USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 447 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 GLN : amide:sc= -2.07 X(o=-2.1,f=-1.9!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0635 USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= -0.0252 (180deg=-0.211) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -1.17 F(o=-3.6!,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -132:sc= -0.533 (180deg=-1.67!) USER MOD Single : A 31 ASN : amide:sc= -0.666 K(o=-0.67,f=-1.7!) USER MOD Single : A 32 MET CE :methyl 138:sc= -0.12 (180deg=-0.559) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.166 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN :FLIP amide:sc=-0.00398 F(o=-1,f=-0.004) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 ASN : amide:sc= -2.08! X(o=-2.1!,f=-1.8) USER MOD Single : A 62 MET CE :methyl 156:sc= -0.285 (180deg=-1.04) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 264 N TYR A 16 -0.672 8.937 2.089 1.00 0.00 N ATOM 265 CA TYR A 16 -0.680 7.485 2.044 1.00 0.00 C ATOM 266 C TYR A 16 -1.784 6.985 1.121 1.00 0.00 C ATOM 267 O TYR A 16 -2.612 7.763 0.649 1.00 0.00 O ATOM 268 CB TYR A 16 -0.888 6.927 3.447 1.00 0.00 C ATOM 269 CG TYR A 16 0.373 6.398 4.090 1.00 0.00 C ATOM 270 CD1 TYR A 16 1.418 7.251 4.423 1.00 0.00 C ATOM 271 CD2 TYR A 16 0.518 5.044 4.370 1.00 0.00 C ATOM 272 CE1 TYR A 16 2.571 6.771 5.016 1.00 0.00 C ATOM 273 CE2 TYR A 16 1.667 4.557 4.962 1.00 0.00 C ATOM 274 CZ TYR A 16 2.690 5.424 5.283 1.00 0.00 C ATOM 275 OH TYR A 16 3.835 4.942 5.874 1.00 0.00 O ATOM 0 HA TYR A 16 0.280 7.143 1.656 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.306 7.710 4.080 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.625 6.125 3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.328 8.307 4.215 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.281 4.362 4.120 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.374 7.448 5.269 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.764 3.502 5.172 1.00 0.00 H new ATOM 0 HH TYR A 16 3.758 3.972 5.994 1.00 0.00 H new ATOM 285 N THR A 17 -1.792 5.681 0.867 1.00 0.00 N ATOM 286 CA THR A 17 -2.801 5.084 0.000 1.00 0.00 C ATOM 287 C THR A 17 -3.891 4.405 0.824 1.00 0.00 C ATOM 288 O THR A 17 -3.684 4.080 1.994 1.00 0.00 O ATOM 289 CB THR A 17 -2.183 4.071 -0.981 1.00 0.00 C ATOM 290 OG1 THR A 17 -3.186 3.588 -1.883 1.00 0.00 O ATOM 291 CG2 THR A 17 -1.562 2.902 -0.238 1.00 0.00 C ATOM 0 H THR A 17 -1.115 5.020 1.247 1.00 0.00 H new ATOM 0 HA THR A 17 -3.243 5.893 -0.581 1.00 0.00 H new ATOM 0 HB THR A 17 -1.400 4.579 -1.543 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.785 2.946 -2.505 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.133 2.202 -0.955 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.778 3.268 0.426 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.328 2.396 0.349 1.00 0.00 H new ATOM 299 N LYS A 18 -5.050 4.192 0.209 1.00 0.00 N ATOM 300 CA LYS A 18 -6.176 3.561 0.892 1.00 0.00 C ATOM 301 C LYS A 18 -5.884 2.097 1.218 1.00 0.00 C ATOM 302 O LYS A 18 -6.347 1.578 2.234 1.00 0.00 O ATOM 303 CB LYS A 18 -7.440 3.660 0.032 1.00 0.00 C ATOM 304 CG LYS A 18 -7.809 5.084 -0.353 1.00 0.00 C ATOM 305 CD LYS A 18 -8.110 5.937 0.869 1.00 0.00 C ATOM 306 CE LYS A 18 -8.557 7.336 0.475 1.00 0.00 C ATOM 307 NZ LYS A 18 -7.537 8.035 -0.353 1.00 0.00 N ATOM 0 H LYS A 18 -5.235 4.447 -0.761 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.334 4.092 1.831 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.298 3.073 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.273 3.212 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.991 5.532 -0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.679 5.070 -1.010 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.888 5.460 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.222 6.001 1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.494 7.275 -0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.756 7.920 1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.783 9.043 -0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.603 7.940 0.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.512 7.612 -1.303 1.00 0.00 H new ATOM 321 N TYR A 19 -5.119 1.437 0.354 1.00 0.00 N ATOM 322 CA TYR A 19 -4.776 0.032 0.552 1.00 0.00 C ATOM 323 C TYR A 19 -3.897 -0.156 1.783 1.00 0.00 C ATOM 324 O TYR A 19 -4.117 -1.062 2.586 1.00 0.00 O ATOM 325 CB TYR A 19 -4.055 -0.511 -0.681 1.00 0.00 C ATOM 326 CG TYR A 19 -4.237 -1.997 -0.879 1.00 0.00 C ATOM 327 CD1 TYR A 19 -5.357 -2.497 -1.530 1.00 0.00 C ATOM 328 CD2 TYR A 19 -3.291 -2.902 -0.413 1.00 0.00 C ATOM 329 CE1 TYR A 19 -5.530 -3.856 -1.712 1.00 0.00 C ATOM 330 CE2 TYR A 19 -3.457 -4.262 -0.591 1.00 0.00 C ATOM 331 CZ TYR A 19 -4.577 -4.734 -1.241 1.00 0.00 C ATOM 332 OH TYR A 19 -4.745 -6.088 -1.419 1.00 0.00 O ATOM 0 H TYR A 19 -4.725 1.852 -0.490 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.703 -0.520 0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.419 0.013 -1.565 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.991 -0.291 -0.596 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.106 -1.812 -1.900 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.412 -2.536 0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.407 -4.228 -2.220 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.713 -4.952 -0.222 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.983 -6.566 -1.030 1.00 0.00 H new ATOM 342 N GLN A 20 -2.894 0.702 1.918 1.00 0.00 N ATOM 343 CA GLN A 20 -1.974 0.638 3.047 1.00 0.00 C ATOM 344 C GLN A 20 -2.716 0.769 4.376 1.00 0.00 C ATOM 345 O GLN A 20 -2.630 -0.110 5.232 1.00 0.00 O ATOM 346 CB GLN A 20 -0.912 1.731 2.925 1.00 0.00 C ATOM 347 CG GLN A 20 0.304 1.305 2.118 1.00 0.00 C ATOM 348 CD GLN A 20 1.428 2.321 2.172 1.00 0.00 C ATOM 349 OE1 GLN A 20 1.422 3.263 1.237 1.00 0.00 O flip ATOM 350 NE2 GLN A 20 2.293 2.259 3.046 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.696 1.453 1.257 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.487 -0.337 3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.358 2.610 2.459 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.590 2.028 3.923 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.667 0.348 2.493 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.010 1.150 1.080 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.259 1.517 3.746 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.044 2.949 3.070 1.00 0.00 H new ATOM 359 N THR A 21 -3.444 1.869 4.538 1.00 0.00 N ATOM 360 CA THR A 21 -4.197 2.114 5.763 1.00 0.00 C ATOM 361 C THR A 21 -5.269 1.051 5.982 1.00 0.00 C ATOM 362 O THR A 21 -5.706 0.823 7.108 1.00 0.00 O ATOM 363 CB THR A 21 -4.868 