USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.135 K(o=-0.13,f=-0.96) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.284 X(o=-0.28,f=0.054) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0823 X(o=-0.082,f=-0.58) USER MOD Single : A 51 ASN : amide:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -176:sc= -1.6 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.0789 K(o=-0.079,f=-2.7!) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.260 -8.335 3.133 1.00 0.00 N ATOM 219 CA TYR A 17 1.037 -6.920 2.857 1.00 0.00 C ATOM 220 C TYR A 17 -0.347 -6.693 2.258 1.00 0.00 C ATOM 221 O TYR A 17 -0.967 -7.616 1.731 1.00 0.00 O ATOM 222 CB TYR A 17 2.111 -6.390 1.906 1.00 0.00 C ATOM 223 CG TYR A 17 3.509 -6.445 2.479 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.129 -7.661 2.733 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.210 -5.279 2.766 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.406 -7.716 3.257 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.487 -5.324 3.289 1.00 0.00 C ATOM 228 CZ TYR A 17 6.082 -6.545 3.533 1.00 0.00 C ATOM 229 OH TYR A 17 7.354 -6.596 4.053 1.00 0.00 O ATOM 0 HA TYR A 17 1.097 -6.378 3.801 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.083 -6.968 0.982 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.875 -5.359 1.644 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.604 -8.580 2.517 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.748 -4.322 2.577 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.873 -8.671 3.450 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.017 -4.409 3.506 1.00 0.00 H new ATOM 0 HH TYR A 17 7.689 -5.685 4.188 1.00 0.00 H new ATOM 239 N GLY A 18 -0.825 -5.455 2.343 1.00 0.00 N ATOM 240 CA GLY A 18 -2.133 -5.127 1.806 1.00 0.00 C ATOM 241 C GLY A 18 -2.094 -4.852 0.315 1.00 0.00 C ATOM 242 O GLY A 18 -1.025 -4.647 -0.256 1.00 0.00 O ATOM 0 H GLY A 18 -0.330 -4.674 2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.820 -5.950 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.526 -4.252 2.324 1.00 0.00 H new ATOM 246 N GLU A 19 -3.264 -4.848 -0.315 1.00 0.00 N ATOM 247 CA GLU A 19 -3.359 -4.599 -1.749 1.00 0.00 C ATOM 248 C GLU A 19 -4.186 -3.348 -2.030 1.00 0.00 C ATOM 249 O GLU A 19 -5.162 -3.066 -1.334 1.00 0.00 O ATOM 250 CB GLU A 19 -3.981 -5.804 -2.459 1.00 0.00 C ATOM 251 CG GLU A 19 -3.619 -5.895 -3.932 1.00 0.00 C ATOM 252 CD GLU A 19 -4.092 -7.187 -4.569 1.00 0.00 C ATOM 253 OE1 GLU A 19 -5.193 -7.656 -4.212 1.00 0.00 O ATOM 254 OE2 GLU A 19 -3.362 -7.728 -5.425 1.00 0.00 O ATOM 0 H GLU A 19 -4.159 -5.014 0.145 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.351 -4.441 -2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.659 -6.717 -1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.065 -5.752 -2.362 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.058 -5.050 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.538 -5.814 -4.042 1.00 0.00 H new ATOM 261 N ALA A 20 -3.787 -2.601 -3.054 1.00 0.00 N ATOM 262 CA ALA A 20 -4.491 -1.379 -3.429 1.00 0.00 C ATOM 263 C ALA A 20 -4.266 -1.046 -4.899 1.00 0.00 C ATOM 264 O ALA A 20 -3.262 -1.443 -5.490 1.00 0.00 O ATOM 265 CB ALA A 20 -4.044 -0.222 -2.548 1.00 0.00 C ATOM 0 H ALA A 20 -2.981 -2.820 -3.639 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.558 -1.543 -3.280 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.577 0.683 -2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.262 -0.453 -1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.972 -0.066 -2.668 1.00 0.00 H new ATOM 271 N VAL A 21 -5.208 -0.315 -5.486 1.00 0.00 N ATOM 272 CA VAL A 21 -5.113 0.073 -6.889 1.00 0.00 C ATOM 273 C VAL A 21 -5.480 1.540 -7.080 1.00 0.00 C ATOM 274 O VAL A 21 -6.556 1.979 -6.671 1.00 0.00 O ATOM 275 CB VAL A 21 -6.027 -0.794 -7.773 1.00 0.00 C ATOM 276 CG1 VAL A 21 -5.990 -0.310 -9.215 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.625 -2.258 -7.683 1.00 0.00 C ATOM 0 H VAL A 21 -6.046 0.021 -5.012 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.077 -0.080 -7.191 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.050 -0.700 -7.409 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.642 -0.935 -9.825 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.332 0.724 -9.261 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.970 -0.372 -9.594 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.283 -2.855 -8.315 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.595 -2.374 -8.020 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.709 -2.596 -6.650 1.00 0.00 H new ATOM 287 N ALA A 22 -4.582 2.293 -7.705 1.00 0.00 N ATOM 288 CA ALA A 22 -4.813 3.711 -7.952 1.00 0.00 C ATOM 289 C ALA A 22 -6.029 3.920 -8.848 1.00 0.00 C ATOM 290 O ALA A 22 -6.058 3.459 -9.987 1.00 0.00 O ATOM 291 CB ALA A 22 -3.580 4.345 -8.578 1.00 0.00 C ATOM 0 H ALA A 22 -3.687 1.945 -8.050 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.011 4.194 -6.995 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.766 5.404 -8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.732 4.235 -7.902 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.357 3.851 -9.524 1.00 0.00 H new ATOM 297 N GLN A 23 -7.031 4.619 -8.322 1.00 0.00 N ATOM 298 CA GLN A 23 -8.251 4.888 -9.074 1.00 0.00 C ATOM 299 C GLN A 23 -8.174 6.243 -9.769 1.00 0.00 C ATOM 300 O GLN A 23 -8.586 6.387 -10.920 1.00 0.00 O ATOM 301 CB GLN A 23 -9.466 4.845 -8.147 1.00 0.00 C ATOM 302 CG GLN A 23 -9.925 3.435 -7.811 1.00 0.00 C ATOM 303 CD GLN A 23 -10.496 2.705 -9.010 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.079 3.318 -9.905 1.00 0.00 O ATOM 305 NE2 GLN A 23 -10.330 1.388 -9.036 1.00 0.00 N ATOM 0 H GLN A 23 -7.022 5.009 -7.379 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.357 4.115 -9.835 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.226 5.370 -7.222 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.289 5.384 -8.615 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.083 2.868 -7.413 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.679 3.480 -7.025 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.840 0.921 -8.273 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.692 0.844 -9.819 1.00 0.00 H new ATOM 314 N TYR A 24 -7.645 7.236 -9.062 1.00 0.00 N ATOM 315 CA TYR A 24 -7.517 8.581 -9.610 1.00 0.00 C ATOM 316 C TYR A 24 -6.068 9.054 -9.560 1.00 0.00 C ATOM 317 O TYR A 24 -5.396 8.931 -8.535 1.00 0.00 O ATOM 318 CB TYR A 24 -8.411 9.556 -8.839 1.00 0.00 C ATOM 319 CG TYR A 24 -9.854 9.113 -8.751 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.243 8.116 -7.868 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.828 9.695 -9.552 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.560 7.708 -7.784 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.149 9.295 -9.476 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.510 8.301 -8.591 1.00 0.00 C ATOM 325 OH TYR A 24 -13.823 7.899 -8.510 1.00 0.00 O ATOM 0 H TYR A 24 -7.298 7.134 -8.108 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.835 8.553 -10.652 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.015 9.679 -7.831 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.368 10.533 -9.320 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.502 7.650 -7.235 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.548 10.474 -10.246 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.845 6.930 -7.091 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.894 9.758 -10.106 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.363 