.271 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.330 5.798 5.789 1.00 0.00 H new ATOM 0 HG SER A 34 -2.307 6.884 7.588 1.00 0.00 H new ATOM 451 N LEU A 35 -2.574 4.495 3.459 1.00 0.00 N ATOM 452 CA LEU A 35 -3.142 4.937 2.190 1.00 0.00 C ATOM 453 C LEU A 35 -4.118 3.895 1.658 1.00 0.00 C ATOM 454 O LEU A 35 -4.164 2.771 2.157 1.00 0.00 O ATOM 455 CB LEU A 35 -2.039 5.210 1.163 1.00 0.00 C ATOM 456 CG LEU A 35 -1.302 6.547 1.326 1.00 0.00 C ATOM 457 CD1 LEU A 35 -0.498 6.866 0.076 1.00 0.00 C ATOM 458 CD2 LEU A 35 -2.275 7.677 1.633 1.00 0.00 C ATOM 0 H LEU A 35 -1.620 4.139 3.408 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.682 5.868 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.308 4.403 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.478 5.176 0.166 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.617 6.453 2.169 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.018 7.817 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.234 6.077 -0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.169 6.933 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.724 8.611 1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.991 7.772 0.817 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.807 7.458 2.559 1.00 0.00 H new ATOM 470 N SER A 36 -4.903 4.265 0.650 1.00 0.00 N ATOM 471 CA SER A 36 -5.871 3.365 0.071 1.00 0.00 C ATOM 472 C SER A 36 -5.460 2.993 -1.347 1.00 0.00 C ATOM 473 O SER A 36 -4.291 3.099 -1.717 1.00 0.00 O ATOM 474 CB SER A 36 -7.260 4.011 0.078 1.00 0.00 C ATOM 475 OG SER A 36 -7.400 4.929 -0.991 1.00 0.00 O ATOM 0 H SER A 36 -4.880 5.190 0.221 1.00 0.00 H new ATOM 0 HA SER A 36 -5.910 2.454 0.669 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.025 3.238 0.000 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.421 4.524 1.026 1.00 0.00 H new ATOM 0 HG SER A 36 -8.295 5.326 -0.966 1.00 0.00 H new ATOM 481 N SER A 37 -6.426 2.545 -2.125 1.00 0.00 N ATOM 482 CA SER A 37 -6.181 2.134 -3.502 1.00 0.00 C ATOM 483 C SER A 37 -5.644 3.281 -4.361 1.00 0.00 C ATOM 484 O SER A 37 -4.575 3.161 -4.959 1.00 0.00 O ATOM 485 CB SER A 37 -7.467 1.586 -4.122 1.00 0.00 C ATOM 486 OG SER A 37 -8.174 0.777 -3.197 1.00 0.00 O ATOM 0 H SER A 37 -7.397 2.454 -1.827 1.00 0.00 H new ATOM 0 HA SER A 37 -5.419 1.355 -3.476 1.00 0.00 H new ATOM 0 HB2 SER A 37 -8.100 2.413 -4.445 1.00 0.00 H new ATOM 0 HB3 SER A 37 -7.226 1.003 -5.011 1.00 0.00 H new ATOM 0 HG SER A 37 -8.993 0.440 -3.616 1.00 0.00 H new ATOM 492 N GLN A 38 -6.393 4.378 -4.443 1.00 0.00 N ATOM 493 CA GLN A 38 -5.986 5.522 -5.259 1.00 0.00 C ATOM 494 C GLN A 38 -4.903 6.363 -4.591 1.00 0.00 C ATOM 495 O GLN A 38 -4.072 6.963 -5.272 1.00 0.00 O ATOM 496 CB GLN A 38 -7.193 6.408 -5.565 1.00 0.00 C ATOM 497 CG GLN A 38 -8.031 5.917 -6.733 1.00 0.00 C ATOM 498 CD GLN A 38 -8.544 7.051 -7.599 1.00 0.00 C ATOM 499 OE1 GLN A 38 -8.548 6.958 -8.827 1.00 0.00 O ATOM 500 NE2 GLN A 38 -8.983 8.131 -6.962 1.00 0.00 N ATOM 0 H GLN A 38 -7.281 4.500 -3.957 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.571 5.117 -6.182 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.823 6.468 -4.677 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.846 7.419 -5.778 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.435 5.239 -7.344 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.877 5.343 -6.353 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.962 8.166 -5.943 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.341 8.925 -7.492 1.00 0.00 H new ATOM 509 N ASP A 39 -4.912 6.419 -3.265 1.00 0.00 N ATOM 510 CA ASP A 39 -3.923 7.208 -2.538 1.00 0.00 C ATOM 511 C ASP A 39 -2.522 6.644 -2.745 1.00 0.00 C ATOM 512 O ASP A 39 -1.605 7.356 -3.157 1.00 0.00 O ATOM 513 CB ASP A 39 -4.263 7.239 -1.048 1.00 0.00 C ATOM 514 CG ASP A 39 -4.380 8.652 -0.510 1.00 0.00 C ATOM 515 OD1 ASP A 39 -3.595 9.521 -0.948 1.00 0.00 O ATOM 516 OD2 ASP A 39 -5.253 8.891 0.349 1.00 0.00 O ATOM 0 H ASP A 39 -5.586 5.932 -2.674 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.945 8.226 -2.927 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.202 6.711 -0.882 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.493 6.704 -0.491 1.00 0.00 H new ATOM 521 N LEU A 40 -2.371 5.357 -2.468 1.00 0.00 N ATOM 522 CA LEU A 40 -1.088 4.686 -2.629 1.00 0.00 C ATOM 523 C LEU A 40 -0.754 4.524 -4.109 1.00 0.00 C ATOM 524 O LEU A 40 0.416 4.507 -4.492 1.00 0.00 O ATOM 525 CB LEU A 40 -1.114 3.320 -1.935 1.00 0.00 C ATOM 526 CG LEU A 40 -0.046 3.115 -0.858 1.00 0.00 C ATOM 527 CD1 LEU A 40 -0.382 1.904 -0.001 1.00 0.00 C ATOM 528 CD2 LEU A 40 1.327 2.958 -1.495 1.00 0.00 C ATOM 0 H LEU A 40 -3.122 4.755 -2.130 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.314 