3.500 5.738 1.00 0.00 C ATOM 364 OG1 THR A 21 -5.686 3.671 6.903 1.00 0.00 O ATOM 365 CG2 THR A 21 -5.720 3.661 4.488 1.00 0.00 C ATOM 0 H THR A 21 -3.529 2.605 3.837 1.00 0.00 H new ATOM 0 HA THR A 21 -3.481 2.074 6.583 1.00 0.00 H new ATOM 0 HB THR A 21 -4.086 4.259 5.730 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.108 4.555 6.880 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.185 4.647 4.489 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.091 3.558 3.603 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.495 2.894 4.474 1.00 0.00 H new ATOM 373 N LEU A 22 -5.686 0.402 4.898 1.00 0.00 N ATOM 374 CA LEU A 22 -6.714 -0.631 4.965 1.00 0.00 C ATOM 375 C LEU A 22 -6.273 -1.793 5.857 1.00 0.00 C ATOM 376 O LEU A 22 -6.981 -2.169 6.789 1.00 0.00 O ATOM 377 CB LEU A 22 -7.045 -1.119 3.545 1.00 0.00 C ATOM 378 CG LEU A 22 -7.250 -2.628 3.379 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.529 -3.082 4.066 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.275 -2.999 1.904 1.00 0.00 C ATOM 0 H LEU A 22 -5.326 0.575 3.960 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.612 -0.205 5.411 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.950 -0.612 3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.240 -0.807 2.879 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.413 -3.140 3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.651 -4.157 3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.472 -2.852 5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.381 -2.563 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.421 -4.074 1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.092 -2.473 1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.329 -2.716 1.442 1.00 0.00 H new ATOM 392 N GLU A 23 -5.104 -2.354 5.568 1.00 0.00 N ATOM 393 CA GLU A 23 -4.582 -3.475 6.345 1.00 0.00 C ATOM 394 C GLU A 23 -4.233 -3.048 7.767 1.00 0.00 C ATOM 395 O GLU A 23 -4.357 -3.833 8.710 1.00 0.00 O ATOM 396 CB GLU A 23 -3.352 -4.068 5.654 1.00 0.00 C ATOM 397 CG GLU A 23 -3.695 -5.030 4.530 1.00 0.00 C ATOM 398 CD GLU A 23 -4.431 -6.263 5.021 1.00 0.00 C ATOM 399 OE1 GLU A 23 -3.758 -7.252 5.380 1.00 0.00 O ATOM 400 OE2 GLU A 23 -5.678 -6.238 5.046 1.00 0.00 O ATOM 0 H GLU A 23 -4.500 -2.053 4.803 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.360 -4.236 6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.743 -3.257 5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.744 -4.588 6.394 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.309 -4.515 3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.778 -5.335 4.026 1.00 0.00 H new ATOM 407 N LEU A 24 -3.806 -1.800 7.917 1.00 0.00 N ATOM 408 CA LEU A 24 -3.430 -1.273 9.224 1.00 0.00 C ATOM 409 C LEU A 24 -4.645 -1.132 10.138 1.00 0.00 C ATOM 410 O LEU A 24 -4.570 -1.423 11.331 1.00 0.00 O ATOM 411 CB LEU A 24 -2.738 0.084 9.071 1.00 0.00 C ATOM 412 CG LEU A 24 -1.469 0.081 8.215 1.00 0.00 C ATOM 413 CD1 LEU A 24 -0.955 1.499 8.023 1.00 0.00 C ATOM 414 CD2 LEU A 24 -0.396 -0.793 8.848 1.00 0.00 C ATOM 0 H LEU A 24 -3.711 -1.134 7.150 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.739 -1.982 9.680 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.448 0.788 8.636 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.486 0.458 10.063 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.716 -0.334 7.238 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.052 1.479 7.412 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.717 2.098 7.525 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.726 1.938 8.994 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.498 -0.781 8.224 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.152 -0.409 9.839 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.764 -1.815 8.936 1.00 0.00 H new ATOM 426 N GLU A 25 -5.764 -0.687 9.572 1.00 0.00 N ATOM 427 CA GLU A 25 -6.986 -0.495 10.349 1.00 0.00 C ATOM 428 C GLU A 25 -7.731 -1.812 10.564 1.00 0.00 C ATOM 429 O GLU A 25 -8.438 -1.974 11.555 1.00 0.00 O ATOM 430 CB GLU A 25 -7.904 0.518 9.660 1.00 0.00 C ATOM 431 CG GLU A 25 -8.418 0.060 8.304 1.00 0.00 C ATOM 432 CD GLU A 25 -9.296 1.099 7.632 1.00 0.00 C ATOM 433 OE1 GLU A 25 -8.744 2.024 6.999 1.00 0.00 O ATOM 434 OE2 GLU A 25 -10.536 0.988 7.744 1.00 0.00 O ATOM 0 H GLU A 25 -5.850 -0.453 8.583 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.695 -0.110 11.326 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.755 0.724 10.310 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.364 1.457 9.535 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.571 -0.168 7.657 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.983 -0.864 8.427 1.00 0.00 H new ATOM 441 N LYS A 26 -7.566 -2.748 9.635 1.00 0.00 N ATOM 442 CA LYS A 26 -8.236 -4.042 9.732 1.00 0.00 C ATOM 443 C LYS A 26 -7.782 -4.822 10.962 1.00 0.00 C ATOM 444 O LYS A 26 -8.591 -5.466 11.631 1.00 0.00 O ATOM 445 CB LYS A 26 -7.978 -4.874 8.473 1.00 0.00 C ATOM 446 CG LYS A 26 -8.848 -4.483 7.289 1.00 0.00 C ATOM 447 CD LYS A 26 -10.314 -4.802 7.540 1.00 0.00 C ATOM 448 CE LYS A 26 -11.174 -4.428 6.344 1.00 0.00 C ATOM 449 NZ LYS A 26 -10.811 -5.215 5.134 1.00 0.00 N ATOM 0 H LYS A 26 -6.977 -2.637 8.810 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.304 -3.847 9.827 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.930 -4.773 8.191 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.146 -5.926 8.703 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.736 -3.417 7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.508 -5.010 6.398 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.426 -5.865 7.752 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.660 -4.263 8.422 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.224 -4.595 6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.061 -3.365 6.