8.416 -9.143 1.00 0.00 H new ATOM 335 N THR A 25 -5.591 9.598 -10.675 1.00 0.00 N ATOM 336 CA THR A 25 -4.222 10.090 -10.761 1.00 0.00 C ATOM 337 C THR A 25 -3.983 11.228 -9.774 1.00 0.00 C ATOM 338 O THR A 25 -4.652 12.261 -9.830 1.00 0.00 O ATOM 339 CB THR A 25 -3.889 10.581 -12.183 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.156 9.544 -13.133 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.430 11.003 -12.282 1.00 0.00 C ATOM 0 H THR A 25 -6.133 9.709 -11.532 1.00 0.00 H new ATOM 0 HA THR A 25 -3.570 9.253 -10.511 1.00 0.00 H new ATOM 0 HB THR A 25 -4.516 11.445 -12.402 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.944 9.864 -14.035 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.218 11.346 -13.295 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.237 11.812 -11.577 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.789 10.154 -12.045 1.00 0.00 H new ATOM 349 N PHE A 26 -3.027 11.033 -8.873 1.00 0.00 N ATOM 350 CA PHE A 26 -2.701 12.043 -7.873 1.00 0.00 C ATOM 351 C PHE A 26 -1.408 12.769 -8.235 1.00 0.00 C ATOM 352 O PHE A 26 -0.556 12.229 -8.941 1.00 0.00 O ATOM 353 CB PHE A 26 -2.568 11.400 -6.491 1.00 0.00 C ATOM 354 CG PHE A 26 -2.268 12.385 -5.398 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.265 13.202 -4.890 1.00 0.00 C ATOM 356 CD2 PHE A 26 -0.989 12.494 -4.878 1.00 0.00 C ATOM 357 CE1 PHE A 26 -2.991 14.109 -3.884 1.00 0.00 C ATOM 358 CE2 PHE A 26 -0.708 13.400 -3.872 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.711 14.207 -3.374 1.00 0.00 C ATOM 0 H PHE A 26 -2.464 10.185 -8.814 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.512 12.771 -7.851 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.493 10.876 -6.253 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.776 10.652 -6.522 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.268 13.129 -5.285 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.201 11.863 -5.263 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.777 14.741 -3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.294 13.476 -3.477 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.495 14.914 -2.587 1.00 0.00 H new ATOM 369 N LYS A 27 -1.270 13.997 -7.747 1.00 0.00 N ATOM 370 CA LYS A 27 -0.083 14.799 -8.018 1.00 0.00 C ATOM 371 C LYS A 27 0.483 15.385 -6.728 1.00 0.00 C ATOM 372 O LYS A 27 -0.162 16.201 -6.071 1.00 0.00 O ATOM 373 CB LYS A 27 -0.415 15.925 -8.999 1.00 0.00 C ATOM 374 CG LYS A 27 0.795 16.739 -9.423 1.00 0.00 C ATOM 375 CD LYS A 27 0.473 17.647 -10.598 1.00 0.00 C ATOM 376 CE LYS A 27 1.730 18.285 -11.170 1.00 0.00 C ATOM 377 NZ LYS A 27 1.440 19.592 -11.823 1.00 0.00 N ATOM 0 H LYS A 27 -1.966 14.459 -7.161 1.00 0.00 H new ATOM 0 HA LYS A 27 0.670 14.149 -8.463 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.883 15.497 -9.885 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.147 16.590 -8.541 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.143 17.340 -8.583 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.610 16.067 -9.694 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.031 17.073 -11.375 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.219 18.426 -10.278 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.458 18.431 -10.372 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.183 17.609 -11.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.322 19.995 -12.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.764 19.449 -12.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.031 20.246 -11.125 1.00 0.00 H new ATOM 391 N GLY A 28 1.693 14.965 -6.373 1.00 0.00 N ATOM 392 CA GLY A 28 2.325 15.460 -5.163 1.00 0.00 C ATOM 393 C GLY A 28 3.834 15.532 -5.286 1.00 0.00 C ATOM 394 O GLY A 28 4.459 14.649 -5.874 1.00 0.00 O ATOM 0 H GLY A 28 2.247 14.291 -6.901 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.935 16.451 -4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.062 14.811 -4.328 1.00 0.00 H new ATOM 398 N ASP A 29 4.422 16.586 -4.731 1.00 0.00 N ATOM 399 CA ASP A 29 5.868 16.772 -4.782 1.00 0.00 C ATOM 400 C ASP A 29 6.499 16.484 -3.424 1.00 0.00 C ATOM 401 O ASP A 29 7.539 15.829 -3.337 1.00 0.00 O ATOM 402 CB ASP A 29 6.205 18.196 -5.225 1.00 0.00 C ATOM 403 CG ASP A 29 6.296 18.327 -6.733 1.00 0.00 C ATOM 404 OD1 ASP A 29 6.793 17.382 -7.381 1.00 0.00 O ATOM 405 OD2 ASP A 29 5.872 19.375 -7.265 1.00 0.00 O ATOM 0 H ASP A 29 3.919 17.325 -4.240 1.00 0.00 H new ATOM 0 HA ASP A 29 6.276 16.069 -5.508 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.444 18.880 -4.849 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.153 18.497 -4.779 1.00 0.00 H new ATOM 410 N LEU A 30 5.867 16.980 -2.366 1.00 0.00 N ATOM 411 CA LEU A 30 6.368 16.779 -1.011 1.00 0.00 C ATOM 412 C LEU A 30 6.667 15.305 -0.755 1.00 0.00 C ATOM 413 O LEU A 30 5.997 14.423 -1.292 1.00 0.00 O ATOM 414 CB LEU A 30 5.351 17.289 0.011 1.00 0.00 C ATOM 415 CG LEU A 30 4.970 18.765 -0.101 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.710 19.054 0.700 1.00 0.00 C ATOM 417 CD2 LEU A 30 6.117 19.649 0.371 1.00 0.00 C ATOM 0 H LEU A 30 5.006 17.525 -2.420 1.00 0.00 H new ATOM 0 HA LEU A 30 7.295 17.343 -0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.443 16.692 -0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.750 17.112 1.010 1.00 0.00 H new ATOM 0 HG LEU A 30 4.770 18.990 -1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.455 20.110 0.608 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.889 18.447 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.882 18.812 1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.828 20.697 0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.348 19.421 1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.997 19.463 -0.245 1.00 0.00 H new ATOM 429 N GLU A 31 7.678 15.046 0.068 1.00 0.00 N ATOM 430 CA GLU A 31 8.065 13.679 0.397 1.00 0.00 C ATOM 431 C GLU A 31 6.845 12.845 0.779 1.00 0.00 C ATOM 432 O GLU A 31 6.616 11.770 0.226 1.00 0.00 O ATOM 433 CB GLU A 31 9.080 13.672 1.540 1.00 0.00 C ATOM 434 CG GLU A 31 10.347 14.453 1.235 1.00 0.00 C ATOM 435 CD GLU A 31 11.052 13.955 -0.012 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.688 14.405 -1.119 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.968 13.116 0.119 1.00 0.00 O ATOM 0 H GLU A 31 8.244 15.765 0.519 1.00 0.00 H new ATOM 0 HA GLU A 31 8.524 13.237 -0.487 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.612 14.089 2.432 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.346 12.641 1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.099 15.507 1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.026 14.383 2.085 1.00 0.00 H new ATOM 444 N VAL A 32 6.066 13.350 1.731 1.00 0.00 N ATOM 445 CA VAL A 32 4.869 12.653 2.189 1.00 0.00 C ATOM 446 C VAL A 32 3.866 12.482 1.053 1.00 0.00 C ATOM 447 O VAL A 32 3.278 11.413 0.890 1.00 0.00 O ATOM 448 CB VAL A 32 4.191 13.406 3.348 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.108 13.454 4.562 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.795 14.808 2.914 1.00 0.00 C ATOM 0 H VAL A 32 6.242 14.239 2.200 1.00 0.00 H new ATOM 0 HA VAL A 32 5.188 11.672 2.540 1.00 0.00 H new ATOM 0 HB VAL A 32 3.285 12.868 3.627 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.612 13.990 5.371 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.337 12.439 4.886 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.033 13.968 4.299 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.317 15.325 3.746 