USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 374 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 ASN : amide:sc= -0.239 X(o=-0.2,f=0.2) USER MOD Set 1.2: A 52 GLN : amide:sc= 0.0388 K(o=-0.2,f=-2.9) USER MOD Set 2.1: A 18 THR OG1 : rot -55:sc= 1.31 USER MOD Set 2.2: A 20 ASN : amide:sc= 0.529 K(o=1.8,f=0.94) USER MOD Single : A 29 CYS SG : rot 84:sc= 0.23 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 31 LYS NZ :NH3+ 141:sc= 0.82 (180deg=0.034) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00528) USER MOD Single : A 38 THR OG1 : rot 168:sc= 0.251 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -125:sc= 0.973 (180deg=-0.387) USER MOD Single : A 51 ASN : amide:sc= -0.14 X(o=-0.14,f=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0.0662 X(o=0.066,f=0) USER MOD Single : A 59 GLN : amide:sc= 0.0664 K(o=0.066,f=-3.2!) USER MOD Single : A 61 MET CE :methyl 133:sc= -0.541 (180deg=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.957 8.218 -0.055 1.00 70.50 N ATOM 285 CA TRP A 17 6.732 6.816 0.354 1.00 1.31 C ATOM 286 C TRP A 17 7.918 6.322 1.201 1.00 23.01 C ATOM 287 O TRP A 17 9.020 6.129 0.682 1.00 54.42 O ATOM 288 CB TRP A 17 6.554 5.901 -0.895 1.00 11.25 C ATOM 289 CG TRP A 17 5.237 6.075 -1.614 1.00 74.41 C ATOM 290 CD1 TRP A 17 5.019 6.553 -2.877 1.00 53.21 C ATOM 291 CD2 TRP A 17 3.951 5.743 -1.088 1.00 51.54 C ATOM 292 NE1 TRP A 17 3.671 6.540 -3.156 1.00 53.53 N ATOM 293 CE2 TRP A 17 3.000 6.047 -2.069 1.00 12.20 C ATOM 294 CE3 TRP A 17 3.523 5.226 0.126 1.00 71.30 C ATOM 295 CZ2 TRP A 17 1.643 5.833 -1.868 1.00 21.44 C ATOM 296 CZ3 TRP A 17 2.185 5.014 0.329 1.00 3.55 C ATOM 297 CH2 TRP A 17 1.252 5.322 -0.661 1.00 14.24 C ATOM 0 HA TRP A 17 5.820 6.770 0.949 1.00 1.31 H new ATOM 0 HB2 TRP A 17 7.365 6.101 -1.595 1.00 11.25 H new ATOM 0 HB3 TRP A 17 6.650 4.861 -0.585 1.00 11.25 H new ATOM 0 HD1 TRP A 17 5.790 6.890 -3.554 1.00 53.21 H new ATOM 0 HE1 TRP A 17 3.242 6.847 -4.029 1.00 53.53 H new ATOM 0 HE3 TRP A 17 4.237 4.993 0.902 1.00 71.30 H new ATOM 0 HZ2 TRP A 17 0.921 6.062 -2.638 1.00 21.44 H new ATOM 0 HZ3 TRP A 17 1.848 4.603 1.269 1.00 3.55 H new ATOM 0 HH2 TRP A 17 0.202 5.154 -0.471 1.00 14.24 H new ATOM 308 N THR A 18 7.701 6.133 2.511 1.00 11.15 N ATOM 309 CA THR A 18 8.775 5.674 3.437 1.00 54.14 C ATOM 310 C THR A 18 8.529 4.229 3.876 1.00 70.01 C ATOM 311 O THR A 18 7.434 3.690 3.678 1.00 74.41 O ATOM 312 CB THR A 18 8.896 6.577 4.717 1.00 35.41 C ATOM 313 OG1 THR A 18 7.800 6.335 5.618 1.00 43.11 O ATOM 314 CG2 THR A 18 8.944 8.069 4.355 1.00 74.32 C ATOM 0 H THR A 18 6.799 6.287 2.962 1.00 11.15 H new ATOM 0 HA THR A 18 9.709 5.746 2.879 1.00 54.14 H new ATOM 0 HB THR A 18 9.832 6.312 5.209 1.00 35.41 H new ATOM 0 HG1 THR A 18 6.952 6.466 5.144 1.00 43.11 H new ATOM 0 HG21 THR A 18 9.028 8.662 5.266 1.00 74.32 H new ATOM 0 HG22 THR A 18 9.806 8.261 3.717 1.00 74.32 H new ATOM 0 HG23 THR A 18 8.032 8.344 3.825 1.00 74.32 H new ATOM 322 N ARG A 19 9.556 3.631 4.512 1.00 61.11 N ATOM 323 CA ARG A 19 9.503 2.264 5.091 1.00 20.34 C ATOM 