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.707 -4.574 4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.913 -5.713 5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.559 -5.909 4.934 1.00 0.00 H new ATOM 463 N GLU A 27 -6.487 -4.765 11.258 1.00 0.00 N ATOM 464 CA GLU A 27 -5.937 -5.483 12.404 1.00 0.00 C ATOM 465 C GLU A 27 -6.231 -4.763 13.715 1.00 0.00 C ATOM 466 O GLU A 27 -6.501 -5.400 14.733 1.00 0.00 O ATOM 467 CB GLU A 27 -4.428 -5.665 12.241 1.00 0.00 C ATOM 468 CG GLU A 27 -4.038 -6.413 10.976 1.00 0.00 C ATOM 469 CD GLU A 27 -2.538 -6.583 10.842 1.00 0.00 C ATOM 470 OE1 GLU A 27 -1.988 -7.519 11.459 1.00 0.00 O ATOM 471 OE2 GLU A 27 -1.912 -5.779 10.120 1.00 0.00 O ATOM 0 H GLU A 27 -5.801 -4.232 10.723 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.420 -6.460 12.440 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.951 -4.685 12.235 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.040 -6.203 13.106 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.513 -7.394 10.977 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.419 -5.875 10.108 1.00 0.00 H new ATOM 478 N PHE A 28 -6.177 -3.437 13.685 1.00 0.00 N ATOM 479 CA PHE A 28 -6.434 -2.628 14.874 1.00 0.00 C ATOM 480 C PHE A 28 -7.748 -3.024 15.547 1.00 0.00 C ATOM 481 O PHE A 28 -7.937 -2.793 16.743 1.00 0.00 O ATOM 482 CB PHE A 28 -6.463 -1.143 14.502 1.00 0.00 C ATOM 483 CG PHE A 28 -6.628 -0.227 15.681 1.00 0.00 C ATOM 484 CD1 PHE A 28 -5.539 0.115 16.465 1.00 0.00 C ATOM 485 CD2 PHE A 28 -7.872 0.295 16.003 1.00 0.00 C ATOM 486 CE1 PHE A 28 -5.685 0.959 17.549 1.00 0.00 C ATOM 487 CE2 PHE A 28 -8.024 1.139 17.086 1.00 0.00 C ATOM 488 CZ PHE A 28 -6.930 1.472 17.861 1.00 0.00 C ATOM 0 H PHE A 28 -5.957 -2.896 12.849 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.626 -2.809 15.583 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.538 -0.890 13.983 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -7.280 -0.969 13.801 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.564 -0.283 16.226 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.731 0.039 15.401 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.827 1.218 18.152 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -8.998 1.538 17.327 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.047 2.131 18.708 1.00 0.00 H new ATOM 498 N LEU A 29 -8.649 -3.626 14.776 1.00 0.00 N ATOM 499 CA LEU A 29 -9.954 -4.034 15.293 1.00 0.00 C ATOM 500 C LEU A 29 -9.847 -5.207 16.255 1.00 0.00 C ATOM 501 O LEU A 29 -10.195 -5.099 17.432 1.00 0.00 O ATOM 502 CB LEU A 29 -10.886 -4.401 14.134 1.00 0.00 C ATOM 503 CG LEU A 29 -10.762 -3.516 12.892 1.00 0.00 C ATOM 504 CD1 LEU A 29 -11.818 -3.885 11.862 1.00 0.00 C ATOM 505 CD2 LEU A 29 -10.870 -2.046 13.268 1.00 0.00 C ATOM 0 H LEU A 29 -8.500 -3.843 13.790 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.364 -3.188 15.845 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -10.691 -5.434 13.845 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -11.916 -4.358 14.489 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.780 -3.685 12.450 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.712 -3.244 10.987 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -11.690 -4.926 11.567 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.810 -3.750 12.293 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.779 -1.433 12.371 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.836 -1.861 13.738 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.072 -1.789 13.965 1.00 0.00 H new ATOM 517 N PHE A 30 -9.362 -6.323 15.744 1.00 0.00 N ATOM 518 CA PHE A 30 -9.217 -7.539 16.540 1.00 0.00 C ATOM 519 C PHE A 30 -7.765 -7.793 16.909 1.00 0.00 C ATOM 520 O PHE A 30 -7.427 -7.976 18.078 1.00 0.00 O ATOM 521 CB PHE A 30 -9.762 -8.737 15.765 1.00 0.00 C ATOM 522 CG PHE A 30 -9.961 -9.966 16.608 1.00 0.00 C ATOM 523 CD1 PHE A 30 -11.024 -10.051 17.494 1.00 0.00 C ATOM 524 CD2 PHE A 30 -9.087 -11.036 16.511 1.00 0.00 C ATOM 525 CE1 PHE A 30 -11.210 -11.181 18.268 1.00 0.00 C ATOM 526 CE2 PHE A 30 -9.268 -12.169 17.282 1.00 0.00 C ATOM 527 CZ PHE A 30 -10.331 -12.241 18.162 1.00 0.00 C ATOM 0 H PHE A 30 -9.058 -6.418 14.775 1.00 0.00 H new ATOM 0 HA PHE A 30 -9.785 -7.404 17.460 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -10.714 -8.461 15.311 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.077 -8.973 14.951 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -11.714 -9.225 17.580 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.254 -10.985 15.825 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -12.042 -11.235 18.955 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.580 -12.997 17.197 1.00 0.00 H new ATOM 0 HZ PHE A 30 -10.474 -13.125 18.766 1.00 0.00 H new ATOM 537 N ASN A 31 -6.919 -7.811 15.895 1.00 0.00 N ATOM 538 CA ASN A 31 -5.495 -8.054 16.084 1.00 0.00 C ATOM 539 C ASN A 31 -4.783 -6.804 16.585 1.00 0.00 C ATOM 540 O ASN A 31 -3.948 -6.229 15.887 1.00 0.00 O ATOM 541 CB ASN A 31 -4.857 -8.528 14.776 1.00 0.00 C ATOM 542 CG ASN A 31 -5.509 -9.785 14.236 1.00 0.00 C ATOM 543 OD1 ASN A 31 -5.103 -10.899 14.565 1.00 0.00 O ATOM 544 ND2 ASN A 31 -6.526 -9.611 13.401 1.00 0.00 N ATOM 0 H ASN A 31 -7.193 -7.659 14.924 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.388 -8.834 16.838 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.930 -7.735 14.031 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.796 -8.714 14.940 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.004 -10.420 13.004 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.829 -8.668 13.156 1.00 0.00 H new ATOM 551 N MET A 32 -5.126 -6.382 17.798 1.00 0.00 N ATOM 552 CA MET A 32 -4.517 -5.211 18.402 1.00 0.00 C ATOM 553 C MET A 32 -3.000 -5.368 18.451 1.00 0.00 C ATOM 554 O MET A 32 -2.258 -4.392 18.330 1.00 0.00 O ATOM 555 CB MET A 32 -5.075 -5.009 19.810 1.00 0.00 C ATOM 556 CG MET A 32 -6.594 -4.994 19.865 1.00 0.00 C ATOM 557 SD MET A 32 -7.231 -4.780 21.539 1.00 0.00 S ATOM 558 CE MET A 32 -6.613 -3.146 21.931 1.00 0.00 C ATOM 0 H MET A 32 -5.827 -6.839 18.381 1.00 0.00 H new ATOM 0 HA MET A 32 -4.753 -4.336 17.797 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.704 -5.804 20.457 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.696 -4.069 20.211 1.00 0.00 H new ATOM 0 HG2 MET A 32 -6.968 -4.188 19.233 1.00 0.00 H new ATOM 0 HG3 MET A 32 -6.977 -5.927 19.452 1.00 0.00 H new ATOM 0 HE1 MET A 32 -7.388 -2.578 22.446 1.00 0.00 H new ATOM 0 HE2 MET A 32 -5.738 -3.233 22.575 1.00 0.00 H new ATOM 0 HE3 MET A 32 -6.336 -2.631 21.011 1.00 0.00 H new ATOM 568 N TYR A 33 -2.551 -6.607 18.627 1.00 0.00 N ATOM 569 CA TYR A 33 -1.125 -6.910 18.677 1.00 0.00 C ATOM 570 C TYR A 33 -0.662 -7.495 17.349 1.00 0.00 C ATOM 571 O TYR A 33 -1.477 -7.938 16.539 1.00 0.00 O ATOM 572 CB TYR A 33 -0.827 -7.892 19.811 1.00 0.00 C ATOM 573 CG TYR A 33 -1.209 -7.373 21.177 1.00 0.00 C ATOM 574 CD1 TYR A 33 -0.313 -6.627 21.934 1.00 0.00 C ATOM 575 CD2 TYR A 33 -2.466 -7.625 21.710 1.00 0.00 C ATOM 576 CE1 TYR A 33 -0.661 -6.149 23.183 1.00 0.00 C ATOM 577 CE2 TYR A 33 -2.822 -7.150 22.957 1.00 0.00 C ATOM 578 CZ TYR A 33 -1.916 -6.413 23.690 1.00 0.00 C ATOM 579 OH TYR A 33 -2.268 -5.935 24.931 1.00 0.00 O ATOM 0 H TYR A 33 -3.157 -7.420 18.738 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.583 -5.983 18.863 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.361 -8.824 19.623 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.237 -8.128 19.806 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.670 -6.418 21.540 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.178 -8.203 21.139 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.047 -5.571 23.759 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.805 -7.355 23.356 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.186 -6.209 25.139 1.00 0.00 H new ATOM 589 N LEU A 34 0.648 -7.500 17.130 1.00 0.00 N ATOM 590 CA LEU A 34 1.211 -8.031 15.893 1.00 0.00 C ATOM 591 C LEU A 34 1.995 -9.311 16.145 1.00 0.00 C ATOM 592 O LEU A 34 2.944 -9.330 16.928 1.00 0.00 O ATOM 593 CB LEU A 34 2.107 -6.986 15.221 1.00 0.00 C ATOM 594 CG LEU A 34 1.395 -6.053 14.236 1.00 0.00 C ATOM 595 CD1 LEU A 34 1.003 -6.808 12.975 1.00 0.00 C ATOM 596 CD2 LEU A 34 0.168 -5.427 14.881 1.00 0.00 C ATOM 0 H LEU A 34 1.339 -7.144 17.790 1.00 0.00 H new ATOM 0 HA LEU A 34 0.382 -8.269 15.226 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.576 -6.380 15.996 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.908 -7.503 14.693 1.00 0.00 H new ATOM 0 HG LEU A 34 2.085 -5.255 13.962 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.498 -6.130 12.287 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.897 -7.209 12.498 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.332 -7.627 13.235 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.323 -4.768 14.165 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.524 -6.212 15.185 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.471 -4.851 15.756 1.00 0.00 H new ATOM 608 N THR A 35 1.585 -10.381 15.472 1.00 0.00 N ATOM 609 CA THR A 35 2.246 -11.675 15.605 1.00 0.00 C ATOM 610 C THR A 35 2.893 -12.091 14.288 1.00 0.00 C ATOM 611 O THR A 35 2.594 -11.526 13.238 1.00 0.00 O ATOM 612 CB THR A 35 1.260 -12.771 16.055 1.00 0.00 C ATOM 613 OG1 THR A 35 1.954 -14.008 16.247 1.00 0.00 O ATOM 614 CG2 THR A 35 0.152 -12.961 15.033 1.00 0.00 C ATOM 0 H THR A 35 0.795 -10.378 14.827 1.00 0.00 H new ATOM 0 HA THR A 35 3.016 -11.563 16.368 1.00 0.00 H new ATOM 0 HB THR A 35 0.812 -12.455 16.997 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.320 -14.698 16.534 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.529 -13.740 15.376 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.396 -12.027 14.913 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.585 -13.253 14.076 1.00 0.00 H new ATOM 622 N ARG A 36 3.777 -13.081 14.350 1.00 0.00 N ATOM 623 CA ARG A 36 4.473 -13.566 13.161 1.00 0.00 C ATOM 624 C ARG A 36 3.484 -13.953 12.066 1.00 0.00 C ATOM 625 O ARG A 36 3.753 -13.772 10.878 1.00 0.00 O ATOM 626 CB ARG A 36 5.346 -14.768 13.514 1.00 0.00 C ATOM 627 CG ARG A 36 6.409 -15.076 12.471 1.00 0.00 C ATOM 628 CD ARG A 36 7.334 -16.188 12.935 1.00 0.00 C ATOM 629 NE ARG A 36 8.355 -16.506 11.939 1.00 0.00 N ATOM 630 CZ ARG A 36 9.279 -17.448 12.106 1.00 0.00 C ATOM 631 NH1 ARG A 36 9.308 -18.163 13.224 1.00 0.00 N ATOM 632 NH2 ARG A 36 10.174 -17.678 11.155 1.00 0.00 N ATOM 0 H ARG A 36 4.030 -13.565 15.212 1.00 0.00 H new ATOM 0 HA ARG A 36 5.103 -12.759 12.788 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.832 -14.585 14.472 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.710 -15.644 13.642 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.930 -15.365 11.536 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.991 -14.178 12.266 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.817 -15.892 13.866 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.747 -17.081 13.150 1.00 0.00 H new ATOM 0 HE ARG A 36 8.359 -15.976 11.067 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.621 -17.991 13.958 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.018 -18.885 13.349 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.155 -17.132 10.294 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.882 -18.401 11.285 1.00 0.00 H new ATOM 646 N ASP A 37 2.341 -14.488 12.478 1.00 0.00 N ATOM 647 CA ASP A 37 1.308 -14.904 11.536 1.00 0.00 C ATOM 648 C ASP A 37 0.789 -13.716 10.732 1.00 0.00 C ATOM 649 O ASP A 37 0.885 -13.696 9.504 1.00 0.00 O ATOM 650 CB ASP A 37 0.149 -15.573 12.278 1.00 0.00 C ATOM 651 CG ASP A 37 0.601 -16.753 13.116 1.00 0.00 C ATOM 652 OD1 ASP A 37 0.852 -17.831 12.536 1.00 0.00 O ATOM 653 OD2 ASP A 37 0.705 -16.599 14.351 1.00 0.00 O ATOM 0 H ASP A 37 2.106 -14.644 13.458 1.00 0.00 H new ATOM 0 HA ASP A 37 1.753 -15.621 10.846 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.338 -14.840 12.921 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.596 -15.908 11.556 1.00 0.00 H new ATOM 658 N ARG A 38 0.241 -12.730 11.433 1.00 0.00 N ATOM 659 CA ARG A 38 -0.299 -11.538 10.789 1.00 0.00 C ATOM 660 C ARG A 38 0.788 -10.760 10.055 1.00 0.00 C ATOM 661 O ARG A 38 0.694 -10.550 8.849 1.00 0.00 O ATOM 662 CB ARG A 38 -0.981 -10.638 11.821 1.00 0.00 C ATOM 663 CG ARG A 38 -2.359 -11.126 12.241 1.00 0.00 C ATOM 664 CD ARG A 38 -3.348 -11.068 11.086 1.00 0.00 C ATOM 665 NE ARG A 38 -4.702 -11.416 11.507 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.653 -11.830 10.673 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.399 -11.954 9.379 1.00 0.00 N ATOM 668 NH2 ARG A 38 -6.862 -12.122 11.136 1.00 0.00 N ATOM 0 H ARG A 38 0.159 -12.733 12.450 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.036 -11.863 10.055 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.346 -10.566 12.704 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.071 -9.632 11.410 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.287 -12.150 12.608 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.726 -10.516 13.066 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.348 -10.065 10.659 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.027 -11.750 10.299 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.932 -11.337 12.498 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.471 -11.732 9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.131 -12.272 8.744 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.063 -12.029 12.132 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.590 -12.439 10.496 1.00 0.00 H new ATOM 682 N ARG A 39 1.813 -10.334 10.790 1.00 0.00 N ATOM 683 CA ARG A 39 2.919 -9.570 10.211 1.00 0.00 C ATOM 684 C ARG A 39 3.345 -10.128 8.853 1.00 0.00 C ATOM 685 O ARG A 39 3.652 -9.373 7.931 1.00 0.00 O ATOM 686 CB ARG A 39 4.119 -9.573 11.163 1.00 0.00 C ATOM 687 CG ARG A 39 3.854 -8.886 12.492 1.00 0.00 C ATOM 688 CD ARG A 39 5.000 -9.108 13.466 1.00 0.00 C ATOM 689 NE ARG A 39 6.289 -8.740 12.888 1.00 0.00 N ATOM 690 CZ ARG A 39 7.427 -9.370 13.162 1.00 0.00 C ATOM 691 NH1 ARG A 39 7.440 -10.381 14.021 1.00 0.00 N ATOM 692 NH2 ARG A 39 8.555 -8.988 12.581 1.00 0.00 N ATOM 0 H ARG A 39 1.902 -10.505 11.792 1.00 0.00 H new ATOM 0 HA ARG A 39 2.567 -8.549 10.063 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.418 -10.604 