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.684 15.359 2.607 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.099 14.747 2.077 1.00 0.00 H new ATOM 460 N GLU A 33 3.677 13.540 0.273 1.00 0.00 N ATOM 461 CA GLU A 33 2.743 13.506 -0.847 1.00 0.00 C ATOM 462 C GLU A 33 3.290 12.648 -1.985 1.00 0.00 C ATOM 463 O GLU A 33 4.031 13.133 -2.842 1.00 0.00 O ATOM 464 CB GLU A 33 2.463 14.923 -1.351 1.00 0.00 C ATOM 465 CG GLU A 33 1.748 15.799 -0.337 1.00 0.00 C ATOM 466 CD GLU A 33 0.512 15.135 0.239 1.00 0.00 C ATOM 467 OE1 GLU A 33 0.646 14.395 1.236 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.589 15.356 -0.307 1.00 0.00 O ATOM 0 H GLU A 33 4.157 14.431 0.395 1.00 0.00 H new ATOM 0 HA GLU A 33 1.811 13.063 -0.496 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.406 15.395 -1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.860 14.865 -2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.435 16.045 0.473 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.464 16.739 -0.811 1.00 0.00 H new ATOM 475 N LEU A 34 2.921 11.372 -1.986 1.00 0.00 N ATOM 476 CA LEU A 34 3.374 10.446 -3.018 1.00 0.00 C ATOM 477 C LEU A 34 2.429 10.458 -4.215 1.00 0.00 C ATOM 478 O LEU A 34 1.209 10.416 -4.055 1.00 0.00 O ATOM 479 CB LEU A 34 3.478 9.030 -2.450 1.00 0.00 C ATOM 480 CG LEU A 34 3.635 7.905 -3.474 1.00 0.00 C ATOM 481 CD1 LEU A 34 5.027 7.930 -4.084 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.357 6.555 -2.830 1.00 0.00 C ATOM 0 H LEU A 34 2.310 10.955 -1.284 1.00 0.00 H new ATOM 0 HA LEU A 34 4.359 10.770 -3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.328 8.995 -1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.585 8.832 -1.856 1.00 0.00 H new ATOM 0 HG LEU A 34 2.908 8.061 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.121 7.123 -4.810 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.189 8.886 -4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.771 7.799 -3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.473 5.766 -3.573 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.059 6.390 -2.013 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.339 6.540 -2.442 1.00 0.00 H new ATOM 494 N SER A 35 2.999 10.514 -5.414 1.00 0.00 N ATOM 495 CA SER A 35 2.207 10.534 -6.637 1.00 0.00 C ATOM 496 C SER A 35 2.137 9.142 -7.260 1.00 0.00 C ATOM 497 O SER A 35 3.034 8.320 -7.076 1.00 0.00 O ATOM 498 CB SER A 35 2.803 11.524 -7.640 1.00 0.00 C ATOM 499 OG SER A 35 4.125 11.157 -7.997 1.00 0.00 O ATOM 0 H SER A 35 4.007 10.546 -5.564 1.00 0.00 H new ATOM 0 HA SER A 35 1.196 10.851 -6.381 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.179 11.561 -8.533 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.804 12.526 -7.210 1.00 0.00 H new ATOM 0 HG SER A 35 4.482 11.805 -8.640 1.00 0.00 H new ATOM 505 N PHE A 36 1.063 8.887 -8.001 1.00 0.00 N ATOM 506 CA PHE A 36 0.873 7.595 -8.651 1.00 0.00 C ATOM 507 C PHE A 36 -0.129 7.706 -9.797 1.00 0.00 C ATOM 508 O PHE A 36 -1.020 8.556 -9.777 1.00 0.00 O ATOM 509 CB PHE A 36 0.393 6.555 -7.636 1.00 0.00 C ATOM 510 CG PHE A 36 -0.744 7.035 -6.779 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.004 7.228 -7.321 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.551 7.292 -5.431 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.052 7.668 -6.534 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.595 7.731 -4.640 1.00 0.00 C ATOM 515 CZ PHE A 36 -2.847 7.921 -5.192 1.00 0.00 C ATOM 0 H PHE A 36 0.312 9.557 -8.166 1.00 0.00 H new ATOM 0 HA PHE A 36 1.832 7.277 -9.060 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.082 5.656 -8.168 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.228 6.273 -6.994 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.170 7.033 -8.370 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.426 7.148 -4.994 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.030 7.814 -6.968 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.432 7.926 -3.590 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.664 8.267 -4.575 1.00 0.00 H new ATOM 525 N ARG A 37 0.023 6.839 -10.793 1.00 0.00 N ATOM 526 CA ARG A 37 -0.867 6.840 -11.948 1.00 0.00 C ATOM 527 C ARG A 37 -1.986 5.817 -11.773 1.00 0.00 C ATOM 528 O ARG A 37 -1.791 4.767 -11.161 1.00 0.00 O ATOM 529 CB ARG A 37 -0.081 6.538 -13.225 1.00 0.00 C ATOM 530 CG ARG A 37 0.685 7.735 -13.766 1.00 0.00 C ATOM 531 CD ARG A 37 -0.233 8.695 -14.507 1.00 0.00 C ATOM 532 NE ARG A 37 0.450 9.932 -14.875 1.00 0.00 N ATOM 533 CZ ARG A 37 1.258 10.041 -15.923 1.00 0.00 C ATOM 534 NH1 ARG A 37 1.482 8.994 -16.704 1.00 0.00 N ATOM 535 NH2 ARG A 37 1.844 11.201 -16.193 1.00 0.00 N ATOM 0 H ARG A 37 0.753 6.128 -10.823 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.313 7.831 -12.030 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.621 5.728 -13.027 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.771 6.182 -13.991 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.173 8.258 -12.944 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.472 7.392 -14.437 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.615 8.211 -15.406 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.094 8.929 -13.881 1.00 0.00 H new ATOM 0 HE ARG A 37 0.298 10.757 -14.295 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.033 8.101 -16.501 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.103 9.081 -17.508 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.674 12.010 -15.595 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.465 11.284 -16.998 1.00 0.00 H new ATOM 549 N LYS A 38 -3.158 6.131 -12.315 1.00 0.00 N ATOM 550 CA LYS A 38 -4.308 5.240 -12.220 1.00 0.00 C ATOM 551 C LYS A 38 -3.978 3.864 -12.787 1.00 0.00 C ATOM 552 O LYS A 38 -3.423 3.748 -13.879 1.00 0.00 O ATOM 553 CB LYS A 38 -5.504 5.838 -12.965 1.00 0.00 C ATOM 554 CG LYS A 38 -6.782 5.031 -12.809 1.00 0.00 C ATOM 555 CD LYS A 38 -7.919 5.627 -13.622 1.00 0.00 C ATOM 556 CE LYS A 38 -9.113 4.687 -13.683 1.00 0.00 C ATOM 557 NZ LYS A 38 -8.976 3.687 -14.778 1.00 0.00 N ATOM 0 H LYS A 38 -3.336 6.996 -12.825 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.563 5.127 -11.166 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.677 6.851 -12.603 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.260 5.915 -14.024 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.606 4.003 -13.127 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.065 4.995 -11.757 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.224 6.576 -13.181 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.572 5.842 -14.633 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.217 4.169 -12.729 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.024 5.266 -13.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.810 3.065 -14.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.902 4.180 -15.