324 C ARG A 19 8.316 2.069 6.073 1.00 22.04 C ATOM 325 O ARG A 19 7.910 0.943 6.333 1.00 12.43 O ATOM 326 CB ARG A 19 10.839 1.964 5.823 1.00 4.50 C ATOM 327 CG ARG A 19 11.173 2.969 6.954 1.00 62.12 C ATOM 328 CD ARG A 19 12.492 2.653 7.678 1.00 1.12 C ATOM 329 NE ARG A 19 12.795 3.657 8.717 1.00 51.41 N ATOM 330 CZ ARG A 19 13.679 4.632 8.611 1.00 64.02 C ATOM 331 NH1 ARG A 19 14.402 4.778 7.544 1.00 65.33 N ATOM 332 NH2 ARG A 19 13.823 5.459 9.584 1.00 53.23 N ATOM 0 H ARG A 19 10.460 4.086 4.642 1.00 61.11 H new ATOM 0 HA ARG A 19 9.351 1.569 4.265 1.00 20.34 H new ATOM 0 HB2 ARG A 19 10.794 0.960 6.244 1.00 4.50 H new ATOM 0 HB3 ARG A 19 11.650 1.968 5.095 1.00 4.50 H new ATOM 0 HG2 ARG A 19 11.229 3.973 6.534 1.00 62.12 H new ATOM 0 HG3 ARG A 19 10.360 2.972 7.680 1.00 62.12 H new ATOM 0 HD2 ARG A 19 12.430 1.665 8.133 1.00 1.12 H new ATOM 0 HD3 ARG A 19 13.306 2.620 6.954 1.00 1.12 H new ATOM 0 HE ARG A 19 12.276 3.592 9.593 1.00 51.41 H new ATOM 0 HH11 ARG A 19 14.294 4.131 6.763 1.00 65.33 H new ATOM 0 HH12 ARG A 19 15.078 5.539 7.486 1.00 65.33 H new ATOM 0 HH21 ARG A 19 13.258 5.358 10.427 1.00 53.23 H new ATOM 0 HH22 ARG A 19 14.503 6.216 9.513 1.00 53.23 H new ATOM 346 N ASN A 20 7.793 3.182 6.621 1.00 31.54 N ATOM 347 CA ASN A 20 6.603 3.175 7.491 1.00 14.14 C ATOM 348 C ASN A 20 5.326 2.945 6.652 1.00 43.44 C ATOM 349 O ASN A 20 4.509 2.080 6.977 1.00 74.20 O ATOM 350 CB ASN A 20 6.490 4.512 8.263 1.00 22.13 C ATOM 351 CG ASN A 20 7.765 4.867 9.023 1.00 43.50 C ATOM 352 OD1 ASN A 20 7.953 4.481 10.171 1.00 60.05 O ATOM 353 ND2 ASN A 20 8.659 5.604 8.387 1.00 41.34 N ATOM 0 H ASN A 20 8.185 4.112 6.472 1.00 31.54 H new ATOM 0 HA ASN A 20 6.707 2.361 8.209 1.00 14.14 H new ATOM 0 HB2 ASN A 20 6.256 5.313 7.561 1.00 22.13 H new ATOM 0 HB3 ASN A 20 5.659 4.451 8.966 1.00 22.13 H new ATOM 0 HD21 ASN A 20 9.529 5.864 8.851 1.00 41.34 H new ATOM 0 HD22 ASN A 20 8.479 5.913 7.432 1.00 41.34 H new ATOM 360 N ASP A 21 5.183 3.731 5.561 1.00 63.44 N ATOM 361 CA ASP A 21 4.013 3.678 4.651 1.00 71.02 C ATOM 362 C ASP A 21 3.853 2.281 4.002 1.00 62.51 C ATOM 363 O ASP A 21 2.826 1.608 4.181 1.00 3.10 O ATOM 364 CB ASP A 21 4.146 4.744 3.529 1.00 31.04 C ATOM 365 CG ASP A 21 4.118 6.195 4.027 1.00 42.34 C ATOM 366 OD1 ASP A 21 5.156 6.681 4.524 1.00 51.33 O ATOM 367 OD2 ASP A 21 3.059 6.858 3.923 1.00 61.02 O ATOM 0 H ASP A 21 5.879 4.424 5.285 1.00 63.44 H new ATOM 0 HA ASP A 21 3.130 3.884 5.256 1.00 71.02 H new ATOM 0 HB2 ASP A 21 5.080 4.575 2.993 1.00 31.04 H new ATOM 0 HB3 ASP A 21 3.337 4.603 2.813 1.00 31.04 H new ATOM 372 N ASP A 22 4.901 1.858 3.277 1.00 41.41 N ATOM 373 CA ASP A 22 4.878 0.633 2.454 1.00 43.33 C ATOM 374 C ASP A 22 4.750 -0.672 3.296 1.00 72.23 C ATOM 375 O ASP A 22 4.152 -1.659 2.838 1.00 70.14 O ATOM 376 CB ASP A 22 6.097 0.611 1.493 1.00 11.44 C ATOM 377 CG ASP A 22 7.479 0.808 2.144 1.00 40.15 C ATOM 378 OD1 ASP A 22 7.889 -0.010 2.993 1.00 45.34 O ATOM 379 OD2 ASP A 22 8.189 1.758 1.757 1.00 74.42 O ATOM 0 H ASP A 22 5.791 2.355 3.243 1.00 41.41 H new ATOM 0 HA