11.352 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.960 -9.082 10.673 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.713 -7.817 12.330 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.928 -9.268 12.923 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.827 -8.522 14.369 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.023 -10.156 13.766 1.00 0.00 H new ATOM 0 HE ARG A 39 6.318 -7.955 12.237 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.575 -10.677 14.473 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.315 -10.862 14.229 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.551 -8.209 11.922 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.427 -9.473 12.793 1.00 0.00 H new ATOM 706 N TYR A 40 3.350 -11.452 8.734 1.00 0.00 N ATOM 707 CA TYR A 40 3.757 -12.110 7.496 1.00 0.00 C ATOM 708 C TYR A 40 2.730 -11.928 6.379 1.00 0.00 C ATOM 709 O TYR A 40 3.047 -11.384 5.320 1.00 0.00 O ATOM 710 CB TYR A 40 3.987 -13.601 7.750 1.00 0.00 C ATOM 711 CG TYR A 40 4.385 -14.374 6.512 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.551 -14.066 5.823 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.593 -15.410 6.035 1.00 0.00 C ATOM 714 CE1 TYR A 40 5.918 -14.771 4.693 1.00 0.00 C ATOM 715 CE2 TYR A 40 3.953 -16.120 4.905 1.00 0.00 C ATOM 716 CZ TYR A 40 5.116 -15.797 4.239 1.00 0.00 C ATOM 717 OH TYR A 40 5.479 -16.502 3.113 1.00 0.00 O ATOM 0 H TYR A 40 3.077 -12.091 9.480 1.00 0.00 H new ATOM 0 HA TYR A 40 4.685 -11.641 7.168 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.764 -13.716 8.505 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.076 -14.035 8.162 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.181 -13.263 6.176 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.681 -15.665 6.555 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.828 -14.520 4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.327 -16.923 4.546 1.00 0.00 H new ATOM 0 HH TYR A 40 4.807 -17.191 2.928 1.00 0.00 H new ATOM 727 N GLU A 41 1.504 -12.386 6.614 1.00 0.00 N ATOM 728 CA GLU A 41 0.445 -12.287 5.612 1.00 0.00 C ATOM 729 C GLU A 41 0.183 -10.836 5.210 1.00 0.00 C ATOM 730 O GLU A 41 0.105 -10.519 4.023 1.00 0.00 O ATOM 731 CB GLU A 41 -0.843 -12.935 6.128 1.00 0.00 C ATOM 732 CG GLU A 41 -1.360 -12.334 7.424 1.00 0.00 C ATOM 733 CD GLU A 41 -2.599 -13.040 7.938 1.00 0.00 C ATOM 734 OE1 GLU A 41 -3.695 -12.788 7.395 1.00 0.00 O ATOM 735 OE2 GLU A 41 -2.473 -13.847 8.884 1.00 0.00 O ATOM 0 H GLU A 41 1.219 -12.829 7.487 1.00 0.00 H new ATOM 0 HA GLU A 41 0.781 -12.823 4.724 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.615 -12.844 5.364 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.667 -14.000 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.577 -12.383 8.181 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.586 -11.279 7.267 1.00 0.00 H new ATOM 742 N VAL A 42 0.050 -9.960 6.201 1.00 0.00 N ATOM 743 CA VAL A 42 -0.207 -8.547 5.944 1.00 0.00 C ATOM 744 C VAL A 42 0.944 -7.906 5.175 1.00 0.00 C ATOM 745 O VAL A 42 0.762 -6.896 4.498 1.00 0.00 O ATOM 746 CB VAL A 42 -0.440 -7.768 7.256 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.498 -8.457 8.104 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.861 -7.609 8.031 1.00 0.00 C ATOM 0 H VAL A 42 0.116 -10.204 7.189 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.112 -8.496 5.338 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.802 -6.771 7.003 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.649 -7.894 9.025 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.435 -8.504 7.549 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.169 -9.467 8.346 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.671 -7.057 8.951 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.262 -8.593 8.274 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.582 -7.063 7.423 1.00 0.00 H new ATOM 758 N ALA A 43 2.129 -8.500 5.283 1.00 0.00 N ATOM 759 CA ALA A 43 3.306 -7.982 4.597 1.00 0.00 C ATOM 760 C ALA A 43 3.308 -8.400 3.133 1.00 0.00 C ATOM 761 O ALA A 43 3.914 -7.744 2.287 1.00 0.00 O ATOM 762 CB ALA A 43 4.572 -8.466 5.285 1.00 0.00 C ATOM 0 H ALA A 43 2.298 -9.339 5.838 1.00 0.00 H new ATOM 0 HA ALA A 43 3.275 -6.893 4.641 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.444 -8.072 4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.580 -8.118 6.318 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.601 -9.555 5.269 1.00 0.00 H new ATOM 768 N ARG A 44 2.623 -9.499 2.845 1.00 0.00 N ATOM 769 CA ARG A 44 2.540 -10.021 1.491 1.00 0.00 C ATOM 770 C ARG A 44 1.508 -9.255 0.668 1.00 0.00 C ATOM 771 O ARG A 44 1.646 -9.125 -0.550 1.00 0.00 O ATOM 772 CB ARG A 44 2.181 -11.505 1.536 1.00 0.00 C ATOM 773 CG ARG A 44 3.323 -12.396 2.000 1.00 0.00 C ATOM 774 CD ARG A 44 4.482 -12.386 1.014 1.00 0.00 C ATOM 775 NE ARG A 44 5.605 -13.194 1.484 1.00 0.00 N ATOM 776 CZ ARG A 44 6.761 -13.301 0.834 1.00 0.00 C ATOM 777 NH1 ARG A 44 6.947 -12.655 -0.310 1.00 0.00 N ATOM 778 NH2 ARG A 44 7.732 -14.057 1.327 1.00 0.00 N ATOM 0 H ARG A 44 2.114 -10.048 3.538 1.00 0.00 H new ATOM 0 HA ARG A 44 3.511 -9.895 1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.330 -11.644 2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.864 -11.823 0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.673 -12.060 2.976 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.961 -13.416 2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.142 -12.764 0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 44 4.814 -11.360 0.855 1.00 0.00 H new ATOM 0 HE ARG A 44 5.497 -13.705 2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.202 -12.074 -0.694 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.835 -12.740 -0.805 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.593 -14.557 2.205 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.618 -14.139 0.828 1.00 0.00 H new ATOM 792 N VAL A 45 0.472 -8.754 1.334 1.00 0.00 N ATOM 793 CA VAL A 45 -0.578 -8.004 0.656 1.00 0.00 C ATOM 794 C VAL A 45 -0.238 -6.518 0.583 1.00 0.00 C ATOM 795 O VAL A 45 -0.644 -5.824 -0.350 1.00 0.00 O ATOM 796 CB VAL A 45 -1.943 -8.184 1.356 1.00 0.00 C ATOM 797 CG1 VAL A 45 -2.206 -9.654 1.632 1.00 0.00 C ATOM 798 CG2 VAL A 45 -2.015 -7.373 2.643 1.00 0.00 C ATOM 0 H VAL A 45 0.338 -8.854 2.340 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.647 -8.402 -0.356 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.718 -7.811 0.686 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.172 -9.764 2.126 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.214 -10.205 0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.421 -10.049 2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.988 -7.521 