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.120 3.117 -14.622 1.00 0.00 H new ATOM 571 N GLY A 39 -4.326 2.821 -12.039 1.00 0.00 N ATOM 572 CA GLY A 39 -4.060 1.466 -12.484 1.00 0.00 C ATOM 573 C GLY A 39 -2.880 0.840 -11.766 1.00 0.00 C ATOM 574 O GLY A 39 -2.908 -0.343 -11.430 1.00 0.00 O ATOM 0 H GLY A 39 -4.788 2.891 -11.132 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.947 0.853 -12.322 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.868 1.471 -13.557 1.00 0.00 H new ATOM 578 N GLU A 40 -1.842 1.637 -11.529 1.00 0.00 N ATOM 579 CA GLU A 40 -0.648 1.152 -10.849 1.00 0.00 C ATOM 580 C GLU A 40 -1.016 0.420 -9.560 1.00 0.00 C ATOM 581 O GLU A 40 -2.050 0.694 -8.951 1.00 0.00 O ATOM 582 CB GLU A 40 0.295 2.315 -10.535 1.00 0.00 C ATOM 583 CG GLU A 40 1.173 2.719 -11.708 1.00 0.00 C ATOM 584 CD GLU A 40 2.409 1.849 -11.839 1.00 0.00 C ATOM 585 OE1 GLU A 40 3.399 2.115 -11.128 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.383 0.903 -12.654 1.00 0.00 O ATOM 0 H GLU A 40 -1.805 2.620 -11.798 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.142 0.452 -11.513 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.295 3.176 -10.220 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.931 2.039 -9.694 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.593 2.660 -12.629 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.476 3.759 -11.589 1.00 0.00 H new ATOM 593 N HIS A 41 -0.161 -0.513 -9.152 1.00 0.00 N ATOM 594 CA HIS A 41 -0.394 -1.284 -7.936 1.00 0.00 C ATOM 595 C HIS A 41 0.475 -0.773 -6.792 1.00 0.00 C ATOM 596 O HIS A 41 1.695 -0.945 -6.804 1.00 0.00 O ATOM 597 CB HIS A 41 -0.112 -2.767 -8.186 1.00 0.00 C ATOM 598 CG HIS A 41 -1.176 -3.453 -8.985 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.610 -4.735 -8.717 1.00 0.00 N ATOM 600 CD2 HIS A 41 -1.896 -3.029 -10.051 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.549 -5.069 -9.584 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.741 -4.051 -10.403 1.00 0.00 N ATOM 0 H HIS A 41 0.699 -0.753 -9.645 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.440 -1.163 -7.654 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.841 -2.864 -8.706 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -0.005 -3.275 -7.227 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.819 -2.066 -10.534 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.071 -6.014 -9.617 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.410 -4.028 -11.173 1.00 0.00 H new ATOM 611 N ILE A 42 -0.158 -0.145 -5.808 1.00 0.00 N ATOM 612 CA ILE A 42 0.559 0.390 -4.657 1.00 0.00 C ATOM 613 C ILE A 42 0.535 -0.592 -3.490 1.00 0.00 C ATOM 614 O ILE A 42 -0.530 -0.940 -2.981 1.00 0.00 O ATOM 615 CB ILE A 42 -0.039 1.733 -4.197 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.001 2.751 -5.338 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.714 2.259 -2.983 1.00 0.00 C ATOM 618 CD1 ILE A 42 -1.111 3.775 -5.272 1.00 0.00 C ATOM 0 H ILE A 42 -1.166 0.006 -5.784 1.00 0.00 H new ATOM 0 HA ILE A 42 1.590 0.550 -4.972 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.080 1.574 -3.914 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.961 3.267 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.059 2.222 -6.289 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.280 3.209 -2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.639 1.539 -2.168 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.763 2.407 -3.241 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.021 4.465 -6.111 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.075 3.269 -5.320 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.039 4.330 -4.337 1.00 0.00 H new ATOM 630 N CYS A 43 1.716 -1.031 -3.071 1.00 0.00 N ATOM 631 CA CYS A 43 1.832 -1.971 -1.961 1.00 0.00 C ATOM 632 C CYS A 43 1.620 -1.266 -0.626 1.00 0.00 C ATOM 633 O CYS A 43 2.352 -0.340 -0.278 1.00 0.00 O ATOM 634 CB CYS A 43 3.203 -2.649 -1.982 1.00 0.00 C ATOM 635 SG CYS A 43 3.259 -4.229 -1.102 1.00 0.00 S ATOM 0 H CYS A 43 2.607 -0.752 -3.482 1.00 0.00 H new ATOM 0 HA CYS A 43 1.057 -2.729 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.500 -2.812 -3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.937 -1.974 -1.542 1.00 0.00 H new ATOM 0 HG CYS A 43 4.458 -4.726 -1.178 1.00 0.00 H new ATOM 641 N LEU A 44 0.612 -1.710 0.117 1.00 0.00 N ATOM 642 CA LEU A 44 0.301 -1.121 1.415 1.00 0.00 C ATOM 643 C LEU A 44 1.214 -1.682 2.500 1.00 0.00 C ATOM 644 O LEU A 44 1.109 -2.852 2.870 1.00 0.00 O ATOM 645 CB LEU A 44 -1.162 -1.381 1.777 1.00 0.00 C ATOM 646 CG LEU A 44 -2.195 -0.993 0.720 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.563 -1.554 1.078 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.261 0.521 0.569 1.00 0.00 C ATOM 0 H LEU A 44 -0.004 -2.476 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 44 0.466 -0.046 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.278 -2.442 1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.390 -0.839 2.695 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.888 -1.421 -0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.285 -1.267 0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.507 -2.641 1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.878 -1.156 2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.002 0.779 -0.188 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.544 0.970 1.521 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.285 0.899 0.265 1.00 0.00 H new ATOM 660 N ILE A 45 2.108 -0.839 3.009 1.00 0.00 N ATOM 661 CA ILE A 45 3.035 -1.251 4.055 1.00 0.00 C ATOM 662 C ILE A 45 2.436 -1.033 5.439 1.00 0.00 C ATOM 663 O ILE A 45 2.348 -1.961 6.243 1.00 0.00 O ATOM 664 CB ILE A 45 4.368 -0.485 3.958 1.00 0.00 C ATOM 665 CG1 ILE A 45 4.849 -0.436 2.506 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.418 -1.133 4.847 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.698 0.776 2.192 1.00 0.00 C ATOM 0 H ILE A 45 2.209 0.132 2.714 1.00 0.00 H new ATOM 0 HA ILE A 45 3.224 -2.314 3.908 1.00 0.00 H new ATOM 0 HB ILE A 45 4.208 0.536 4.303 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.423 -1.337 2.291 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.983 -0.444 1.844 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.354 -0.580 4.767 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.076 -1.121 5.882 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.577 -2.164 4.530 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.003 0.745 1.146 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.120 1.682 2.375 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.583 0.775 2.829 1.00 0.00 H new ATOM 679 N ARG A 46 2.022 0.201 5.711 1.00 0.00 N ATOM 680 CA ARG A 46 1.429 0.542 6.998 1.00 0.00 C ATOM 681 C ARG A 46 0.250 1.493 6.820 1.00 0.00 C ATOM 682 O ARG A 46 0.429 2.674 6.523 1.00 0.00 O ATOM 683 CB ARG A 46 2.477 1.180 7.914 1.00 0.00 C ATOM 684 CG ARG A 46 3.602 0.234 8.301 1.00 0.00 C ATOM 685 CD ARG A 46 4.533 0.865 9.325 1.00 0.00 C ATOM 686 NE ARG A 46 3.828 1.240 10.548 1.00 0.00 N ATOM 687 CZ ARG A 46 3.186 2.393 10.704 1.00 0.00 C ATOM 688 NH1 ARG A 46 3.161 3.279 9.719 1.00 0.00 N ATOM 689 NH2 ARG A 46 2.568 2.660 11.847 1.00 0.00 N ATOM 0 H ARG A 46 2.087 0.981 5.057 1.00 0.00 H new ATOM 0 HA ARG A 46 1.066 -0.378 7.456 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.901 2.051 7.415 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.987 1.538 8.819 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.182 -0.686 8.708 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.170 -0.041 7.412 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.333 0.165 9.568 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.003 1.748 8.892 1.00 0.00 H new ATOM 0 HE ARG A 46 3.828 0.580 11.326 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.635 3.077 8.839 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.668 4.163 9.841 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.585 1.980 12.607 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.076 3.545 11.966 1.00 0.00 H new ATOM 703 N LYS A 47 -0.958 0.969 7.000 1.00 0.00 N ATOM 704 CA LYS A 47 -2.169 1.771 6.860 1.00 0.00 C ATOM 705 C LYS A 47 -2.173 2.928 7.853 1.00 0.00 C ATOM 706 O LYS A 47 -2.534 2.759 9.017 1.00 0.00 O ATOM 707 CB LYS A 47 -3.409 0.898 7.071 1.00 0.00 C ATOM 708 CG LYS A 47 -4.697 1.694 7.194 1.00 0.00 C ATOM 709 CD LYS A 47 -5.772 0.904 7.923 1.00 0.00 C ATOM 710 CE LYS A 47 -7.095 1.652 7.942 1.00 0.00 C ATOM 711 NZ LYS A 47 -8.118 0.948 8.765 1.00 0.00 N ATOM 0 H LYS A 47 -1.125 -0.007 7.243 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.189 2.183 5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.500 0.202 6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.273 0.300 7.972 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.502 2.624 7.728 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.054 1.966 6.201 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.906 -0.063 7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.450 0.706 8.945 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.939 2.656 8.337 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.464 1.764 6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.006 1.489 8.