ASP A 22 3.971 0.660 1.850 1.00 43.33 H new ATOM 0 HB2 ASP A 22 6.100 -0.342 0.965 1.00 11.44 H new ATOM 0 HB3 ASP A 22 5.957 1.390 0.744 1.00 11.44 H new ATOM 384 N ARG A 23 5.312 -0.654 4.518 1.00 34.33 N ATOM 385 CA ARG A 23 5.167 -1.760 5.506 1.00 51.43 C ATOM 386 C ARG A 23 3.677 -2.000 5.884 1.00 2.10 C ATOM 387 O ARG A 23 3.215 -3.147 5.942 1.00 54.05 O ATOM 388 CB ARG A 23 6.006 -1.429 6.770 1.00 5.40 C ATOM 389 CG ARG A 23 5.982 -2.482 7.906 1.00 43.11 C ATOM 390 CD ARG A 23 6.919 -2.095 9.073 1.00 62.41 C ATOM 391 NE ARG A 23 6.860 -3.057 10.194 1.00 4.51 N ATOM 392 CZ ARG A 23 7.887 -3.451 10.923 1.00 1.21 C ATOM 393 NH1 ARG A 23 9.105 -3.106 10.636 1.00 73.31 N ATOM 394 NH2 ARG A 23 7.682 -4.225 11.932 1.00 42.41 N ATOM 0 H ARG A 23 5.880 0.122 4.857 1.00 34.33 H new ATOM 0 HA ARG A 23 5.535 -2.681 5.053 1.00 51.43 H new ATOM 0 HB2 ARG A 23 7.041 -1.280 6.464 1.00 5.40 H new ATOM 0 HB3 ARG A 23 5.654 -0.480 7.175 1.00 5.40 H new ATOM 0 HG2 ARG A 23 4.964 -2.590 8.279 1.00 43.11 H new ATOM 0 HG3 ARG A 23 6.280 -3.452 7.508 1.00 43.11 H new ATOM 0 HD2 ARG A 23 7.943 -2.033 8.706 1.00 62.41 H new ATOM 0 HD3 ARG A 23 6.650 -1.103 9.436 1.00 62.41 H new ATOM 0 HE ARG A 23 5.947 -3.450 10.424 1.00 4.51 H new ATOM 0 HH11 ARG A 23 9.290 -2.513 9.827 1.00 73.31 H new ATOM 0 HH12 ARG A 23 9.877 -3.427 11.220 1.00 73.31 H new ATOM 0 HH21 ARG A 23 6.734 -4.526 12.159 1.00 42.41 H new ATOM 0 HH22 ARG A 23 8.467 -4.537 12.503 1.00 42.41 H new ATOM 408 N VAL A 24 2.935 -0.893 6.123 1.00 31.24 N ATOM 409 CA VAL A 24 1.484 -0.939 6.451 1.00 34.25 C ATOM 410 C VAL A 24 0.652 -1.450 5.245 1.00 11.23 C ATOM 411 O VAL A 24 -0.314 -2.207 5.428 1.00 20.42 O ATOM 412 CB VAL A 24 0.952 0.472 6.924 1.00 44.44 C ATOM 413 CG1 VAL A 24 -0.563 0.440 7.247 1.00 42.02 C ATOM 414 CG2 VAL A 24 1.758 0.983 8.144 1.00 43.04 C ATOM 0 H VAL A 24 3.318 0.052 6.095 1.00 31.24 H new ATOM 0 HA VAL A 24 1.363 -1.641 7.276 1.00 34.25 H new ATOM 0 HB VAL A 24 1.096 1.166 6.096 1.00 44.44 H new ATOM 0 HG11 VAL A 24 -0.888 1.430 7.568 1.00 42.02 H new ATOM 0 HG12 VAL A 24 -1.119 0.147 6.356 1.00 42.02 H new ATOM 0 HG13 VAL A 24 -0.750 -0.280 8.044 1.00 42.02 H new ATOM 0 HG21 VAL A 24 1.374 1.956 8.452 1.00 43.04 H new ATOM 0 HG22 VAL A 24 1.659 0.276 8.968 1.00 43.04 H new ATOM 0 HG23 VAL A 24 2.809 1.077 7.872 1.00 43.04 H new ATOM 424 N ILE A 25 1.054 -1.046 4.016 1.00 23.23 N ATOM 425 CA ILE A 25 0.407 -1.516 2.764 1.00 22.23 C ATOM 426 C ILE A 25 0.466 -3.056 2.650 1.00 53.13 C ATOM 427 O ILE A 25 -0.574 -3.706 2.546 1.00 33.23 O ATOM 428 CB ILE A 25 1.048 -0.856 1.479 1.00 71.25 C ATOM 429 CG1 ILE A 25 0.854 0.689 1.510 1.00 62.35 C ATOM 430 CG2 ILE A 25 0.462 -1.455 0.168 1.00 2.42 C ATOM 431 CD1 ILE A 25 1.491 1.436 0.352 1.00 14.23 C ATOM 0 H ILE A 25 1.824 -0.395 3.863 1.00 23.23 H new ATOM 0 HA ILE A 25 -0.636 -1.204 2.816 1.00 22.23 H new ATOM 0 HB ILE A 25 2.115 -1.079 1.490 1.00 71.25 H new ATOM 0 HG12 ILE A 25 -0.214 0.906 1.520 1.00 62.35 H new ATOM 0 HG13 ILE A 25 1.267 1.074 2.443 1.00 62.35 H new ATOM 0 HG21 