3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.230 -7.701 3.324 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.879 -6.316 2.415 1.00 0.00 H new ATOM 808 N LEU A 46 0.512 -6.037 1.571 1.00 0.00 N ATOM 809 CA LEU A 46 0.903 -4.635 1.623 1.00 0.00 C ATOM 810 C LEU A 46 2.289 -4.428 1.015 1.00 0.00 C ATOM 811 O LEU A 46 2.798 -3.307 0.970 1.00 0.00 O ATOM 812 CB LEU A 46 0.870 -4.140 3.072 1.00 0.00 C ATOM 813 CG LEU A 46 0.078 -2.852 3.308 1.00 0.00 C ATOM 814 CD1 LEU A 46 -1.359 -3.016 2.839 1.00 0.00 C ATOM 815 CD2 LEU A 46 0.118 -2.471 4.779 1.00 0.00 C ATOM 0 H LEU A 46 0.861 -6.600 2.347 1.00 0.00 H new ATOM 0 HA LEU A 46 0.193 -4.055 1.033 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.447 -4.926 3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.895 -3.983 3.408 1.00 0.00 H new ATOM 0 HG LEU A 46 0.538 -2.051 2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.907 -2.090 3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.370 -3.248 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.832 -3.828 3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.449 -1.553 4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.320 -3.272 5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.152 -2.314 5.086 1.00 0.00 H new ATOM 827 N ASN A 47 2.890 -5.523 0.552 1.00 0.00 N ATOM 828 CA ASN A 47 4.211 -5.480 -0.072 1.00 0.00 C ATOM 829 C ASN A 47 5.257 -4.880 0.865 1.00 0.00 C ATOM 830 O ASN A 47 6.162 -4.170 0.426 1.00 0.00 O ATOM 831 CB ASN A 47 4.154 -4.679 -1.377 1.00 0.00 C ATOM 832 CG ASN A 47 3.211 -5.293 -2.395 1.00 0.00 C ATOM 833 OD1 ASN A 47 3.079 -6.615 -2.365 1.00 0.00 O flip ATOM 834 ND2 ASN A 47 2.609 -4.585 -3.202 1.00 0.00 N flip ATOM 0 H ASN A 47 2.480 -6.456 0.598 1.00 0.00 H new ATOM 0 HA ASN A 47 4.507 -6.506 -0.291 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.835 -3.659 -1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 47 5.155 -4.616 -1.805 1.00 0.00 H new ATOM 0 HD21 ASN A 47 2.740 -3.573 -3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.979 -5.010 -3.883 1.00 0.00 H new ATOM 841 N LEU A 48 5.134 -5.177 2.154 1.00 0.00 N ATOM 842 CA LEU A 48 6.077 -4.671 3.145 1.00 0.00 C ATOM 843 C LEU A 48 6.875 -5.813 3.767 1.00 0.00 C ATOM 844 O LEU A 48 6.676 -6.978 3.424 1.00 0.00 O ATOM 845 CB LEU A 48 5.339 -3.895 4.241 1.00 0.00 C ATOM 846 CG LEU A 48 4.352 -2.836 3.742 1.00 0.00 C ATOM 847 CD1 LEU A 48 3.772 -2.055 4.911 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.023 -1.897 2.749 1.00 0.00 C ATOM 0 H LEU A 48 4.393 -5.764 2.537 1.00 0.00 H new ATOM 0 HA LEU A 48 6.769 -3.998 2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.798 -4.606 4.865 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.077 -3.408 4.878 1.00 0.00 H new ATOM 0 HG LEU A 48 3.536 -3.345 3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.073 -1.307 4.538 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.249 -2.738 5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.578 -1.560 5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.303 -1.153 2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.862 -1.396 3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.386 -2.469 1.895 1.00 0.00 H new ATOM 860 N THR A 49 7.784 -5.469 4.674 1.00 0.00 N ATOM 861 CA THR A 49 8.606 -6.467 5.347 1.00 0.00 C ATOM 862 C THR A 49 7.972 -6.882 6.671 1.00 0.00 C ATOM 863 O THR A 49 7.286 -6.086 7.314 1.00 0.00 O ATOM 864 CB THR A 49 10.030 -5.941 5.610 1.00 0.00 C ATOM 865 OG1 THR A 49 10.592 -5.418 4.401 1.00 0.00 O ATOM 866 CG2 THR A 49 10.926 -7.046 6.151 1.00 0.00 C ATOM 0 H THR A 49 7.969 -4.507 4.959 1.00 0.00 H new ATOM 0 HA THR A 49 8.669 -7.331 4.686 1.00 0.00 H new ATOM 0 HB THR A 49 9.966 -5.148 6.355 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.496 -5.084 4.578 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.926 -6.650 6.329 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.514 -7.423 7.087 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.981 -7.858 5.426 1.00 0.00 H new ATOM 874 N GLU A 50 8.203 -8.128 7.070 1.00 0.00 N ATOM 875 CA GLU A 50 7.656 -8.649 8.318 1.00 0.00 C ATOM 876 C GLU A 50 7.959 -7.711 9.483 1.00 0.00 C ATOM 877 O GLU A 50 7.121 -7.503 10.360 1.00 0.00 O ATOM 878 CB GLU A 50 8.232 -10.037 8.605 1.00 0.00 C ATOM 879 CG GLU A 50 7.975 -11.043 7.494 1.00 0.00 C ATOM 880 CD GLU A 50 8.595 -12.396 7.776 1.00 0.00 C ATOM 881 OE1 GLU A 50 7.939 -13.222 8.445 1.00 0.00 O ATOM 882 OE2 GLU A 50 9.737 -12.632 7.328 1.00 0.00 O ATOM 0 H GLU A 50 8.767 -8.797 6.546 1.00 0.00 H new ATOM 0 HA GLU A 50 6.574 -8.723 8.209 1.00 0.00 H new ATOM 0 HB2 GLU A 50 9.307 -9.950 8.764 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.803 -10.415 9.533 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.900 -11.162 7.358 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.373 -10.653 6.557 1.00 0.00 H new ATOM 889 N ARG A 51 9.162 -7.146 9.481 1.00 0.00 N ATOM 890 CA ARG A 51 9.579 -6.230 10.537 1.00 0.00 C ATOM 891 C ARG A 51 9.133 -4.801 10.244 1.00 0.00 C ATOM 892 O ARG A 51 8.856 -4.031 11.159 1.00 0.00 O ATOM 893 CB ARG A 51 11.098 -6.271 10.702 1.00 0.00 C ATOM 894 CG ARG A 51 11.627 -7.632 11.125 1.00 0.00 C ATOM 895 CD ARG A 51 13.132 -7.602 11.329 1.00 0.00 C ATOM 896 NE ARG A 51 13.653 -8.898 11.758 1.00 0.00 N ATOM 897 CZ ARG A 51 14.936 -9.125 12.024 1.00 0.00 C ATOM 898 NH1 ARG A 51 15.826 -8.147 11.907 1.00 0.00 N ATOM 899 NH2 ARG A 51 15.332 -10.331 12.408 1.00 0.00 N ATOM 0 H ARG A 51 9.865 -7.306 8.760 1.00 0.00 H new ATOM 0 HA ARG A 51 9.103 -6.553 11.463 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.565 -5.986 9.760 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.395 -5.529 11.443 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.139 -7.943 12.049 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.376 -8.374 10.367 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.618 -7.306 10.399 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.382 -6.846 12.074 1.00 0.00 H new ATOM 0 HE ARG A 51 12.996 -9.672 11.859 1.00 0.00 H new ATOM 0 HH11 ARG A 51 15.527 -7.218 11.612 1.00 0.00 H new ATOM 0 HH12 ARG A 51 16.809 -8.325 12.112 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.652 -11.086 12.500 1.00 0.00 H new ATOM 0 HH22 ARG A 51 16.316 -10.504 12.612 1.00 0.00 H new ATOM 913 N GLN A 52 9.062 -4.454 8.963 1.00 0.00 N ATOM 914 CA GLN A 52 8.667 -3.110 8.551 1.00 0.00 C ATOM 915 C GLN A 52 7.310 -2.712 9.129 1.00 0.00 C ATOM 916 O GLN A 52 7.146 -1.600 9.634 1.00 0.00 O ATOM 917 CB GLN A 52 8.627 -3.017 7.024 1.00 0.00 C ATOM 918 CG GLN A 52 8.417 -1.605 6.506 1.00 0.00 C ATOM 919 CD GLN A 52 8.313 -1.542 4.993 1.00 0.00 C ATOM 920 OE1 GLN A 52 7.634 -0.675 4.444 1.00 0.00 O ATOM 921 NE2 GLN A 52 