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.286 -0.001 8.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.778 0.863 9.744 1.00 0.00 H new ATOM 725 N VAL A 48 -1.771 4.105 7.384 1.00 0.00 N ATOM 726 CA VAL A 48 -1.731 5.292 8.230 1.00 0.00 C ATOM 727 C VAL A 48 -3.014 5.430 9.043 1.00 0.00 C ATOM 728 O VAL A 48 -2.996 5.340 10.270 1.00 0.00 O ATOM 729 CB VAL A 48 -1.525 6.570 7.395 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.496 7.796 8.294 1.00 0.00 C ATOM 731 CG2 VAL A 48 -0.247 6.469 6.575 1.00 0.00 C ATOM 0 H VAL A 48 -1.468 4.262 6.423 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.886 5.170 8.907 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.364 6.674 6.707 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.350 8.689 7.687 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.440 7.874 8.833 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.677 7.704 9.008 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.117 7.380 5.991 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.605 6.341 7.243 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.313 5.613 5.903 1.00 0.00 H new ATOM 741 N ASN A 49 -4.126 5.651 8.349 1.00 0.00 N ATOM 742 CA ASN A 49 -5.419 5.803 9.007 1.00 0.00 C ATOM 743 C ASN A 49 -6.552 5.357 8.087 1.00 0.00 C ATOM 744 O ASN A 49 -6.320 4.981 6.940 1.00 0.00 O ATOM 745 CB ASN A 49 -5.632 7.257 9.430 1.00 0.00 C ATOM 746 CG ASN A 49 -5.005 7.566 10.775 1.00 0.00 C ATOM 747 OD1 ASN A 49 -5.138 6.796 11.727 1.00 0.00 O ATOM 748 ND2 ASN A 49 -4.316 8.698 10.860 1.00 0.00 N ATOM 0 H ASN A 49 -4.158 5.729 7.332 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.424 5.170 9.894 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -5.208 7.918 8.674 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.701 7.467 9.474 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.871 8.959 11.740 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -4.232 9.306 10.045 1.00 0.00 H new ATOM 755 N GLU A 50 -7.777 5.402 8.602 1.00 0.00 N ATOM 756 CA GLU A 50 -8.946 5.003 7.827 1.00 0.00 C ATOM 757 C GLU A 50 -9.050 5.818 6.541 1.00 0.00 C ATOM 758 O GLU A 50 -9.626 5.367 5.553 1.00 0.00 O ATOM 759 CB GLU A 50 -10.219 5.175 8.658 1.00 0.00 C ATOM 760 CG GLU A 50 -10.407 6.582 9.199 1.00 0.00 C ATOM 761 CD GLU A 50 -11.617 6.702 10.106 1.00 0.00 C ATOM 762 OE1 GLU A 50 -12.721 6.977 9.592 1.00 0.00 O ATOM 763 OE2 GLU A 50 -11.458 6.520 11.332 1.00 0.00 O ATOM 0 H GLU A 50 -7.985 5.710 9.552 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.833 3.952 7.562 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.081 4.912 8.045 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.196 4.474 9.492 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.514 6.878 9.750 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.512 7.277 8.366 1.00 0.00 H new ATOM 770 N ASN A 51 -8.488 7.023 6.564 1.00 0.00 N ATOM 771 CA ASN A 51 -8.519 7.902 5.401 1.00 0.00 C ATOM 772 C ASN A 51 -7.152 7.957 4.723 1.00 0.00 C ATOM 773 O ASN A 51 -7.037 7.735 3.518 1.00 0.00 O ATOM 774 CB ASN A 51 -8.953 9.310 5.812 1.00 0.00 C ATOM 775 CG ASN A 51 -10.462 9.468 5.831 1.00 0.00 C ATOM 776 OD1 ASN A 51 -11.093 9.636 4.787 1.00 0.00 O ATOM 777 ND2 ASN A 51 -11.046 9.414 7.022 1.00 0.00 N ATOM 0 H ASN A 51 -8.006 7.412 7.375 1.00 0.00 H new ATOM 0 HA ASN A 51 -9.241 7.498 4.691 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.554 9.536 6.801 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.523 10.036 5.122 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -12.058 9.513 7.099 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -10.482 9.273 7.860 1.00 0.00 H new ATOM 784 N TRP A 52 -6.122 8.251 5.508 1.00 0.00 N ATOM 785 CA TRP A 52 -4.763 8.335 4.984 1.00 0.00 C ATOM 786 C TRP A 52 -4.127 6.952 4.900 1.00 0.00 C ATOM 787 O TRP A 52 -4.487 6.046 5.651 1.00 0.00 O ATOM 788 CB TRP A 52 -3.910 9.250 5.864 1.00 0.00 C ATOM 789 CG TRP A 52 -4.352 10.681 5.837 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.313 11.257 6.617 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.850 11.717 4.985 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.440 12.589 6.301 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.552 12.895 5.304 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.874 11.764 3.986 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.309 14.104 4.657 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.634 12.964 3.345 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.348 14.121 3.683 1.00 0.00 C ATOM 0 H TRP A 52 -6.201 8.435 6.508 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.813 8.754 3.979 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.942 8.887 6.891 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.872 9.192 5.537 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.889 10.742 7.372 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.090 13.243 6.738 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.317 10.878 3.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.860 14.997 4.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.883 13.011 2.570 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.136 15.044 3.165 1.00 0.00 H new ATOM 808 N TYR A 53 -3.180 6.797 3.982 1.00 0.00 N ATOM 809 CA TYR A 53 -2.495 5.521 3.799 1.00 0.00 C ATOM 810 C TYR A 53 -1.019 5.737 3.481 1.00 0.00 C ATOM 811 O TYR A 53 -0.587 6.860 3.218 1.00 0.00 O ATOM 812 CB TYR A 53 -3.157 4.719 2.677 1.00 0.00 C ATOM 813 CG TYR A 53 -4.372 3.939 3.127 1.00 0.00 C ATOM 814 CD1 TYR A 53 -5.619 4.545 3.210 1.00 0.00 C ATOM 815 CD2 TYR A 53 -4.272 2.596 3.469 1.00 0.00 C ATOM 816 CE1 TYR A 53 -6.732 3.836 3.621 1.00 0.00 C ATOM 817 CE2 TYR A 53 -5.379 1.880 3.880 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.607 2.503 3.955 1.00 0.00 C ATOM 819 OH TYR A 53 -7.713 1.794 4.363 1.00 0.00 O ATOM 0 H TYR A 53 -2.869 7.537 3.353 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.570 4.960 4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.448 5.400 1.878 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.427 4.028 2.256 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.721 5.588 2.949 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -3.312 2.104 3.412 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -7.694 4.323 3.680 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -5.283 0.837 4.142 1.00 0.00 H new ATOM 0 HH TYR A 53 -7.455 0.869 4.560 