ILE A 25 0.929 -0.975 -0.692 1.00 2.42 H new ATOM 0 HG22 ILE A 25 0.660 -2.526 0.137 1.00 2.42 H new ATOM 0 HG23 ILE A 25 -0.614 -1.284 0.139 1.00 2.42 H new ATOM 0 HD11 ILE A 25 1.303 2.504 0.460 1.00 14.23 H new ATOM 0 HD12 ILE A 25 2.566 1.255 0.350 1.00 14.23 H new ATOM 0 HD13 ILE A 25 1.062 1.085 -0.587 1.00 14.23 H new ATOM 443 N LEU A 26 1.688 -3.621 2.713 1.00 54.23 N ATOM 444 CA LEU A 26 1.903 -5.087 2.637 1.00 55.31 C ATOM 445 C LEU A 26 1.142 -5.851 3.747 1.00 15.04 C ATOM 446 O LEU A 26 0.603 -6.929 3.498 1.00 22.10 O ATOM 447 CB LEU A 26 3.420 -5.419 2.693 1.00 25.32 C ATOM 448 CG LEU A 26 4.256 -4.976 1.453 1.00 40.41 C ATOM 449 CD1 LEU A 26 5.752 -5.337 1.618 1.00 0.41 C ATOM 450 CD2 LEU A 26 3.663 -5.559 0.141 1.00 10.52 C ATOM 0 H LEU A 26 2.549 -3.084 2.817 1.00 54.23 H new ATOM 0 HA LEU A 26 1.499 -5.421 1.681 1.00 55.31 H new ATOM 0 HB2 LEU A 26 3.843 -4.949 3.580 1.00 25.32 H new ATOM 0 HB3 LEU A 26 3.533 -6.496 2.818 1.00 25.32 H new ATOM 0 HG LEU A 26 4.197 -3.890 1.384 1.00 40.41 H new ATOM 0 HD11 LEU A 26 6.304 -5.014 0.735 1.00 0.41 H new ATOM 0 HD12 LEU A 26 6.152 -4.836 2.500 1.00 0.41 H new ATOM 0 HD13 LEU A 26 5.855 -6.416 1.735 1.00 0.41 H new ATOM 0 HD21 LEU A 26 4.266 -5.234 -0.707 1.00 10.52 H new ATOM 0 HD22 LEU A 26 3.667 -6.648 0.192 1.00 10.52 H new ATOM 0 HD23 LEU A 26 2.640 -5.205 0.015 1.00 10.52 H new ATOM 462 N LEU A 27 1.085 -5.253 4.951 1.00 71.11 N ATOM 463 CA LEU A 27 0.422 -5.853 6.135 1.00 42.31 C ATOM 464 C LEU A 27 -1.109 -6.039 5.928 1.00 43.11 C ATOM 465 O LEU A 27 -1.649 -7.128 6.150 1.00 71.30 O ATOM 466 CB LEU A 27 0.698 -4.981 7.391 1.00 34.42 C ATOM 467 CG LEU A 27 0.149 -5.524 8.752 1.00 21.22 C ATOM 468 CD1 LEU A 27 0.732 -6.922 9.084 1.00 74.34 C ATOM 469 CD2 LEU A 27 0.414 -4.514 9.895 1.00 15.21 C ATOM 0 H LEU A 27 1.497 -4.338 5.136 1.00 71.11 H new ATOM 0 HA LEU A 27 0.844 -6.847 6.279 1.00 42.31 H new ATOM 0 HB2 LEU A 27 1.776 -4.851 7.486 1.00 34.42 H new ATOM 0 HB3 LEU A 27 0.271 -3.993 7.221 1.00 34.42 H new ATOM 0 HG LEU A 27 -0.930 -5.642 8.653 1.00 21.22 H new ATOM 0 HD11 LEU A 27 0.329 -7.268 10.036 1.00 74.34 H new ATOM 0 HD12 LEU A 27 0.460 -7.626 8.298 1.00 74.34 H new ATOM 0 HD13 LEU A 27 1.818 -6.857 9.152 1.00 74.34 H new ATOM 0 HD21 LEU A 27 0.024 -4.913 10.831 1.00 15.21 H new ATOM 0 HD22 LEU A 27 1.487 -4.347 9.991 1.00 15.21 H new ATOM 0 HD23 LEU A 27 -0.082 -3.570 9.669 1.00 15.21 H new ATOM 481 N GLU A 28 -1.799 -4.968 5.514 1.00 64.25 N ATOM 482 CA GLU A 28 -3.261 -5.007 5.272 1.00 43.33 C ATOM 483 C GLU A 28 -3.625 -5.675 3.925 1.00 61.45 C ATOM 484 O GLU A 28 -4.748 -6.138 3.755 1.00 23.32 O ATOM 485 CB GLU A 28 -3.861 -3.586 5.360 1.00 31.53 C ATOM 486 CG GLU A 28 -3.597 -2.871 6.706 1.00 42.23 C ATOM 487 CD GLU A 28 -4.092 -3.663 7.934 1.00 15.10 C ATOM 488 OE1 GLU A 28 -5.323 -3.824 8.093 1.00 74.53 O ATOM 489 OE2 GLU A 28 -3.261 -4.148 8.733 1.00 33.30 O ATOM 0 H GLU A 28 -1.373 -4.058 5.337 1.00 64.25 H new ATOM 0 HA GLU A 28 -3.698 -5.626 6.055 1.00 43.33 H new ATOM 0 HB2 GLU A 28 -3.451 -2.980 4.552 