5.298 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.095 3.179 -1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.998 2.544 -2.691 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.027 3.995 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.387 1.772 0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.347 2.056 0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.427 1.015 -0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.075 2.813 -0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.323 2.094 -2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.567 3.854 -2.067 1.00 0.00 H new ATOM 540 N GLU A 41 -1.789 4.399 -4.940 1.00 0.00 N ATOM 541 CA GLU A 41 -1.599 4.233 -6.377 1.00 0.00 C ATOM 542 C GLU A 41 -1.125 5.529 -7.029 1.00 0.00 C ATOM 543 O GLU A 41 -0.066 5.561 -7.655 1.00 0.00 O ATOM 544 CB GLU A 41 -2.903 3.765 -7.035 1.00 0.00 C ATOM 545 CG GLU A 41 -2.823 3.661 -8.550 1.00 0.00 C ATOM 546 CD GLU A 41 -4.182 3.484 -9.196 1.00 0.00 C ATOM 547 OE1 GLU A 41 -4.888 2.516 -8.839 1.00 0.00 O ATOM 548 OE2 GLU A 41 -4.544 4.313 -10.058 1.00 0.00 O ATOM 0 H GLU A 41 -2.764 4.410 -4.642 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.828 3.476 -6.525 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.176 2.792 -6.627 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.702 4.457 -6.769 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.350 4.559 -8.947 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.185 2.819 -8.819 1.00 0.00 H new ATOM 555 N LEU A 42 -1.908 6.597 -6.884 1.00 0.00 N ATOM 556 CA LEU A 42 -1.550 7.885 -7.470 1.00 0.00 C ATOM 557 C LEU A 42 -0.164 8.318 -7.009 1.00 0.00 C ATOM 558 O LEU A 42 0.600 8.908 -7.773 1.00 0.00 O ATOM 559 CB LEU A 42 -2.592 8.951 -7.113 1.00 0.00 C ATOM 560 CG LEU A 42 -2.500 9.522 -5.695 1.00 0.00 C ATOM 561 CD1 LEU A 42 -1.583 10.734 -5.665 1.00 0.00 C ATOM 562 CD2 LEU A 42 -3.885 9.891 -5.181 1.00 0.00 C ATOM 0 H LEU A 42 -2.788 6.595 -6.369 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.532 7.772 -8.554 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.501 9.773 -7.823 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.585 8.522 -7.248 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.080 8.757 -5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.531 11.125 -4.649 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.585 10.444 -5.994 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.975 11.503 -6.330 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -3.803 10.295 -4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.329 10.640 -5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.516 9.002 -5.165 1.00 0.00 H new ATOM 574 N VAL A 43 0.162 8.004 -5.760 1.00 0.00 N ATOM 575 CA VAL A 43 1.465 8.346 -5.206 1.00 0.00 C ATOM 576 C VAL A 43 2.559 7.485 -5.840 1.00 0.00 C ATOM 577 O VAL A 43 3.684 7.940 -6.044 1.00 0.00 O ATOM 578 CB VAL A 43 1.486 8.177 -3.671 1.00 0.00 C ATOM 579 CG1 VAL A 43 2.882 8.412 -3.112 1.00 0.00 C ATOM 580 CG2 VAL A 43 0.484 9.121 -3.022 1.00 0.00 C ATOM 0 H VAL A 43 -0.457 7.514 -5.114 1.00 0.00 H new ATOM 0 HA VAL A 43 1.657 9.394 -5.436 1.00 0.00 H new ATOM 0 HB VAL A 43 1.201 7.151 -3.439 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.866 8.286 -2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.575 7.694 -3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.206 9.424 -3.355 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.510 8.991 -1.940 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.741 10.151 -3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.517 8.898 -3.391 1.00 0.00 H new ATOM 590 N THR A 44 2.211 6.239 -6.155 1.00 0.00 N ATOM 591 CA THR A 44 3.155 5.310 -6.775 1.00 0.00 C ATOM 592 C THR A 44 3.585 5.802 -8.161 1.00 0.00 C ATOM 593 O THR A 44 4.630 5.403 -8.674 1.00 0.00 O ATOM 594 CB THR A 44 2.536 3.913 -6.883 1.00 0.00 C ATOM 595 OG1 THR A 44 2.291 3.373 -5.597 1.00 0.00 O ATOM 596 CG2 THR A 44 3.402 2.923 -7.634 1.00 0.00 C ATOM 0 H THR A 44 1.283 5.849 -5.991 1.00 0.00 H new ATOM 0 HA THR A 44 4.040 5.259 -6.141 1.00 0.00 H new ATOM 0 HB THR A 44 1.610 4.055 -7.440 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.405 3.655 -5.287 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.901 1.956 -7.671 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.570 3.284 -8.649 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.359 2.816 -7.123 1.00 0.00 H new ATOM 604 N LYS A 45 2.778 6.677 -8.754 1.00 0.00 N ATOM 605 CA LYS A 45 3.069 7.237 -10.062 1.00 0.00 C ATOM 606 C LYS A 45 3.652 8.630 -9.897 1.00 0.00 C ATOM 607 O LYS A 45 4.124 9.242 -10.854 1.00 0.00 O ATOM 608 CB LYS A 45 1.801 7.294 -10.917 1.00 0.00 C ATOM 609 CG LYS A 45 