1.00 0.00 H new ATOM 829 N GLU A 54 -0.249 4.653 3.507 1.00 0.00 N ATOM 830 CA GLU A 54 1.179 4.723 3.222 1.00 0.00 C ATOM 831 C GLU A 54 1.631 3.516 2.405 1.00 0.00 C ATOM 832 O GLU A 54 1.623 2.386 2.892 1.00 0.00 O ATOM 833 CB GLU A 54 1.978 4.799 4.526 1.00 0.00 C ATOM 834 CG GLU A 54 3.483 4.751 4.320 1.00 0.00 C ATOM 835 CD GLU A 54 4.255 5.172 5.555 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.490 6.387 5.723 1.00 0.00 O ATOM 837 OE2 GLU A 54 4.622 4.287 6.355 1.00 0.00 O ATOM 0 H GLU A 54 -0.591 3.716 3.723 1.00 0.00 H new ATOM 0 HA GLU A 54 1.363 5.624 2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.720 5.721 5.047 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.682 3.973 5.173 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.776 3.739 4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.753 5.402 3.488 1.00 0.00 H new ATOM 844 N GLY A 55 2.024 3.766 1.160 1.00 0.00 N ATOM 845 CA GLY A 55 2.473 2.691 0.295 1.00 0.00 C ATOM 846 C GLY A 55 3.766 3.025 -0.423 1.00 0.00 C ATOM 847 O GLY A 55 4.465 3.966 -0.047 1.00 0.00 O ATOM 0 H GLY A 55 2.039 4.693 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.613 1.787 0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.699 2.473 -0.440 1.00 0.00 H new ATOM 851 N ARG A 56 4.085 2.251 -1.454 1.00 0.00 N ATOM 852 CA ARG A 56 5.305 2.469 -2.224 1.00 0.00 C ATOM 853 C ARG A 56 5.215 1.792 -3.587 1.00 0.00 C ATOM 854 O ARG A 56 4.925 0.599 -3.682 1.00 0.00 O ATOM 855 CB ARG A 56 6.517 1.937 -1.457 1.00 0.00 C ATOM 856 CG ARG A 56 6.637 0.422 -1.482 1.00 0.00 C ATOM 857 CD ARG A 56 7.436 -0.054 -2.685 1.00 0.00 C ATOM 858 NE ARG A 56 8.865 -0.137 -2.396 1.00 0.00 N ATOM 859 CZ ARG A 56 9.431 -1.166 -1.775 1.00 0.00 C ATOM 860 NH1 ARG A 56 8.692 -2.194 -1.381 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.738 -1.168 -1.550 1.00 0.00 N ATOM 0 H ARG A 56 3.517 1.468 -1.776 1.00 0.00 H new ATOM 0 HA ARG A 56 5.422 3.542 -2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.423 2.372 -1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.456 2.271 -0.421 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.118 0.079 -0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.642 -0.022 -1.506 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.072 -1.033 -2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.274 0.628 -3.520 1.00 0.00 H new ATOM 0 HE ARG A 56 9.461 0.638 -2.687 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.687 -2.196 -1.555 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.129 -2.983 -0.904 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.309 -0.379 -1.854 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.172 -1.958 -1.073 1.00 0.00 H new ATOM 875 N ILE A 57 5.465 2.562 -4.641 1.00 0.00 N ATOM 876 CA ILE A 57 5.413 2.036 -6.000 1.00 0.00 C ATOM 877 C ILE A 57 6.540 1.037 -6.248 1.00 0.00 C ATOM 878 O ILE A 57 7.601 1.395 -6.761 1.00 0.00 O ATOM 879 CB ILE A 57 5.505 3.165 -7.044 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.338 4.140 -6.875 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.518 2.585 -8.451 1.00 0.00 C ATOM 882 CD1 ILE A 57 2.986 3.520 -7.148 1.00 0.00 C ATOM 0 H ILE A 57 5.705 3.551 -4.580 1.00 0.00 H new ATOM 0 HA ILE A 57 4.453 1.530 -6.106 1.00 0.00 H new ATOM 0 HB ILE A 57 6.436 3.710 -6.888 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.349 4.534 -5.859 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.482 4.986 -7.547 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.583 3.395 -9.178 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.378 1.925 -8.565 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.602 2.019 -8.620 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.207 4.270 -7.009 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.955 3.151 -8.173 1.00 0.00 H new ATOM 0 HD13 ILE A 57 2.820 2.692 -6.459 1.00 0.00 H new ATOM 894 N THR A 58 6.301 -0.218 -5.880 1.00 0.00 N ATOM 895 CA THR A 58 7.295 -1.269 -6.062 1.00 0.00 C ATOM 896 C THR A 58 8.003 -1.129 -7.405 1.00 0.00 C ATOM 897 O THR A 58 7.448 -1.467 -8.449 1.00 0.00 O ATOM 898 CB THR A 58 6.655 -2.667 -5.974 1.00 0.00 C ATOM 899 OG1 THR A 58 7.649 -3.675 -6.192 1.00 0.00 O ATOM 900 CG2 THR A 58 5.541 -2.817 -6.999 1.00 0.00 C ATOM 0 H THR A 58 5.428 -0.531 -5.454 1.00 0.00 H new ATOM 0 HA THR A 58 8.023 -1.160 -5.258 1.00 0.00 H new ATOM 0 HB THR A 58 6.229 -2.786 -4.978 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.235 -4.561 -6.133 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.104 -3.812 -6.918 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.772 -2.067 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.948 -2.680 -8.001 1.00 0.00 H new ATOM 908 N GLY A 59 9.235 -0.630 -7.370 1.00 0.00 N ATOM 909 CA GLY A 59 10.000 -0.455 -8.591 1.00 0.00 C ATOM 910 C GLY A 59 10.586 0.937 -8.714 1.00 0.00 C ATOM 911 O GLY A 59 11.739 1.101 -9.113 1.00 0.00 O ATOM 0 H GLY A 59 9.717 -0.344 -6.518 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.806 -1.189 -8.620 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.358 -0.653 -9.450 1.00 0.00 H new ATOM 915 N THR A 60 9.790 1.946 -8.371 1.00 0.00 N ATOM 916 CA THR A 60 10.235 3.331 -8.448 1.00 0.00 C ATOM 917 C THR A 60 10.421 3.926 -7.057 1.00 0.00 C ATOM 918 O THR A 60 9.637 3.658 -6.147 1.00 0.00 O ATOM 919 CB THR A 60 9.237 4.199 -9.237 1.00 0.00 C ATOM 920 OG1 THR A 60 7.929 4.082 -8.667 1.00 0.00 O ATOM 921 CG2 THR A 60 9.198 3.785 -10.699 1.00 0.00 C ATOM 0 H THR A 60 8.833 1.829 -8.037 1.00 0.00 H new ATOM 0 HA THR A 60 11.192 3.327 -8.970 1.00 0.00 H new ATOM 0 HB THR A 60 9.566 5.236 -9.179 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.289 4.587 -9.211 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.486 4.412 -11.236 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.189 3.904 -11.137 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.891 2.742 -10.774 1.00 0.00 H new ATOM 929 N GLY A 61 11.463 4.737 -6.898 1.00 0.00 N ATOM 930 CA GLY A 61 11.731 5.358 -5.615 1.00 0.00 C ATOM 931 C GLY A 61 10.474 5.884 -4.951 1.00 0.00 C ATOM 932 O GLY A 61 10.415 6.004 -3.727 1.00 0.00 O ATOM 0 H GLY A 61 12.126 4.975 -7.636 1.00 0.00 H new ATOM 0 HA2 GLY A 61 12.209 4.633 -4.957 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.436 6.178 -5.752 1.00 0.00 H new ATOM 936 N ARG A 62 9.468 6.200 -5.760 1.00 0.00 N ATOM 937 CA ARG A 62 8.207 6.719 -5.243 1.00 0.00 C ATOM 938 C ARG A 62 7.767 5.944 -4.004 1.00 0.00 C ATOM 939 O ARG A 62 7.646 4.720 -4.036 1.00 0.00 O ATOM 940 CB ARG A 62 7.121 6.641 -6.317 1.00 0.00 C ATOM 941 CG ARG A 62 7.206 7.754 -7.350 1.00 0.00 C ATOM 942 CD ARG A 62 8.229 7.436 -8.429 1.00 0.00 C ATOM 943 NE ARG A 62 8.190 8.402 -9.523 1.00 0.00 N ATOM 944 CZ ARG A 62 8.795 9.584 -9.481 1.00 0.00 C ATOM 945 NH1 ARG A 62 9.483 9.943 -8.406 1.00 0.00 N ATOM 946 NH2 ARG A 62 8.713 10.409 -10.518 1.00 0.00 N ATOM 0 H ARG A 62 9.501 6.106 -6.775 1.00 0.00 H new ATOM 0 HA ARG A 62 8.359 7.762 -4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.192 5.679 -6.825 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.143 6.676 -5.837 1.00 0.00 H new ATOM 0 HG2 ARG A 62 6.228 7.903 -7.807 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.473 8.689 -6.858 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.227 7.425 -7.990 1.00 0.00 H new ATOM 0 HD3 ARG A 62 8.043 6.436 -8.822 1.00 0.00 H new ATOM 0 HE ARG A 62 7.670 8.156 -10.365 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.549 9.311 -7.608 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.946 