1.00 31.53 H new ATOM 0 HB3 GLU A 28 -4.937 -3.647 5.198 1.00 31.53 H new ATOM 0 HG2 GLU A 28 -2.527 -2.690 6.808 1.00 42.23 H new ATOM 0 HG3 GLU A 28 -4.085 -1.896 6.692 1.00 42.23 H new ATOM 496 N CYS A 29 -2.679 -5.711 2.971 1.00 15.33 N ATOM 497 CA CYS A 29 -2.894 -6.372 1.651 1.00 74.32 C ATOM 498 C CYS A 29 -2.836 -7.915 1.753 1.00 4.40 C ATOM 499 O CYS A 29 -3.651 -8.611 1.137 1.00 65.15 O ATOM 500 CB CYS A 29 -1.898 -5.856 0.585 1.00 64.54 C ATOM 501 SG CYS A 29 -2.217 -4.158 0.052 1.00 55.54 S ATOM 0 H CYS A 29 -1.755 -5.293 3.079 1.00 15.33 H new ATOM 0 HA CYS A 29 -3.901 -6.103 1.332 1.00 74.32 H new ATOM 0 HB2 CYS A 29 -0.886 -5.917 0.986 1.00 64.54 H new ATOM 0 HB3 CYS A 29 -1.937 -6.513 -0.284 1.00 64.54 H new ATOM 0 HG CYS A 29 -1.659 -3.330 0.884 1.00 55.54 H new ATOM 507 N GLN A 30 -1.875 -8.447 2.536 1.00 13.30 N ATOM 508 CA GLN A 30 -1.770 -9.911 2.801 1.00 42.32 C ATOM 509 C GLN A 30 -2.933 -10.403 3.704 1.00 60.42 C ATOM 510 O GLN A 30 -3.355 -11.559 3.619 1.00 3.11 O ATOM 511 CB GLN A 30 -0.401 -10.261 3.453 1.00 44.00 C ATOM 512 CG GLN A 30 -0.187 -9.655 4.860 1.00 44.20 C ATOM 513 CD GLN A 30 1.174 -9.954 5.488 1.00 25.22 C ATOM 514 OE1 GLN A 30 2.167 -10.166 4.803 1.00 23.55 O ATOM 515 NE2 GLN A 30 1.233 -9.947 6.804 1.00 43.22 N ATOM 0 H GLN A 30 -1.157 -7.891 3.000 1.00 13.30 H new ATOM 0 HA GLN A 30 -1.840 -10.424 1.842 1.00 42.32 H new ATOM 0 HB2 GLN A 30 -0.312 -11.345 3.521 1.00 44.00 H new ATOM 0 HB3 GLN A 30 0.398 -9.916 2.797 1.00 44.00 H new ATOM 0 HG2 GLN A 30 -0.313 -8.574 4.797 1.00 44.20 H new ATOM 0 HG3 GLN A 30 -0.967 -10.029 5.523 1.00 44.20 H new ATOM 0 HE21 GLN A 30 0.391 -9.768 7.351 1.00 43.22 H new ATOM 0 HE22 GLN A 30 2.121 -10.121 7.276 1.00 43.22 H new ATOM 524 N LYS A 31 -3.430 -9.495 4.561 1.00 24.34 N ATOM 525 CA LYS A 31 -4.566 -9.750 5.468 1.00 5.25 C ATOM 526 C LYS A 31 -5.912 -9.777 4.690 1.00 54.42 C ATOM 527 O LYS A 31 -6.550 -10.828 4.559 1.00 35.32 O ATOM 528 CB LYS A 31 -4.590 -8.643 6.564 1.00 2.40 C ATOM 529 CG LYS A 31 -5.763 -8.737 7.571 1.00 61.51 C ATOM 530 CD LYS A 31 -5.839 -7.511 8.513 1.00 24.41 C ATOM 531 CE LYS A 31 -4.581 -7.336 9.384 1.00 22.15 C ATOM 532 NZ LYS A 31 -4.697 -6.161 10.282 1.00 63.21 N ATOM 0 H LYS A 31 -3.051 -8.552 4.646 1.00 24.34 H new ATOM 0 HA LYS A 31 -4.440 -10.728 5.933 1.00 5.25 H new ATOM 0 HB2 LYS A 31 -3.652 -8.683 7.118 1.00 2.40 H new ATOM 0 HB3 LYS A 31 -4.630 -7.670 6.074 1.00 2.40 H new ATOM 0 HG2 LYS A 31 -6.701 -8.828 7.023 1.00 61.51 H new ATOM 0 HG3 LYS A 31 -5.653 -9.643 8.168 1.00 61.51 H new ATOM 0 HD2 LYS A 31 -5.988 -6.611 7.916 1.00 24.41 H new ATOM 0 HD3 LYS A 31 -6.710 -7.612 9.160 1.00 24.41 H new ATOM 0 HE2 LYS A 31 -4.422 -8.235 9.979 1.00 22.15 H new ATOM 0 HE3 LYS A 31 -3.707 -7.220 8.743 1.00 22.15 H new ATOM 0 HZ1 LYS A 31 -4.283 -6.390 11.208 1.00 63.21 H new ATOM 0 HZ2 LYS A 31 -4.190 -5.354 9.865 1.00 63.21 H new ATOM 0 HZ3 LYS A 31 -5.700 -5.914 10.403 1.00 63.21 H new ATOM 546 N ARG A 32 -6.298 -8.607 4.157 1.00 71.13 N ATOM 547 CA ARG A 32 -7.623 -8.372 3.533 1.00 