1.496 5.993 -11.642 1.00 0.00 C ATOM 610 CD LYS A 45 0.861 4.972 -10.712 1.00 0.00 C ATOM 611 CE LYS A 45 1.384 3.571 -10.982 1.00 0.00 C ATOM 612 NZ LYS A 45 0.723 2.949 -12.162 1.00 0.00 N ATOM 0 H LYS A 45 1.909 7.014 -8.340 1.00 0.00 H new ATOM 0 HA LYS A 45 3.793 6.599 -10.568 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.955 7.552 -10.280 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.903 8.094 -11.651 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.826 6.190 -12.479 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.416 5.584 -12.059 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.066 5.245 -9.677 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.222 4.988 -10.838 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.460 3.611 -11.148 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.220 2.947 -10.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.108 1.995 -12.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.301 2.887 -11.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.900 3.531 -13.006 1.00 0.00 H new ATOM 626 N GLU A 46 3.650 9.102 -8.655 1.00 0.00 N ATOM 627 CA GLU A 46 4.215 10.391 -8.330 1.00 0.00 C ATOM 628 C GLU A 46 5.534 10.159 -7.619 1.00 0.00 C ATOM 629 O GLU A 46 5.634 10.274 -6.401 1.00 0.00 O ATOM 630 CB GLU A 46 3.261 11.194 -7.444 1.00 0.00 C ATOM 631 CG GLU A 46 2.445 12.226 -8.207 1.00 0.00 C ATOM 632 CD GLU A 46 2.168 13.472 -7.388 1.00 0.00 C ATOM 633 OE1 GLU A 46 2.201 13.382 -6.143 1.00 0.00 O ATOM 634 OE2 GLU A 46 1.918 14.536 -7.991 1.00 0.00 O ATOM 0 H GLU A 46 3.259 8.601 -7.857 1.00 0.00 H new ATOM 0 HA GLU A 46 4.375 10.967 -9.241 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.582 10.507 -6.940 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.837 11.699 -6.669 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.977 12.504 -9.117 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.499 11.780 -8.515 1.00 0.00 H new ATOM 641 N ASP A 47 6.527 9.779 -8.400 1.00 0.00 N ATOM 642 CA ASP A 47 7.851 9.463 -7.875 1.00 0.00 C ATOM 643 C ASP A 47 8.456 10.634 -7.103 1.00 0.00 C ATOM 644 O ASP A 47 7.936 11.749 -7.124 1.00 0.00 O ATOM 645 CB ASP A 47 8.786 9.055 -9.017 1.00 0.00 C ATOM 646 CG ASP A 47 8.957 7.552 -9.117 1.00 0.00 C ATOM 647 OD1 ASP A 47 7.964 6.861 -9.422 1.00 0.00 O ATOM 648 OD2 ASP A 47 10.085 7.068 -8.888 1.00 0.00 O ATOM 0 H ASP A 47 6.445 9.680 -9.412 1.00 0.00 H new ATOM 0 HA ASP A 47 7.736 8.632 -7.179 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.392 9.436 -9.959 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.761 9.519 -8.868 1.00 0.00 H new ATOM 653 N PRO A 48 9.558 10.365 -6.377 1.00 0.00 N ATOM 654 CA PRO A 48 10.242 11.362 -5.544 1.00 0.00 C ATOM 655 C PRO A 48 10.448 12.715 -6.219 1.00 0.00 C ATOM 656 O PRO A 48 10.615 13.716 -5.538 1.00 0.00 O ATOM 657 CB PRO A 48 11.589 10.702 -5.264 1.00 0.00 C ATOM 658 CG PRO A 48 11.295 9.244 -5.266 1.00 0.00 C ATOM 659 CD PRO A 48 10.205 9.040 -6.283 1.00 0.00 C ATOM 0 HA PRO A 48 9.651 11.603 -4.660 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.324 10.960 -6.027 1.00 0.00 H new ATOM 0 HB3 PRO A 48 11.997 11.024 -4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.183 8.668 -5.525 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.975 8.910 -4.279 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.609 8.723 -7.244 1.00 0.00 H new ATOM 0 HD3 PRO A 48 9.500 8.272 -5.965 1.00 0.00 H new ATOM 667 N LYS A 49 10.464 12.754 -7.542 1.00 0.00 N ATOM 668 CA LYS A 49 10.677 14.014 -8.253 1.00 0.00 C ATOM 669 C LYS A 49 9.584 15.042 -7.936 1.00 0.00 C ATOM 670 O LYS A 49 9.865 16.166 -7.483 1.00 0.00 O ATOM 671 CB LYS A 49 10.730 13.764 -9.762 1.00 0.00 C ATOM 672 CG LYS A 49 11.139 14.985 -10.568 1.00 0.00 C ATOM 673 CD LYS A 49 11.161 14.686 -12.058 1.00 0.00 C ATOM 674 CE LYS A 49 12.356 13.828 -12.437 1.00 0.00 C ATOM 675 NZ LYS A 49 12.475 13.660 -13.912 1.00 0.00 N ATOM 0 H LYS A 49 10.334 11.940 -8.143 1.00 0.00 H new ATOM 0 HA LYS A 49 11.629 14.424 -7.914 1.00 0.00 H new ATOM 0 HB2 LYS A 49 11.432 12.955 -9.963 1.00 0.00 H new ATOM 0 HB3 LYS A 49 9.750 13.427 -10.100 1.00 0.00 H new ATOM 0 HG2 LYS A 49 10.445 15.802 -10.370 1.00 0.00 H new ATOM 0 HG3 LYS A 49 12.126 15.320 -10.248 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.241 14.175 -12.341 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.191 15.621 -12.617 1.00 0.00 H new ATOM 0 HE2 LYS A 49 13.267 14.283 -12.049 1.00 0.00 H new ATOM 0 HE3 LYS A 49 12.264 12.849 -11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 13.303 13.068 -14.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 11.617 13.202 -14.