10.851 -8.377 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.185 10.135 -11.347 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.178 11.317 -10.486 1.00 0.00 H new ATOM 960 N GLN A 63 7.532 6.667 -2.914 1.00 0.00 N ATOM 961 CA GLN A 63 7.107 6.047 -1.664 1.00 0.00 C ATOM 962 C GLN A 63 6.685 7.104 -0.649 1.00 0.00 C ATOM 963 O GLN A 63 7.467 7.983 -0.291 1.00 0.00 O ATOM 964 CB GLN A 63 8.235 5.190 -1.086 1.00 0.00 C ATOM 965 CG GLN A 63 8.008 4.780 0.360 1.00 0.00 C ATOM 966 CD GLN A 63 9.158 3.969 0.924 1.00 0.00 C ATOM 967 OE1 GLN A 63 10.326 4.281 0.690 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.833 2.922 1.673 1.00 0.00 N ATOM 0 H GLN A 63 7.628 7.682 -2.871 1.00 0.00 H new ATOM 0 HA GLN A 63 6.249 5.410 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.348 4.294 -1.696 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.172 5.743 -1.155 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.865 5.673 0.969 1.00 0.00 H new ATOM 0 HG3 GLN A 63 7.089 4.197 0.429 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.852 2.700 1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 63 9.565 2.340 2.080 1.00 0.00 H new ATOM 977 N GLY A 64 5.441 7.010 -0.187 1.00 0.00 N ATOM 978 CA GLY A 64 4.936 7.966 0.782 1.00 0.00 C ATOM 979 C GLY A 64 3.502 7.680 1.184 1.00 0.00 C ATOM 980 O GLY A 64 3.056 6.533 1.146 1.00 0.00 O ATOM 0 H GLY A 64 4.775 6.290 -0.466 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.569 7.949 1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.000 8.971 0.364 1.00 0.00 H new ATOM 984 N ILE A 65 2.780 8.725 1.572 1.00 0.00 N ATOM 985 CA ILE A 65 1.388 8.581 1.983 1.00 0.00 C ATOM 986 C ILE A 65 0.445 9.192 0.952 1.00 0.00 C ATOM 987 O ILE A 65 0.853 10.012 0.131 1.00 0.00 O ATOM 988 CB ILE A 65 1.134 9.241 3.351 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.412 10.745 3.275 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.997 8.592 4.421 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.581 11.562 4.239 1.00 0.00 C ATOM 0 H ILE A 65 3.135 9.680 1.611 1.00 0.00 H new ATOM 0 HA ILE A 65 1.191 7.512 2.063 1.00 0.00 H new ATOM 0 HB ILE A 65 0.087 9.096 3.619 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.468 10.922 3.478 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.220 11.091 2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.806 9.070 5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.756 7.531 4.489 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.049 8.709 4.161 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.830 12.618 4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.477 11.415 4.022 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.790 11.243 5.260 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.820 8.786 1.004 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.823 9.294 0.075 1.00 0.00 C ATOM 1005 C PHE A 66 -3.231 8.989 0.577 1.00 0.00 C ATOM 1006 O PHE A 66 -3.453 8.067 1.362 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.620 8.683 -1.312 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.322 7.210 -1.281 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.320 6.294 -0.996 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.042 6.745 -1.537 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.049 4.939 -0.967 1.00 0.00 C ATOM 1012 CE2 PHE A 66 0.235 5.391 -1.509 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.770 4.486 -1.222 1.00 0.00 C ATOM 0 H PHE A 66 -1.174 8.108 1.679 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.706 10.376 0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.516 8.852 -1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.801 9.201 -1.812 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.322 6.642 -0.794 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.747 7.448 -1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -2.837 4.235 -0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.236 5.040 -1.711 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.555 3.428 -1.197 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.209 9.783 0.113 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.613 9.618 0.500 1.00 0.00 C ATOM 1025 C PRO A 67 -6.231 8.352 -0.082 1.00 0.00 C ATOM 1026 O PRO A 67 -6.148 8.107 -1.285 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.290 10.861 -0.083 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.422 11.264 -1.225 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.019 10.902 -0.825 1.00 0.00 C ATOM 0 HA PRO A 67 -5.729 9.519 1.579 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.304 10.640 -0.415 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.363 11.656 0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.713 10.746 -2.139 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.508 12.332 -1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.419 10.607 -1.686 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.507 11.740 -0.352 1.00 0.00 H new ATOM 1037 N ALA A 68 -6.849 7.550 0.779 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.484 6.311 0.347 1.00 0.00 C ATOM 1039 C ALA A 68 -8.514 6.571 -0.745 1.00 0.00 C ATOM 1040 O ALA A 68 -8.462 5.969 -1.817 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.134 5.611 1.532 1.00 0.00 C ATOM 0 H ALA A 68 -6.923 7.736 1.779 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.712 5.663 -0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.605 4.687 1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.375 5.380 2.279 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.889 6.264 1.971 1.00 0.00 H new ATOM 1047 N SER A 69 -9.450 7.474 -0.467 1.00 0.00 N ATOM 1048 CA SER A 69 -10.495 7.811 -1.426 1.00 0.00 C ATOM 1049 C SER A 69 -9.944 7.826 -2.849 1.00 0.00 C ATOM 1050 O SER A 69 -10.623 7.426 -3.794 1.00 0.00 O ATOM 1051 CB SER A 69 -11.106 9.173 -1.090 1.00 0.00 C ATOM 1052 OG SER A 69 -11.774 9.137 0.159 1.00 0.00 O ATOM 0 H SER A 69 -9.505 7.985 0.414 1.00 0.00 H new ATOM 0 HA SER A 69 -11.270 7.047 -1.363 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.323 9.931 -1.066 1.00 0.00 H new ATOM 0 HB3 SER A 69 -11.807 9.464 -1.873 1.00 0.00 H new ATOM 0 HG SER A 69 -12.154 10.019 0.352 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.708 8.290 -2.992 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.064 8.360 -4.298 1.00 0.00 C ATOM 1060 C TYR A 70 -7.748 6.964 -4.825 1.00 0.00 C ATOM 1061 O TYR A 70 -7.950 6.672 -6.004 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.781 9.188 -4.215 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.026 10.677 -4.122 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.819 11.209 -3.112 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.465 11.552 -5.044 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.046 12.569 -3.024 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.686 12.914 -4.963 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.478 13.417 -3.952 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.700 14.773 -3.867 1.00 0.00 O ATOM 0 H TYR A 70 -8.132 8.623 -2.219 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.755 8.842 -4.989 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.208 8.868 -3.345 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.169 8.983 -5.093 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.265 10.548 -2.384 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -5.846 11.161 -5.838 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.665 