53.31 C ATOM 548 C ARG A 32 -7.666 -8.911 2.085 1.00 45.12 C ATOM 549 O ARG A 32 -8.505 -9.751 1.744 1.00 13.23 O ATOM 550 CB ARG A 32 -7.935 -6.848 3.553 1.00 34.24 C ATOM 551 CG ARG A 32 -7.807 -6.197 4.953 1.00 40.43 C ATOM 552 CD ARG A 32 -7.931 -4.663 4.917 1.00 32.12 C ATOM 553 NE ARG A 32 -7.695 -4.066 6.241 1.00 4.33 N ATOM 554 CZ ARG A 32 -8.603 -3.493 7.001 1.00 73.24 C ATOM 555 NH1 ARG A 32 -9.828 -3.347 6.599 1.00 0.15 N ATOM 556 NH2 ARG A 32 -8.263 -3.056 8.163 1.00 64.41 N ATOM 0 H ARG A 32 -5.696 -7.784 4.144 1.00 71.13 H new ATOM 0 HA ARG A 32 -8.379 -8.909 4.105 1.00 53.31 H new ATOM 0 HB2 ARG A 32 -7.260 -6.340 2.864 1.00 34.24 H new ATOM 0 HB3 ARG A 32 -8.947 -6.690 3.181 1.00 34.24 H new ATOM 0 HG2 ARG A 32 -8.578 -6.603 5.608 1.00 40.43 H new ATOM 0 HG3 ARG A 32 -6.845 -6.468 5.387 1.00 40.43 H new ATOM 0 HD2 ARG A 32 -7.215 -4.257 4.202 1.00 32.12 H new ATOM 0 HD3 ARG A 32 -8.925 -4.387 4.565 1.00 32.12 H new ATOM 0 HE ARG A 32 -6.742 -4.099 6.602 1.00 4.33 H new ATOM 0 HH11 ARG A 32 -10.105 -3.680 5.675 1.00 0.15 H new ATOM 0 HH12 ARG A 32 -10.514 -2.899 7.207 1.00 0.15 H new ATOM 0 HH21 ARG A 32 -7.300 -3.156 8.484 1.00 64.41 H new ATOM 0 HH22 ARG A 32 -8.957 -2.610 8.763 1.00 64.41 H new ATOM 570 N GLY A 33 -6.736 -8.423 1.247 1.00 72.32 N ATOM 571 CA GLY A 33 -6.670 -8.798 -0.176 1.00 31.21 C ATOM 572 C GLY A 33 -6.585 -7.574 -1.104 1.00 51.34 C ATOM 573 O GLY A 33 -7.019 -6.483 -0.711 1.00 70.52 O ATOM 0 H GLY A 33 -6.014 -7.762 1.534 1.00 72.32 H new ATOM 0 HA2 GLY A 33 -5.801 -9.436 -0.341 1.00 31.21 H new ATOM 0 HA3 GLY A 33 -7.551 -9.386 -0.435 1.00 31.21 H new ATOM 577 N PRO A 34 -6.009 -7.711 -2.347 1.00 55.15 N ATOM 578 CA PRO A 34 -5.943 -6.605 -3.344 1.00 74.43 C ATOM 579 C PRO A 34 -7.348 -6.173 -3.855 1.00 22.22 C ATOM 580 O PRO A 34 -7.909 -6.780 -4.773 1.00 2.03 O ATOM 581 CB PRO A 34 -5.056 -7.187 -4.489 1.00 71.21 C ATOM 582 CG PRO A 34 -4.374 -8.382 -3.883 1.00 21.42 C ATOM 583 CD PRO A 34 -5.348 -8.935 -2.868 1.00 23.13 C ATOM 0 HA PRO A 34 -5.530 -5.692 -2.915 1.00 74.43 H new ATOM 0 HB2 PRO A 34 -5.660 -7.472 -5.350 1.00 71.21 H new ATOM 0 HB3 PRO A 34 -4.330 -6.453 -4.838 1.00 71.21 H new ATOM 0 HG2 PRO A 34 -4.137 -9.125 -4.644 1.00 21.42 H new ATOM 0 HG3 PRO A 34 -3.434 -8.099 -3.410 1.00 21.42 H new ATOM 0 HD2 PRO A 34 -6.064 -9.618 -3.325 1.00 23.13 H new ATOM 0 HD3 PRO A 34 -4.839 -9.488 -2.078 1.00 23.13 H new ATOM 591 N SER A 35 -7.918 -5.137 -3.209 1.00 0.25 N ATOM 592 CA SER A 35 -9.268 -4.596 -3.528 1.00 41.13 C ATOM 593 C SER A 35 -9.281 -3.058 -3.398 1.00 43.21 C ATOM 594 O SER A 35 -8.479 -2.496 -2.647 1.00 22.21 O ATOM 595 CB SER A 35 -10.337 -5.217 -2.585 1.00 73.13 C ATOM 596 OG SER A 35 -10.423 -6.628 -2.740 1.00 74.13 O ATOM 0 H SER A 35 -7.457 -4.644 -2.445 1.00 0.25 H new ATOM 0 HA SER A 35 -9.508 -4.862 -4.558 1.00 41.13 H new ATOM 0 HB2 SER A 35 -10.091 -4.979 -1.550 1.00 73.13 H new ATOM 0 HB3 SER A 35 -11.309 -4.769 -2.792 1.00 73.13 H new ATOM 0 HG SER A 35 -11.103 -6.983 -2.131 1.00 74.13 H new ATOM 602 N SER A 36 -10.214 -2.395 -4.109 1.00 63.42 N ATOM 603 CA SER A 36 -10.314 -0.908 -4.143 1.00 3.11 C ATOM 604 C SER A 36 -10.554 -0.301 -2.741 1.00 0.53 C ATOM 605 O SER A 36 -9.960 0.719 -2.403 1.00 50.10 O ATOM 606 CB SER A 36 -11.434 -0.453 -5.106 1.00 4.21 C ATOM 607 OG SER A 36 -12.708 -0.909 -4.676 1.00 3.00 O ATOM 0 H SER A 36 -10.920 -2.865 -4.676 1.00 63.42 H new ATOM 0 HA SER A 36 -9.354 -0.541 -4.505 1.00 3.11 H new ATOM 0 HB2 SER A 36 -11.439 0.635 -5.171 1.00 4.21 H new ATOM 0 HB3 SER A 36 -11.230 -0.832 -6.108 1.00 4.21 H new ATOM 0 HG SER A 36 -13.394 -0.603 -5.305 1.00 3.00 H new ATOM 613 N LYS A 37 -11.411 -0.960 -1.932 1.00 1.00 N ATOM 614 CA LYS A 37 -11.691 -0.540 -0.533 1.00 71.41 C ATOM 615 C LYS A 37 -10.466 -0.739 0.399 1.00 15.32 C ATOM 616 O LYS A 37 -10.351 -0.056 1.419 1.00 73.10 O ATOM 617 CB LYS A 37 -12.913 -1.303 0.049 1.00 73.14 C ATOM 618 CG LYS A 37 -14.258 -1.006 -0.656 1.00 41.00 C ATOM 619 CD LYS A 37 -15.465 -1.656 0.069 1.00 35.34 C ATOM 620 CE LYS A 37 -15.390 -3.197 0.115 1.00 11.41 C ATOM 621 NZ LYS A 37 -15.465 -3.806 -1.235 1.00 13.13 N ATOM 0 H LYS A 37 -11.926 -1.791 -2.222 1.00 1.00 H new ATOM 0 HA LYS A 37 -11.917 0.526 -0.574 1.00 71.41 H new ATOM 0 HB2 LYS A 37 -12.717 -2.374 -0.009 1.00 73.14 H new ATOM 0 HB3 LYS A 37 -13.010 -1.054 1.106 1.00 73.14 H new ATOM 0 HG2 LYS A 37 -14.407 0.073 -0.707 1.00 41.00 H new ATOM 0 HG3 LYS A 37 -14.215 -1.371 -1.682 1.00 41.00 H new ATOM 0 HD2 LYS A 37 -15.519 -1.271 1.087 1.00 35.34 H new ATOM 0 HD3 LYS A 37 -16.385 -1.358 -0.434 1.00 35.34 H new ATOM 0 HE2 LYS A 37 -14.459 -3.499 0.596 1.00 11.41 H new ATOM 0 HE3 LYS A 37 -16.205 -3.580 0.729 1.00 11.41 H new ATOM 0 HZ1 LYS A 37 -15.445 -4.842 -1.150 1.00 13.13 H new ATOM 0 HZ2 LYS A 37 -16.349 -3.514 -1.699 1.00 13.13 H new ATOM 0 HZ3 LYS A 37 -14.654 -3.490 -1.804 1.00 13.13 H new ATOM 635 N THR A 38 -9.557 -1.668 0.035 1.00 33.03 N ATOM 636 CA THR A 38 -8.343 -1.971 0.835 1.00 3.20 C ATOM 637 C THR A 38 -7.286 -0.879 0.586 1.00 10.20 C ATOM 638 O THR A 38 -6.658 -0.377 1.517 1.00 52.31 O ATOM 639 CB THR A 38 -7.747 -3.381 0.478 1.00 64.32 C ATOM 640 OG1 THR A 38 -8.749 -4.397 0.667 1.00 64.05 O ATOM 641 CG2 THR A 38 -6.498 -3.735 1.322 1.00 1.44 C ATOM 0 H THR A 38 -9.639 -2.227 -0.814 1.00 33.03 H new ATOM 0 HA THR A 38 -8.625 -1.989 1.888 1.00 3.20 H new ATOM 0 HB THR A 38 -7.437 -3.338 -0.566 1.00 64.32 H new ATOM 0 HG1 THR A 38 -8.440 -5.239 0.272 1.00 64.05 H new ATOM 0 HG21 THR A 38 -6.130 -4.719 1.032 1.00 1.44 H new ATOM 0 HG22 THR A 38 -5.720 -2.991 1.150 1.00 1.44 H new ATOM 0 HG23 THR A 38 -6.764 -3.744 2.379 1.00 1.44 H new ATOM 649 N PHE A 39 -7.142 -0.502 -0.695 1.00 72.43 N ATOM 650 CA PHE A 39 -6.234 0.578 -1.135 1.00 10.21 C ATOM 651 C PHE A 39 -6.769 1.970 -0.730 1.00 10.45 C ATOM 652 O PHE A 39 -5.988 2.897 -0.522 1.00 4.43 O ATOM 653 CB PHE A 39 -6.015 0.495 -2.666 1.00 25.00 C ATOM 654 CG PHE A 39 -5.331 -0.797 -3.120 1.00 20.23 C ATOM 655 CD1 PHE A 39 -4.121 -1.198 -2.550 1.00 64.15 C ATOM 656 CD2 PHE A 39 -5.892 -1.611 -4.103 1.00 30.35 C ATOM 657 