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 12.589 14.592 -14.359 1.00 0.00 H new ATOM 689 N ALA A 50 8.329 14.639 -8.101 1.00 0.00 N ATOM 690 CA ALA A 50 7.217 15.517 -7.786 1.00 0.00 C ATOM 691 C ALA A 50 6.968 15.490 -6.297 1.00 0.00 C ATOM 692 O ALA A 50 6.764 16.524 -5.660 1.00 0.00 O ATOM 693 CB ALA A 50 5.969 15.113 -8.556 1.00 0.00 C ATOM 0 H ALA A 50 8.061 13.718 -8.448 1.00 0.00 H new ATOM 0 HA ALA A 50 7.468 16.534 -8.087 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.151 15.787 -8.302 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.167 15.170 -9.626 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.693 14.092 -8.292 1.00 0.00 H new ATOM 699 N LEU A 51 7.032 14.292 -5.742 1.00 0.00 N ATOM 700 CA LEU A 51 6.858 14.108 -4.323 1.00 0.00 C ATOM 701 C LEU A 51 7.901 14.933 -3.594 1.00 0.00 C ATOM 702 O LEU A 51 7.612 15.551 -2.575 1.00 0.00 O ATOM 703 CB LEU A 51 7.000 12.630 -3.957 1.00 0.00 C ATOM 704 CG LEU A 51 5.713 11.815 -4.057 1.00 0.00 C ATOM 705 CD1 LEU A 51 5.971 10.361 -3.696 1.00 0.00 C ATOM 706 CD2 LEU A 51 4.640 12.409 -3.161 1.00 0.00 C ATOM 0 H LEU A 51 7.205 13.431 -6.261 1.00 0.00 H new ATOM 0 HA LEU A 51 5.860 14.434 -4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.749 12.180 -4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.380 12.558 -2.938 1.00 0.00 H new ATOM 0 HG LEU A 51 5.360 11.851 -5.087 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.042 9.797 -3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.708 9.942 -4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.348 10.301 -2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.729 11.817 -3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.985 12.403 -2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.436 13.434 -3.469 1.00 0.00 H new ATOM 718 N ALA A 52 9.115 14.968 -4.153 1.00 0.00 N ATOM 719 CA ALA A 52 10.206 15.740 -3.565 1.00 0.00 C ATOM 720 C ALA A 52 9.674 17.064 -3.081 1.00 0.00 C ATOM 721 O ALA A 52 9.692 17.351 -1.888 1.00 0.00 O ATOM 722 CB ALA A 52 11.328 15.959 -4.569 1.00 0.00 C ATOM 0 H ALA A 52 9.363 14.471 -5.009 1.00 0.00 H new ATOM 0 HA ALA A 52 10.617 15.180 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.126 16.537 -4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.720 14.995 -4.893 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.943 16.503 -5.432 1.00 0.00 H new ATOM 728 N VAL A 53 9.175 17.862 -4.014 1.00 0.00 N ATOM 729 CA VAL A 53 8.612 19.145 -3.634 1.00 0.00 C ATOM 730 C VAL A 53 7.570 18.923 -2.536 1.00 0.00 C ATOM 731 O VAL A 53 7.721 19.425 -1.421 1.00 0.00 O ATOM 732 CB VAL A 53 7.968 19.879 -4.826 1.00 0.00 C ATOM 733 CG1 VAL A 53 7.627 21.312 -4.451 1.00 0.00 C ATOM 734 CG2 VAL A 53 8.888 19.840 -6.036 1.00 0.00 C ATOM 0 H VAL A 53 9.149 17.651 -5.012 1.00 0.00 H new ATOM 0 HA VAL A 53 9.424 19.776 -3.271 1.00 0.00 H new ATOM 0 HB VAL A 53 7.041 19.368 -5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.173 21.814 -5.306 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.926 21.313 -3.616 1.00 0.00 H new ATOM 0 HG13 VAL A 53 8.536 21.839 -4.162 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.417 20.363 -6.868 1.00 0.00 H new ATOM 0 HG22 VAL A 53 9.833 20.325 -5.791 1.00 0.00 H new ATOM 0 HG23 VAL A 53 9.075 18.804 -6.318 1.00 0.00 H new ATOM 744 N ALA A 54 6.510 18.165 -2.849 1.00 0.00 N ATOM 745 CA ALA A 54 5.444 17.874 -1.880 1.00 0.00 C ATOM 746 C ALA A 54 5.993 17.461 -0.519 1.00 0.00 C ATOM 747 O ALA A 54 5.277 17.504 0.478 1.00 0.00 O ATOM 748 CB ALA A 54 4.522 16.795 -2.427 1.00 0.00 C ATOM 0 H ALA A 54 6.368 17.742 -3.766 1.00 0.00 H new ATOM 0 HA ALA A 54 4.880 18.795 -1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.736 16.586 -1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.074 17.138 -3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 54 5.095 15.886 -2.612 1.00 0.00 H new ATOM 754 N LEU A 55 7.263 17.100 -0.472 1.00 0.00 N ATOM 755 CA LEU A 55 7.884 16.738 0.770 1.00 0.00 C ATOM 756 C LEU A 55 9.296 17.259 0.793 1.00 0.00 C ATOM 757 O LEU A 55 10.208 16.528 1.140 1.00 0.00 O ATOM 758 CB LEU A 55 7.862 15.225 1.009 1.00 0.00 C ATOM 759 CG LEU A 55 7.925 14.375 -0.234 1.00 0.00 C ATOM 760 CD1 LEU A 55 8.715 13.101 0.019 1.00 0.00 C ATOM 761 CD2 LEU A 55 6.526 14.054 -0.734 1.00 0.00 C ATOM 0 H LEU A 55 7.877 17.053 -1.285 1.00 0.00 H new ATOM 0 HA LEU A 55 7.312 17.192 1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 55 8.703 14.963 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.953 14.973 1.555 1.00 0.00 H new ATOM 0 HG LEU A 55 8.442 14.942 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 55 8.746 12.505 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 55 9.731 13.357 0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 55 8.235 12.527 