8.985 -2.463 4.311 1.00 0.00 N ATOM 0 H GLN A 52 9.273 -5.086 8.190 1.00 0.00 H new ATOM 0 HA GLN A 52 9.412 -2.417 8.941 1.00 0.00 H new ATOM 0 HB2 GLN A 52 9.561 -3.408 6.620 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.826 -3.655 6.650 1.00 0.00 H new ATOM 0 HG2 GLN A 52 7.508 -1.193 6.945 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.244 -0.976 6.835 1.00 0.00 H new ATOM 0 HE21 GLN A 52 9.536 -3.164 4.807 1.00 0.00 H new ATOM 0 HE22 GLN A 52 8.950 -2.469 3.292 1.00 0.00 H new ATOM 930 N VAL A 53 6.341 -3.619 9.058 1.00 0.00 N ATOM 931 CA VAL A 53 5.000 -3.342 9.566 1.00 0.00 C ATOM 932 C VAL A 53 4.965 -3.313 11.093 1.00 0.00 C ATOM 933 O VAL A 53 4.290 -2.474 11.689 1.00 0.00 O ATOM 934 CB VAL A 53 3.978 -4.375 9.050 1.00 0.00 C ATOM 935 CG1 VAL A 53 4.361 -5.779 9.491 1.00 0.00 C ATOM 936 CG2 VAL A 53 2.576 -4.023 9.522 1.00 0.00 C ATOM 0 H VAL A 53 6.457 -4.549 8.655 1.00 0.00 H new ATOM 0 HA VAL A 53 4.727 -2.355 9.194 1.00 0.00 H new ATOM 0 HB VAL A 53 3.987 -4.349 7.960 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.626 -6.491 9.116 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.345 -6.029 9.094 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.387 -5.824 10.580 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.869 -4.764 9.148 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.550 -4.015 10.612 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.302 -3.037 9.146 1.00 0.00 H new ATOM 946 N LYS A 54 5.692 -4.232 11.724 1.00 0.00 N ATOM 947 CA LYS A 54 5.732 -4.302 13.182 1.00 0.00 C ATOM 948 C LYS A 54 6.357 -3.042 13.768 1.00 0.00 C ATOM 949 O LYS A 54 5.804 -2.427 14.680 1.00 0.00 O ATOM 950 CB LYS A 54 6.521 -5.533 13.631 1.00 0.00 C ATOM 951 CG LYS A 54 6.471 -5.771 15.132 1.00 0.00 C ATOM 952 CD LYS A 54 7.380 -6.916 15.552 1.00 0.00 C ATOM 953 CE LYS A 54 8.845 -6.590 15.302 1.00 0.00 C ATOM 954 NZ LYS A 54 9.735 -7.741 15.624 1.00 0.00 N ATOM 0 H LYS A 54 6.259 -4.936 11.251 1.00 0.00 H new ATOM 0 HA LYS A 54 4.708 -4.382 13.547 1.00 0.00 H new ATOM 0 HB2 LYS A 54 6.130 -6.412 13.119 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.561 -5.421 13.323 1.00 0.00 H new ATOM 0 HG2 LYS A 54 6.767 -4.861 15.654 1.00 0.00 H new ATOM 0 HG3 LYS A 54 5.446 -5.992 15.431 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.230 -7.131 16.610 1.00 0.00 H new ATOM 0 HD3 LYS A 54 7.108 -7.817 15.002 1.00 0.00 H new ATOM 0 HE2 LYS A 54 8.981 -6.308 14.258 1.00 0.00 H new ATOM 0 HE3 LYS A 54 9.133 -5.729 15.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 10.724 -7.477 15.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 9.625 -7.995 16.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 9.478 -8.555 15.031 1.00 0.00 H new ATOM 968 N ILE A 55 7.515 -2.668 13.238 1.00 0.00 N ATOM 969 CA ILE A 55 8.225 -1.482 13.696 1.00 0.00 C ATOM 970 C ILE A 55 7.386 -0.227 13.471 1.00 0.00 C ATOM 971 O ILE A 55 7.528 0.765 14.187 1.00 0.00 O ATOM 972 CB ILE A 55 9.577 -1.333 12.969 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.446 -2.570 13.214 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.296 -0.075 13.429 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.660 -2.647 12.312 1.00 0.00 C ATOM 0 H ILE A 55 7.984 -3.173 12.486 1.00 0.00 H new ATOM 0 HA ILE A 55 8.409 -1.601 14.764 1.00 0.00 H new ATOM 0 HB ILE A 55 9.389 -1.245 11.899 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.775 -2.572 14.253 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.839 -3.464 13.070 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.248 0.012 12.905 1.00 0.00 H new ATOM 0 HG22 ILE A 55 9.680 0.797 13.210 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.477 -0.131 14.502 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.228 -3.548 12.542 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.338 -2.677 11.271 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.289 -1.771 12.473 1.00 0.00 H new ATOM 987 N TRP A 56 6.513 -0.278 12.470 1.00 0.00 N ATOM 988 CA TRP A 56 5.647 0.851 12.154 1.00 0.00 C ATOM 989 C TRP A 56 4.721 1.164 13.325 1.00 0.00 C ATOM 990 O TRP A 56 4.588 2.318 13.731 1.00 0.00 O ATOM 991 CB TRP A 56 4.825 0.556 10.897 1.00 0.00 C ATOM 992 CG TRP A 56 4.164 1.770 10.320 1.00 0.00 C ATOM 993 CD1 TRP A 56 4.677 2.607 9.371 1.00 0.00 C ATOM 994 CD2 TRP A 56 2.870 2.285 10.652 1.00 0.00 C ATOM 995 NE1 TRP A 56 3.780 3.610 9.092 1.00 0.00 N ATOM 996 CE2 TRP A 56 2.663 3.434 9.865 1.00 0.00 C ATOM 997 CE3 TRP A 56 1.865 1.884 11.537 1.00 0.00 C ATOM 998 CZ2 TRP A 56 1.494 4.186 9.939 1.00 0.00 C ATOM 999 CZ3 TRP A 56 0.705 2.632 11.609 1.00 0.00 C ATOM 1000 CH2 TRP A 56 0.527 3.770 10.813 1.00 0.00 C ATOM 0 H TRP A 56 6.387 -1.089 11.864 1.00 0.00 H new ATOM 0 HA TRP A 56 6.275 1.722 11.967 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.475 0.112 10.143 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.062 -0.185 11.136 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.646 2.497 8.907 1.00 0.00 H new ATOM 0 HE1 TRP A 56 3.923 4.363 8.419 1.00 0.00 H new ATOM 0 HE3 TRP A 56 1.993 1.006 12.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 1.355 5.066 9.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -0.078 2.334 12.291 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -0.393 4.331 10.890 1.00 0.00 H new ATOM 1011 N PHE A 57 4.082 0.128 13.865 1.00 0.00 N ATOM 1012 CA PHE A 57 3.175 0.294 14.996 1.00 0.00 C ATOM 1013 C PHE A 57 3.947 0.645 16.263 1.00 0.00 C ATOM 1014 O PHE A 57 3.532 1.507 17.037 1.00 0.00 O ATOM 1015 CB PHE A 57 2.361 -0.982 15.228 1.00 0.00 C ATOM 1016 CG PHE A 57 1.335 -1.253 14.165 1.00 0.00 C ATOM 1017 CD1 PHE A 57 0.141 -0.548 14.137 1.00 0.00 C ATOM 1018 CD2 PHE A 57 1.562 -2.216 13.196 1.00 0.00 C ATOM 1019 CE1 PHE A 57 -0.806 -0.801 13.164 1.00 0.00 C ATOM 1020 CE2 PHE A 57 0.618 -2.473 12.219 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.568 -1.764 12.203 1.00 0.00 C ATOM 0 H PHE A 57 4.176 -0.833 13.537 1.00 0.00 H new ATOM 0 HA PHE A 57 2.495 1.112 14.759 1.00 0.00 H new ATOM 0 HB2 PHE A 57 3.043 -1.830 15.285 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.859 -0.910 16.193 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.050 0.208 14.885 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.487 -2.773 13.204 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.732 -0.246 13.155 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.807 -3.227 11.469 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.307 -1.962 11.441 1.00 0.00 H new ATOM 1031 N GLN A 58 5.073 -0.035 16.470 1.00 0.00 N ATOM 1032 CA GLN A 58 5.908 0.201 17.644 1.00 0.00 C ATOM 1033 C GLN A 58 6.294 1.673 17.759 1.00 0.00 C ATOM 1034 O GLN A 58 6.015 2.318 18.770 1.00 0.00 O ATOM 1035 CB