12.966 -2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.241 13.580 -5.687 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.228 15.228 -4.595 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.250 6.103 -3.943 1.00 0.00 N ATOM 1080 CA VAL A 71 -6.907 4.737 -4.316 1.00 0.00 C ATOM 1081 C VAL A 71 -8.028 3.770 -3.953 1.00 0.00 C ATOM 1082 O VAL A 71 -8.991 4.144 -3.283 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.607 4.277 -3.630 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.461 5.218 -3.973 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.801 4.187 -2.125 1.00 0.00 C ATOM 0 H VAL A 71 -7.075 6.329 -2.964 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.761 4.732 -5.396 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.354 3.283 -4.000 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.551 4.878 -3.480 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.308 5.226 -5.052 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.703 6.225 -3.633 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.872 3.861 -1.657 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.079 5.166 -1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.591 3.470 -1.902 1.00 0.00 H new ATOM 1095 N GLN A 72 -7.897 2.525 -4.402 1.00 0.00 N ATOM 1096 CA GLN A 72 -8.901 1.504 -4.124 1.00 0.00 C ATOM 1097 C GLN A 72 -8.354 0.449 -3.167 1.00 0.00 C ATOM 1098 O GLN A 72 -7.318 -0.163 -3.428 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.359 0.841 -5.424 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.371 -0.272 -5.216 1.00 0.00 C ATOM 1101 CD GLN A 72 -10.469 -1.203 -6.409 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -9.464 -1.518 -7.048 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -11.681 -1.650 -6.715 1.00 0.00 N ATOM 0 H GLN A 72 -7.107 2.200 -4.959 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.755 1.990 -3.652 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -9.794 1.599 -6.075 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.489 0.437 -5.942 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.096 -0.848 -4.332 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.350 0.165 -5.019 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.486 -1.363 -6.158 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -11.807 -2.280 -7.507 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.057 0.242 -2.059 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.642 -0.741 -1.064 1.00 0.00 C ATOM 1114 C VAL A 73 -9.263 -2.104 -1.345 1.00 0.00 C ATOM 1115 O VAL A 73 -10.483 -2.258 -1.324 1.00 0.00 O ATOM 1116 CB VAL A 73 -9.031 -0.296 0.359 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.632 -1.352 1.377 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.394 1.045 0.691 1.00 0.00 C ATOM 0 H VAL A 73 -9.916 0.741 -1.827 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.557 -0.819 -1.130 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.114 -0.178 0.400 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.915 -1.020 2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.141 -2.288 1.148 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.554 -1.506 1.338 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.680 1.344 1.700 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.309 0.957 0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.736 1.796 -0.021 1.00 0.00 H new ATOM 1128 N SER A 74 -8.412 -3.091 -1.608 1.00 0.00 N ATOM 1129 CA SER A 74 -8.877 -4.443 -1.897 1.00 0.00 C ATOM 1130 C SER A 74 -8.521 -5.395 -0.760 1.00 0.00 C ATOM 1131 O SER A 74 -9.344 -6.206 -0.334 1.00 0.00 O ATOM 1132 CB SER A 74 -8.267 -4.945 -3.208 1.00 0.00 C ATOM 1133 OG SER A 74 -9.089 -5.929 -3.809 1.00 0.00 O ATOM 0 H SER A 74 -7.398 -2.980 -1.627 1.00 0.00 H new ATOM 0 HA SER A 74 -9.962 -4.414 -1.996 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.134 -4.109 -3.895 1.00 0.00 H new ATOM 0 HB3 SER A 74 -7.278 -5.361 -3.017 1.00 0.00 H new ATOM 0 HG SER A 74 -8.678 -6.232 -4.646 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.289 -5.290 -0.272 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.823 -6.142 0.815 1.00 0.00 C ATOM 1141 C ARG A 75 -6.133 -5.315 1.896 1.00 0.00 C ATOM 1142 O ARG A 75 -4.963 -4.958 1.765 1.00 0.00 O ATOM 1143 CB ARG A 75 -5.863 -7.206 0.282 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.267 -8.088 1.368 1.00 0.00 C ATOM 1145 CD ARG A 75 -6.143 -9.299 1.644 1.00 0.00 C ATOM 1146 NE ARG A 75 -7.169 -9.016 2.645 1.00 0.00 N ATOM 1147 CZ ARG A 75 -6.946 -9.040 3.954 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -5.739 -9.333 4.419 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -7.931 -8.769 4.801 1.00 0.00 N ATOM 0 H ARG A 75 -6.596 -4.623 -0.612 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.691 -6.633 1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.392 -7.834 -0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.055 -6.715 -0.260 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -4.273 -8.418 1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -5.146 -7.509 2.283 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.619 -9.621 0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.521 -10.126 1.986 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.109 -8.787 2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -4.979 -9.541 3.771 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -5.570 -9.351 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.860 -8.542 4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.759 -8.788 5.806 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.868 -5.013 2.962 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.326 -4.227 4.064 1.00 0.00 C ATOM 1165 C GLU A 76 -5.119 -4.923 4.689 1.00 0.00 C ATOM 1166 O GLU A 76 -5.062 -6.149 4.790 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.400 -3.992 5.129 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.621 -3.253 4.609 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.547 -4.146 3.806 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.016 -5.163 4.357 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -9.801 -3.827 2.625 1.00 0.00 O ATOM 0 H GLU A 76 -7.839 -5.300 3.086 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.003 -3.266 3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.713 -4.954 5.535 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.966 -3.425 5.952 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.170 -2.830 5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.298 -2.418 3.987 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.132 -4.124 5.117 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.908 -4.640 5.737 1.00 0.00 C ATOM 1180 C PRO A 77 -3.163 -5.228 7.121 1.00 0.00 C ATOM 1181 O PRO A 77 -4.068 -4.791 7.834 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.013 -3.402 5.840 1.00 0.00 C ATOM 1183 CG PRO A 77 -2.958 -2.252 5.878 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.133 -2.653 5.028 1.00 0.00 C ATOM 0 HA PRO A 77 -2.470 -5.453 5.158 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.394 -3.435 6.736 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.337 -3.331 4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.271 -2.038 6.900 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.488 -1.348 5.492 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.064 -2.228 5.403 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.019 -2.313 3.999 1.00 0.00 H new