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.593 13.440 -1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.980 13.511 0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.001 14.981 -0.966 1.00 0.00 H new ATOM 773 N ASN A 56 9.499 18.494 0.318 1.00 0.00 N ATOM 774 CA ASN A 56 10.835 19.061 0.220 1.00 0.00 C ATOM 775 C ASN A 56 11.748 18.604 1.350 1.00 0.00 C ATOM 776 O ASN A 56 11.896 19.253 2.386 1.00 0.00 O ATOM 777 CB ASN A 56 10.755 20.590 0.201 1.00 0.00 C ATOM 778 CG ASN A 56 11.461 21.192 -0.997 1.00 0.00 C ATOM 779 OD1 ASN A 56 10.703 21.474 -2.050 1.00 0.00 O flip ATOM 780 ND2 ASN A 56 12.673 21.401 -0.977 1.00 0.00 N flip ATOM 0 H ASN A 56 8.753 19.112 -0.002 1.00 0.00 H new ATOM 0 HA ASN A 56 11.269 18.700 -0.712 1.00 0.00 H new ATOM 0 HB2 ASN A 56 9.709 20.896 0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 56 11.197 20.985 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 56 13.217 21.169 -0.146 1.00 0.00 H new ATOM 0 HD22 ASN A 56 13.134 21.807 -1.791 1.00 0.00 H new ATOM 787 N TRP A 57 12.383 17.489 1.064 1.00 0.00 N ATOM 788 CA TRP A 57 13.357 16.851 1.939 1.00 0.00 C ATOM 789 C TRP A 57 14.483 16.353 1.062 1.00 0.00 C ATOM 790 O TRP A 57 14.502 16.631 -0.138 1.00 0.00 O ATOM 791 CB TRP A 57 12.820 15.644 2.716 1.00 0.00 C ATOM 792 CG TRP A 57 11.377 15.631 3.075 1.00 0.00 C ATOM 793 CD1 TRP A 57 10.563 16.669 3.411 1.00 0.00 C ATOM 794 CD2 TRP A 57 10.591 14.456 3.159 1.00 0.00 C ATOM 795 NE1 TRP A 57 9.280 16.195 3.635 1.00 0.00 N ATOM 796 CE2 TRP A 57 9.291 14.831 3.512 1.00 0.00 C ATOM 797 CE3 TRP A 57 10.879 13.113 2.951 1.00 0.00 C ATOM 798 CZ2 TRP A 57 8.269 13.899 3.663 1.00 0.00 C ATOM 799 CZ3 TRP A 57 9.872 12.187 3.101 1.00 0.00 C ATOM 800 CH2 TRP A 57 8.580 12.584 3.455 1.00 0.00 C ATOM 0 H TRP A 57 12.235 16.982 0.192 1.00 0.00 H new ATOM 0 HA TRP A 57 13.657 17.595 2.677 1.00 0.00 H new ATOM 0 HB2 TRP A 57 13.026 14.750 2.128 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.394 15.558 3.638 1.00 0.00 H new ATOM 0 HD1 TRP A 57 10.869 17.702 3.491 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.464 16.766 3.855 1.00 0.00 H new ATOM 0 HE3 TRP A 57 11.876 12.801 2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 7.269 14.203 3.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.083 11.140 2.943 1.00 0.00 H new ATOM 0 HH2 TRP A 57 7.810 11.835 3.567 1.00 0.00 H new ATOM 811 N ASP A 58 15.382 15.563 1.620 1.00 0.00 N ATOM 812 CA ASP A 58 16.442 14.982 0.821 1.00 0.00 C ATOM 813 C ASP A 58 15.835 13.849 0.007 1.00 0.00 C ATOM 814 O ASP A 58 14.948 13.149 0.492 1.00 0.00 O ATOM 815 CB ASP A 58 17.561 14.449 1.716 1.00 0.00 C ATOM 816 CG ASP A 58 18.458 15.551 2.243 1.00 0.00 C ATOM 817 OD1 ASP A 58 18.075 16.201 3.240 1.00 0.00 O ATOM 818 OD2 ASP A 58 19.541 15.766 1.661 1.00 0.00 O ATOM 0 H ASP A 58 15.400 15.312 2.609 1.00 0.00 H new ATOM 0 HA ASP A 58 16.876 15.737 0.165 1.00 0.00 H new ATOM 0 HB2 ASP A 58 17.124 13.908 2.555 1.00 0.00 H new ATOM 0 HB3 ASP A 58 18.162 13.734 1.154 1.00 0.00 H new ATOM 823 N ILE A 59 16.289 13.662 -1.221 1.00 0.00 N ATOM 824 CA ILE A 59 15.744 12.610 -2.058 1.00 0.00 C ATOM 825 C ILE A 59 15.930 11.278 -1.380 1.00 0.00 C ATOM 826 O ILE A 59 14.994 10.489 -1.252 1.00 0.00 O ATOM 827 CB ILE A 59 16.425 12.542 -3.429 1.00 0.00 C ATOM 828 CG1 ILE A 59 16.748 13.944 -3.962 1.00 0.00 C ATOM 829 CG2 ILE A 59 15.550 11.777 -4.413 1.00 0.00 C ATOM 830 CD1 ILE A 59 17.237 13.956 -5.394 1.00 0.00 C ATOM 0 H ILE A 59 17.025 14.219 -1.655 1.00 0.00 H new ATOM 0 HA ILE A 59 14.688 12.838 -2.206 1.00 0.00 H new ATOM 0 HB ILE A 59 17.369 12.010 -3.314 1.00 0.00 H new ATOM 0 HG12 ILE A 59 15.855 14.565 -3.888 1.00 0.00 H new ATOM 0 HG13 ILE A 59 17.507 14.399 -3.325 1.00 0.00 H new ATOM 0 HG21 ILE A 59 16.044 11.735 -5.383 1.00 0.00 H new ATOM 0 HG22 ILE A 59 15.388 10.764 -4.045 1.00 0.00 H new ATOM 0 HG23 ILE A 59 14.590 12.283 -4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 59 17.444 14.982 -5.699 1.00 0.00 H new ATOM 0 HD12 ILE A 59 18.148 13.363 -5.472 1.00 0.00 H new ATOM 0 HD13 ILE A 59 16.471 13.532 -6.044 1.00 0.00 H new ATOM 842 N LYS A 60 17.160 11.026 -0.961 1.00 0.00 N ATOM 843 CA LYS A 60 17.493 9.783 -0.311 1.00 0.00 C ATOM 844 C LYS A 60 16.525 9.475 0.825 1.00 0.00 C ATOM 845 O LYS A 60 16.102 8.333 1.001 1.00 0.00 O ATOM 846 CB LYS A 60 18.928 9.824 0.216 1.00 0.00 C ATOM 847 CG LYS A 60 19.666 8.502 0.082 1.00 0.00 C ATOM 848 CD LYS A 60 18.969 7.395 0.859 1.00 0.00 C ATOM 849 CE LYS A 60 18.219 6.452 -0.067 1.00 0.00 C ATOM 850 NZ LYS A 60 19.114 5.414 -0.648 1.00 0.00 N ATOM 0 H LYS A 60 17.942 11.673 -1.063 1.00 0.00 H new ATOM 0 HA LYS A 60 17.409 8.987 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 60 19.481 10.595 -0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 60 18.912 10.116 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 60 19.731 8.225 -0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 60 20.688 8.616 0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 60 19.705 6.833 1.434 1.00 0.00 H new ATOM 0 HD3 LYS A 60 18.273 7.834 1.575 1.00 0.00 H new ATOM 0 HE2 LYS A 60 17.412 5.968 0.484 1.00 0.00 H new ATOM 0 HE3 LYS A 60 17.757 7.025 -0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 18.564 4.792 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 19.870 5.874 -1.