GLN A 58 7.169 -0.665 17.583 1.00 0.00 C ATOM 1036 CG GLN A 58 8.022 -0.593 18.838 1.00 0.00 C ATOM 1037 CD GLN A 58 9.227 -1.512 18.778 1.00 0.00 C ATOM 1038 OE1 GLN A 58 10.297 -1.122 18.309 1.00 0.00 O ATOM 1039 NE2 GLN A 58 9.058 -2.740 19.252 1.00 0.00 N ATOM 0 H GLN A 58 5.427 -0.754 15.839 1.00 0.00 H new ATOM 0 HA GLN A 58 5.329 -0.071 18.526 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.879 -1.701 17.411 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.770 -0.356 16.728 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.359 0.433 18.985 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.412 -0.855 19.703 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.154 -3.020 19.631 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.832 -3.404 19.237 1.00 0.00 H new ATOM 1048 N ASN A 59 6.939 2.198 16.717 1.00 0.00 N ATOM 1049 CA ASN A 59 7.368 3.594 16.697 1.00 0.00 C ATOM 1050 C ASN A 59 6.216 4.534 17.033 1.00 0.00 C ATOM 1051 O ASN A 59 6.359 5.437 17.856 1.00 0.00 O ATOM 1052 CB ASN A 59 7.939 3.956 15.325 1.00 0.00 C ATOM 1053 CG ASN A 59 9.225 3.217 15.017 1.00 0.00 C ATOM 1054 OD1 ASN A 59 9.985 2.863 15.918 1.00 0.00 O ATOM 1055 ND2 ASN A 59 9.478 2.981 13.735 1.00 0.00 N ATOM 0 H ASN A 59 7.176 1.675 15.874 1.00 0.00 H new ATOM 0 HA ASN A 59 8.142 3.711 17.456 1.00 0.00 H new ATOM 0 HB2 ASN A 59 7.200 3.729 14.556 1.00 0.00 H new ATOM 0 HB3 ASN A 59 8.122 5.030 15.283 1.00 0.00 H new ATOM 0 HD21 ASN A 59 10.330 2.489 13.465 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.821 3.292 13.020 1.00 0.00 H new ATOM 1062 N ARG A 60 5.078 4.318 16.383 1.00 0.00 N ATOM 1063 CA ARG A 60 3.897 5.145 16.606 1.00 0.00 C ATOM 1064 C ARG A 60 3.558 5.229 18.093 1.00 0.00 C ATOM 1065 O ARG A 60 2.984 6.214 18.555 1.00 0.00 O ATOM 1066 CB ARG A 60 2.705 4.582 15.829 1.00 0.00 C ATOM 1067 CG ARG A 60 1.444 5.421 15.954 1.00 0.00 C ATOM 1068 CD ARG A 60 0.263 4.758 15.267 1.00 0.00 C ATOM 1069 NE ARG A 60 -0.948 5.570 15.354 1.00 0.00 N ATOM 1070 CZ ARG A 60 -2.134 5.180 14.897 1.00 0.00 C ATOM 1071 NH1 ARG A 60 -2.267 3.991 14.323 1.00 0.00 N ATOM 1072 NH2 ARG A 60 -3.187 5.976 15.012 1.00 0.00 N ATOM 0 H ARG A 60 4.948 3.576 15.696 1.00 0.00 H new ATOM 0 HA ARG A 60 4.116 6.151 16.248 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.974 4.501 14.776 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.496 3.572 16.183 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.213 5.577 17.008 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.615 6.405 15.516 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.506 4.581 14.219 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.080 3.784 15.721 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.880 6.489 15.791 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.459 3.375 14.232 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.177 3.693 13.973 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.089 6.891 15.452 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.096 5.674 14.660 1.00 0.00 H new ATOM 1086 N ARG A 61 3.910 4.183 18.834 1.00 0.00 N ATOM 1087 CA ARG A 61 3.645 4.136 20.268 1.00 0.00 C ATOM 1088 C ARG A 61 4.734 4.859 21.062 1.00 0.00 C ATOM 1089 O ARG A 61 4.439 5.604 21.996 1.00 0.00 O ATOM 1090 CB ARG A 61 3.532 2.684 20.735 1.00 0.00 C ATOM 1091 CG ARG A 61 3.164 2.542 22.202 1.00 0.00 C ATOM 1092 CD ARG A 61 2.596 1.163 22.492 1.00 0.00 C ATOM 1093 NE ARG A 61 2.295 0.979 23.908 1.00 0.00 N ATOM 1094 CZ ARG A 61 1.489 0.027 24.371 1.00 0.00 C ATOM 1095 NH1 ARG A 61 0.900 -0.815 23.531 1.00 0.00 N ATOM 1096 NH2 ARG A 61 1.269 -0.083 25.674 1.00 0.00 N ATOM 0 H ARG A 61 4.380 3.356 18.465 1.00 0.00 H new ATOM 0 HA ARG A 61 2.700 4.648 20.450 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.782 2.174 20.130 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.482 2.179 20.557 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.046 2.713 22.820 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.433 3.304 22.472 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.688 1.015 21.907 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.309 0.403 22.172 1.00 0.00 H new ATOM 0 HE ARG A 61 2.726 1.615 24.579 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.065 -0.733 22.528 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.283 -1.544 23.889 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.718 0.563 26.323 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.651 -0.813 26.027 1.00 0.00 H new ATOM 1110 N MET A 62 5.990 4.632 20.683 1.00 0.00 N ATOM 1111 CA MET A 62 7.126 5.252 21.361 1.00 0.00 C ATOM 1112 C MET A 62 6.983 6.769 21.420 1.00 0.00 C ATOM 1113 O MET A 62 7.197 7.379 22.469 1.00 0.00 O ATOM 1114 CB MET A 62 8.432 4.883 20.656 1.00 0.00 C ATOM 1115 CG MET A 62 8.547 3.404 20.330 1.00 0.00 C ATOM 1116 SD MET A 62 10.189 2.943 19.747 1.00 0.00 S ATOM 1117 CE MET A 62 11.189 3.363 21.172 1.00 0.00 C ATOM 0 H MET A 62 6.247 4.021 19.908 1.00 0.00 H new ATOM 0 HA MET A 62 7.146 4.873 22.383 1.00 0.00 H new ATOM 0 HB2 MET A 62 8.513 5.458 19.733 1.00 0.00 H new ATOM 0 HB3 MET A 62 9.271 5.174 21.287 1.00 0.00 H new ATOM 0 HG2 MET A 62 8.305 2.821 21.219 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.811 3.146 19.569 1.00 0.00 H new ATOM 0 HE1 MET A 62 12.107 2.775 21.158 1.00 0.00 H new ATOM 0 HE2 MET A 62 11.437 4.424 21.142 1.00 0.00 H new ATOM 0 HE3 MET A 62 10.633 3.146 22.084 1.00 0.00 H new ATOM 1127 N LYS A 63 6.629 7.376 20.291 1.00 0.00 N ATOM 1128 CA LYS A 63 6.462 8.823 20.228 1.00 0.00 C ATOM 1129 C LYS A 63 5.403 9.287 21.221 1.00 0.00 C ATOM 1130 O LYS A 63 5.450 10.413 21.716 1.00 0.00 O ATOM 1131 CB LYS A 63 6.083 9.260 18.811 1.00 0.00 C ATOM 1132 CG LYS A 63 4.770 8.670 18.319 1.00 0.00 C ATOM 1133 CD LYS A 63 4.407 9.187 16.935 1.00 0.00 C ATOM 1134 CE LYS A 63 4.093 10.675 16.956 1.00 0.00 C ATOM 1135 NZ LYS A 63 3.756 11.191 15.600 1.00 0.00 N ATOM 0 H LYS A 63 6.453 6.890 19.411 1.00 0.00 H new ATOM 0 HA LYS A 63 7.413 9.285 20.493 1.00 0.00 H new ATOM 0 HB2 LYS A 63 6.016 10.348 18.782 1.00 0.00 H new ATOM 0 HB3 LYS A 63 6.880 8.971 18.126 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.846 7.583 18.294 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.974 8.918 19.021 1.00 0.00 H new ATOM 0 HD2 LYS A 63 5.232 8.999 16.248 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.545 8.638 16.556 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.259 10.860 17.633 1.00 0.00 H new ATOM 0 HE3 LYS A 63 4.950 11.221 17.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 3.548 12.208 15.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.561 11.037 14.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.922 10.688 15.234 1.00 0.00 H new