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 19.535 4.850 0.118 1.00 0.00 H new ATOM 864 N LYS A 61 16.177 10.501 1.594 1.00 0.00 N ATOM 865 CA LYS A 61 15.257 10.332 2.708 1.00 0.00 C ATOM 866 C LYS A 61 13.806 10.238 2.225 1.00 0.00 C ATOM 867 O LYS A 61 13.004 9.478 2.783 1.00 0.00 O ATOM 868 CB LYS A 61 15.438 11.464 3.734 1.00 0.00 C ATOM 869 CG LYS A 61 14.625 12.721 3.462 1.00 0.00 C ATOM 870 CD LYS A 61 13.580 12.949 4.542 1.00 0.00 C ATOM 871 CE LYS A 61 14.221 13.389 5.850 1.00 0.00 C ATOM 872 NZ LYS A 61 13.212 13.582 6.929 1.00 0.00 N ATOM 0 H LYS A 61 16.518 11.454 1.466 1.00 0.00 H new ATOM 0 HA LYS A 61 15.492 9.389 3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.171 11.085 4.720 1.00 0.00 H new ATOM 0 HB3 LYS A 61 16.493 11.734 3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 61 15.291 13.583 3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 61 14.136 12.637 2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.870 13.707 4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.014 12.031 4.703 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.951 12.643 6.165 1.00 0.00 H new ATOM 0 HE3 LYS A 61 14.765 14.320 5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 13.691 13.881 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 12.530 14.312 6.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 12.710 12.687 7.099 1.00 0.00 H new ATOM 886 N THR A 62 13.464 10.999 1.182 1.00 0.00 N ATOM 887 CA THR A 62 12.108 10.977 0.652 1.00 0.00 C ATOM 888 C THR A 62 11.834 9.631 0.021 1.00 0.00 C ATOM 889 O THR A 62 10.715 9.117 0.076 1.00 0.00 O ATOM 890 CB THR A 62 11.918 12.080 -0.391 1.00 0.00 C ATOM 891 OG1 THR A 62 12.690 11.812 -1.549 1.00 0.00 O ATOM 892 CG2 THR A 62 12.306 13.451 0.111 1.00 0.00 C ATOM 0 H THR A 62 14.102 11.629 0.696 1.00 0.00 H new ATOM 0 HA THR A 62 11.410 11.149 1.472 1.00 0.00 H new ATOM 0 HB THR A 62 10.852 12.083 -0.618 1.00 0.00 H new ATOM 0 HG1 THR A 62 13.470 11.271 -1.304 1.00 0.00 H new ATOM 0 HG21 THR A 62 12.147 14.186 -0.678 1.00 0.00 H new ATOM 0 HG22 THR A 62 11.694 13.709 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 62 13.357 13.449 0.398 1.00 0.00 H new ATOM 900 N GLU A 63 12.867 9.049 -0.576 1.00 0.00 N ATOM 901 CA GLU A 63 12.733 7.757 -1.208 1.00 0.00 C ATOM 902 C GLU A 63 12.559 6.671 -0.162 1.00 0.00 C ATOM 903 O GLU A 63 11.831 5.710 -0.377 1.00 0.00 O ATOM 904 CB GLU A 63 13.955 7.462 -2.083 1.00 0.00 C ATOM 905 CG GLU A 63 13.602 7.040 -3.500 1.00 0.00 C ATOM 906 CD GLU A 63 14.563 6.008 -4.055 1.00 0.00 C ATOM 907 OE1 GLU A 63 15.770 6.093 -3.743 1.00 0.00 O ATOM 908 OE2 GLU A 63 14.111 5.117 -4.804 1.00 0.00 O ATOM 0 H GLU A 63 13.801 9.455 -0.632 1.00 0.00 H new ATOM 0 HA GLU A 63 11.847 7.773 -1.842 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.585 8.351 -2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.545 6.674 -1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.591 6.634 -3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.602 7.917 -4.147 1.00 0.00 H new ATOM 915 N THR A 64 13.236 6.828 0.975 1.00 0.00 N ATOM 916 CA THR A 64 13.144 5.852 2.054 1.00 0.00 C ATOM 917 C THR A 64 11.710 5.752 2.556 1.00 0.00 C ATOM 918 O THR A 64 11.236 4.669 2.899 1.00 0.00 O ATOM 919 CB THR A 64 14.081 6.224 3.204 1.00 0.00 C ATOM 920 OG1 THR A 64 14.576 7.539 3.044 1.00 0.00 O ATOM 921 CG2 THR A 64 15.271 5.294 3.333 1.00 0.00 C ATOM 0 H THR A 64 13.851 7.618 1.170 1.00 0.00 H new ATOM 0 HA THR A 64 13.449 4.881 1.663 1.00 0.00 H new ATOM 0 HB THR A 64 13.476 6.139 4.107 1.00 0.00 H new ATOM 0 HG1 THR A 64 15.302 7.537 2.386 1.00 0.00 H new ATOM 0 HG21 THR A 64 15.895 5.615 4.168 1.00 0.00 H new ATOM 0 HG22 THR A 64 14.921 4.277 3.511 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.855 5.320 2.413 1.00 0.00 H new ATOM 929 N VAL A 65 11.013 6.882 2.576 1.00 0.00 N ATOM 930 CA VAL A 65 9.627 6.894 3.010 1.00 0.00 C ATOM 931 C VAL A 65 8.773 6.190 1.967 1.00 0.00 C ATOM 932 O VAL A 65 7.823 5.477 2.294 1.00 0.00 O ATOM 933 CB VAL A 65 9.108 8.330 3.225 1.00 0.00 C ATOM 934 CG1 VAL A 65 7.650 8.319 3.663 1.00 0.00 C ATOM 935 CG2 VAL A 65 9.972 9.057 4.244 1.00 0.00 C ATOM 0 H VAL A 65 11.383 7.792 2.299 1.00 0.00 H new ATOM 0 HA VAL A 65 9.564 6.374 3.966 1.00 0.00 H new ATOM 0 HB VAL A 65 9.169 8.864 2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 65 7.306 9.343 3.808 1.00 0.00 H new ATOM 0 HG12 VAL A 65 7.043 7.838 2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 65 7.555 7.768 4.599 1.00 0.00 H new ATOM 0 HG21 VAL A 65 9.594 10.069 4.386 1.00 0.00 H new ATOM 0 HG22 VAL A 65 9.942 8.523 5.193 1.00 0.00 H new ATOM 0 HG23 VAL A 65 11.000 9.101 3.884 1.00 0.00 H new ATOM 945 N GLN A 66 9.139 6.387 0.705 1.00 0.00 N ATOM 946 CA GLN A 66 8.436 5.768 -0.406 1.00 0.00 C ATOM 947 C GLN A 66 8.783 4.274 -0.542 1.00 0.00 C ATOM 948 O GLN A 66 7.953 3.468 -0.962 1.00 0.00 O ATOM 949 CB GLN A 66 8.766 6.508 -1.709 1.00 0.00 C ATOM 950 CG GLN A 66 8.450 5.719 -2.973 1.00 0.00 C ATOM 951 CD GLN A 66 7.807 6.571 -4.049 1.00 0.00 C ATOM 952 OE1 GLN A 66 8.260 6.592 -5.194 1.00 0.00 O ATOM 953 NE2 GLN A 66 6.743 7.278 -3.687 1.00 0.00 N ATOM 0 H GLN A 66 9.925 6.975 0.428 1.00 0.00 H new ATOM 0 HA GLN A 66 7.367 5.840 -0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 66 8.211 7.446 -1.731 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.825 6.764 -1.710 1.00 0.00 H new ATOM 0 HG2 GLN A 66 9.369 5.282 -3.363 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.784 4.893 -2.724 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.402 7.231 -2.727 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.267 7.869 -4.369 1.00 0.00 H new ATOM 962 N GLU A 67 10.019 3.912 -0.204 1.00 0.00 N ATOM 963 CA GLU A 67 10.465 2.522 -0.313 1.00 0.00 C ATOM 964 C GLU A 67 9.825 1.652 0.764 1.00 0.00 C ATOM 965 O GLU A 67 9.479 0.496 0.519 1.00 0.00 O ATOM 966 CB GLU A 67 11.997 2.439 -0.237 1.00 0.00 C ATOM 967 CG GLU A 67 12.554 2.385 1.178 1.00 0.00 C ATOM 968 CD GLU A 67 14.062 2.246 1.208 1.00 0.00 C ATOM 969 OE1 GLU A 67 14.735 2.897 0.382 1.00 0.00 O ATOM 970 OE2 GLU A 67 14.572 1.488 2.060 1.00 0.00 O ATOM 0 H GLU A 67 10.727 4.557 0.146 1.00 0.00 H new ATOM 0 HA GLU A 67 10.146 2.142 -1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.328 1.553 -0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 67 12.421 3.303 -0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.266 3.290 1.712 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.105 1.545 1.709 1.00 0.00 H new ATOM 977 N ALA A 68 9.653 2.222 1.948 1.00 0.00 N ATOM 978 CA ALA A 68 9.035 1.503 3.052 1.00 0.00 C ATOM 979 C ALA A 68 7.538 1.377 2.813 1.00 0.00 C ATOM 980 O ALA A 68 6.946 0.310 3.002 1.00 0.00 O ATOM 981 CB ALA A 68 9.310 2.213 4.370 1.00 0.00 C ATOM 0 H ALA A 68 9.932 3.178 2.168 1.00 0.00 H new ATOM 0 HA ALA A 68 9.466 0.504 3.109 1.00 0.00 H new ATOM 0 HB1 ALA A 68 8.841 1.662 5.185 1.00 0.00 H new ATOM 0 HB2 ALA A 68 10.386 2.264 4.538 1.00 0.00 H new ATOM 0 HB3 ALA A 68 8.901 3.223 4.332 1.00 0.00 H new ATOM 987 N CYS A 69 6.937 2.482 2.388 1.00 0.00 N ATOM 988 CA CYS A 69 5.512 2.527 2.107 1.00 0.00 C ATOM 989 C CYS A 69 5.116 1.458 1.094 1.00 0.00 C ATOM 990 O CYS A 69 4.050 0.853 1.196 1.00 0.00 O ATOM 991 CB CYS A 69 5.133 3.917 1.593 1.00 0.00 C ATOM 992 SG CYS A 69 5.395 4.173 -0.181 1.00 0.00 S ATOM 0 H CYS A 69 7.422 3.365 2.230 1.00 0.00 H new ATOM 0 HA CYS A 69 4.970 2.325 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.082 4.098 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 69 5.710 4.661 2.142 1.00 0.00 H new ATOM 0 HG CYS A 69 6.482 3.564 -0.551 1.00 0.00 H new ATOM 998 N GLU A 70 5.988 1.224 0.122 1.00 0.00 N ATOM 999 CA GLU A 70 5.743 0.220 -0.904 1.00 0.00 C ATOM 1000 C GLU A 70 5.905 -1.183 -0.331 1.00 0.00 C ATOM 1001 O GLU A 70 5.118 -2.078 -0.620 1.00 0.00 O ATOM 1002 CB GLU A 70 6.699 0.419 -2.084 1.00 0.00 C ATOM 1003 CG GLU A 70 6.012 0.908 -3.349 1.00 0.00 C ATOM 1004 CD GLU A 70 5.981 -0.145 -4.441 1.00 0.00 C ATOM 1005 OE1 GLU A 70 6.942 -0.936 -4.529 1.00 0.00 O ATOM 1006 OE2 GLU A 70 4.995 -0.176 -5.208 1.00 0.00 O ATOM 0 H GLU A 70 6.875 1.718 0.023 1.00 0.00 H new ATOM 0 HA GLU A 70 4.718 0.335 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.470 1.135 -1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.203 -0.524 -2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 70 4.992 1.209 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 70 6.528 1.794 -3.719 1.00 0.00 H new ATOM 1013 N ARG A 71 6.941 -1.363 0.482 1.00 0.00 N ATOM 1014 CA ARG A 71 7.219 -2.657 1.097 1.00 0.00 C ATOM 1015 C ARG A 71 5.985 -3.194 1.814 1.00 0.00 C ATOM 1016 O ARG A 71 5.745 -4.401 1.833 1.00 0.00 O ATOM 1017 CB ARG A 71 8.388 -2.538 2.079 1.00 0.00 C ATOM 1018 CG ARG A 71 9.580 -3.409 1.714 1.00 0.00 C ATOM 1019 CD ARG A 71 9.636 -4.666 2.567 1.00 0.00 C ATOM 1020 NE ARG A 71 10.081 -5.829 1.801 1.00 0.00 N ATOM 1021 CZ ARG A 71 11.353 -6.073 1.496 1.00 0.00 C ATOM 1022 NH1 ARG A 71 12.309 -5.241 1.891 1.00 0.00 N ATOM 1023 NH2 ARG A 71 11.671 -7.153 0.796 1.00 0.00 N ATOM 0 H ARG A 71 7.603 -0.628 0.731 1.00 0.00 H new ATOM 0 HA ARG A 71 7.490 -3.358 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 71 8.709 -1.497 2.124 1.00 0.00 H new ATOM 0 HB3 ARG A 71 8.043 -2.809 3.077 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.521 -3.685 0.661 1.00 0.00 H new ATOM 0 HG3 ARG A 71 10.501 -2.840 1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 71 10.312 -4.505 3.406 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.649 -4.864 2.986 1.00 0.00 H new ATOM 0 HE ARG A 71 9.375 -6.492 1.482 1.00 0.00 H new ATOM 0 HH11 ARG A 71 12.070 -4.409 2.431 1.00 0.00 H new ATOM 0 HH12 ARG A 71 13.282 -5.433 1.654 1.00 0.00 H new ATOM 0 HH21 ARG A 71 10.941 -7.797 0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 71 12.646 -7.340 0.562 1.00 0.00 H new ATOM 1037 N GLU A 72 5.189 -2.288 2.371 1.00 0.00 N ATOM 1038 CA GLU A 72 3.956 -2.663 3.059 1.00 0.00 C ATOM 1039 C GLU A 72 2.819 -2.850 2.054 1.00 0.00 C ATOM 1040 O GLU A 72 2.035 -3.810 2.121 1.00 0.00 O ATOM 1041 CB GLU A 72 3.575 -1.588 4.075 1.00 0.00 C ATOM 1042 CG GLU A 72 4.487 -1.543 5.290 1.00 0.00 C ATOM 1043 CD GLU A 72 4.123 -2.581 6.333 1.00 0.00 C ATOM 1044 OE1 GLU A 72 2.940 -2.983 6.383 1.00 0.00 O ATOM 1045 OE2 GLU A 72 5.018 -2.993 7.101 1.00 0.00 O ATOM 0 H GLU A 72 5.375 -1.285 2.360 1.00 0.00 H new ATOM 0 HA GLU A 72 4.124 -3.606 3.580 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.591 -0.615 3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 72 2.551 -1.761 4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 72 5.518 -1.700 4.972 1.00 0.00 H new ATOM 0 HG3 GLU A 72 4.439 -0.551 5.739 1.00 0.00 H new ATOM 1052 N LEU A 73 2.759 -1.912 1.116 1.00 0.00 N ATOM 1053 CA LEU A 73 1.748 -1.909 0.074 1.00 0.00 C ATOM 1054 C LEU A 73 1.780 -3.195 -0.715 1.00 0.00 C ATOM 1055 O LEU A 73 0.756 -3.882 -0.823 1.00 0.00 O ATOM 1056 CB LEU A 73 1.936 -0.703 -0.855 1.00 0.00 C ATOM 1057 CG LEU A 73 1.059 -0.692 -2.114 1.00 0.00 C ATOM 1058 CD1 LEU A 73 1.677 -1.555 -3.203 1.00 0.00 C ATOM 1059 CD2 LEU A 73 -0.353 -1.163 -1.795 1.00 0.00 C ATOM 0 H LEU A 73 3.413 -1.132 1.059 1.00 0.00 H new ATOM 0 HA LEU A 73 0.771 -1.830 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.736 0.205 -0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.981 -0.663 -1.162 1.00 0.00 H new ATOM 0 HG LEU A 73 1.001 0.334 -2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 73 1.041 -1.535 -4.088 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.664 -1.169 -3.457 1.00 0.00 H new ATOM 0 HD13 LEU A 73 1.769 -2.581 -2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.956 -1.147 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.317 -2.179 -1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -0.798 -0.501 -1.052 1.00 0.00 H new ATOM 1071 N ALA A 74 2.940 -3.569 -1.241 1.00 0.00 N ATOM 1072 CA ALA A 74 3.048 -4.803 -1.968 1.00 0.00 C ATOM 1073 C ALA A 74 3.137 -5.945 -0.977 1.00 0.00 C ATOM 1074 O ALA A 74 2.760 -7.068 -1.288 1.00 0.00 O ATOM 1075 CB ALA A 74 4.267 -4.773 -2.879 1.00 0.00 C ATOM 0 H ALA A 74 3.805 -3.033 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 74 2.169 -4.943 -2.598 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.337 -5.714 -3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.172 -3.950 -3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.166 -4.633 -2.279 1.00 0.00 H new ATOM 1081 N LEU A 75 3.615 -5.653 0.243 1.00 0.00 N ATOM 1082 CA LEU A 75 3.705 -6.687 1.261 1.00 0.00 C ATOM 1083 C LEU A 75 2.470 -7.546 1.153 1.00 0.00 C ATOM 1084 O LEU A 75 2.560 -8.772 1.077 1.00 0.00 O ATOM 1085 CB LEU A 75 3.809 -6.088 2.664 1.00 0.00 C ATOM 1086 CG LEU A 75 5.053 -6.501 3.454 1.00 0.00 C ATOM 1087 CD1 LEU A 75 5.250 -5.589 4.655 1.00 0.00 C ATOM 1088 CD2 LEU A 75 4.939 -7.952 3.898 1.00 0.00 C ATOM 0 H LEU A 75 3.936 -4.730 0.535 1.00 0.00 H new ATOM 0 HA LEU A 75 4.606 -7.278 1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 75 3.794 -5.001 2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 75 2.924 -6.376 3.232 1.00 0.00 H new ATOM 0 HG LEU A 75 5.923 -6.405 2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 75 6.139 -5.898 5.205 1.00 0.00 H new ATOM 0 HD12 LEU A 75 5.373 -4.561 4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.379 -5.654 5.308 1.00 0.00 H new ATOM 0 HD21 LEU A 75 5.831 -8.232 4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 75 4.060 -8.071 4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 75 4.845 -8.594 3.022 1.00 0.00 H new