CE1 PHE A 39 -3.499 -2.362 -2.951 1.00 41.21 C ATOM 658 CE2 PHE A 39 -5.266 -2.776 -4.503 1.00 15.41 C ATOM 659 CZ PHE A 39 -4.074 -3.153 -3.925 1.00 63.04 C ATOM 0 H PHE A 39 -7.654 -0.939 -1.462 1.00 72.43 H new ATOM 0 HA PHE A 39 -5.276 0.442 -0.634 1.00 10.21 H new ATOM 0 HB2 PHE A 39 -6.979 0.581 -3.167 1.00 25.00 H new ATOM 0 HB3 PHE A 39 -5.413 1.346 -2.985 1.00 25.00 H new ATOM 0 HD1 PHE A 39 -3.666 -0.588 -1.784 1.00 64.15 H new ATOM 0 HD2 PHE A 39 -6.829 -1.327 -4.558 1.00 30.35 H new ATOM 0 HE1 PHE A 39 -2.561 -2.655 -2.502 1.00 41.21 H new ATOM 0 HE2 PHE A 39 -5.712 -3.392 -5.270 1.00 15.41 H new ATOM 0 HZ PHE A 39 -3.589 -4.067 -4.234 1.00 63.04 H new ATOM 669 N ALA A 40 -8.108 2.101 -0.635 1.00 1.45 N ATOM 670 CA ALA A 40 -8.778 3.330 -0.144 1.00 14.14 C ATOM 671 C ALA A 40 -8.659 3.460 1.393 1.00 55.12 C ATOM 672 O ALA A 40 -8.551 4.572 1.927 1.00 43.42 O ATOM 673 CB ALA A 40 -10.252 3.347 -0.576 1.00 74.02 C ATOM 0 H ALA A 40 -8.758 1.360 -0.896 1.00 1.45 H new ATOM 0 HA ALA A 40 -8.274 4.188 -0.590 1.00 14.14 H new ATOM 0 HB1 ALA A 40 -10.729 4.255 -0.208 1.00 74.02 H new ATOM 0 HB2 ALA A 40 -10.313 3.321 -1.664 1.00 74.02 H new ATOM 0 HB3 ALA A 40 -10.762 2.477 -0.163 1.00 74.02 H new ATOM 679 N TYR A 41 -8.689 2.307 2.099 1.00 44.31 N ATOM 680 CA TYR A 41 -8.427 2.246 3.557 1.00 21.44 C ATOM 681 C TYR A 41 -6.973 2.678 3.862 1.00 43.12 C ATOM 682 O TYR A 41 -6.737 3.493 4.745 1.00 44.41 O ATOM 683 CB TYR A 41 -8.689 0.818 4.122 1.00 44.33 C ATOM 684 CG TYR A 41 -8.346 0.676 5.622 1.00 25.23 C ATOM 685 CD1 TYR A 41 -9.167 1.240 6.604 1.00 45.42 C ATOM 686 CD2 TYR A 41 -7.182 0.018 6.048 1.00 13.00 C ATOM 687 CE1 TYR A 41 -8.846 1.151 7.941 1.00 12.22 C ATOM 688 CE2 TYR A 41 -6.865 -0.076 7.388 1.00 25.21 C ATOM 689 CZ TYR A 41 -7.697 0.494 8.329 1.00 15.15 C ATOM 690 OH TYR A 41 -7.377 0.407 9.665 1.00 71.23 O ATOM 0 H TYR A 41 -8.893 1.400 1.680 1.00 44.31 H new ATOM 0 HA TYR A 41 -9.115 2.935 4.047 1.00 21.44 H new ATOM 0 HB2 TYR A 41 -9.738 0.563 3.972 1.00 44.33 H new ATOM 0 HB3 TYR A 41 -8.101 0.097 3.553 1.00 44.33 H new ATOM 0 HD1 TYR A 41 -10.069 1.755 6.309 1.00 45.42 H new ATOM 0 HD2 TYR A 41 -6.523 -0.422 5.315 1.00 13.00 H new ATOM 0 HE1 TYR A 41 -9.493 1.595 8.684 1.00 12.22 H new ATOM 0 HE2 TYR A 41 -5.969 -0.594 7.698 1.00 25.21 H new ATOM 0 HH TYR A 41 -6.538 -0.088 9.769 1.00 71.23 H new ATOM 700 N LEU A 42 -6.024 2.099 3.110 1.00 1.12 N ATOM 701 CA LEU A 42 -4.580 2.431 3.186 1.00 31.04 C ATOM 702 C LEU A 42 -4.288 3.873 2.707 1.00 24.24 C ATOM 703 O LEU A 42 -3.313 4.484 3.132 1.00 1.10 O ATOM 704 CB LEU A 42 -3.777 1.402 2.358 1.00 44.44 C ATOM 705 CG LEU A 42 -3.748 -0.046 2.943 1.00 24.52 C ATOM 706 CD1 LEU A 42 -3.201 -1.063 1.913 1.00 54.33 C ATOM 707 CD2 LEU A 42 -2.942 -0.079 4.264 1.00 70.52 C ATOM 0 H LEU A 42 -6.234 1.377 2.421 1.00 1.12 H new ATOM 0 HA LEU A 42 -4.271 2.382 4.230 1.00 31.04 H new ATOM 0 HB2 LEU A 42 -4.196 1.362 1.353 1.00 44.44 H new ATOM 0 HB3 LEU A 42 -2.751 1.758 2.262 1.00 44.44 H new ATOM 0 HG LEU A 42 -4.773 -0.344 3.167 1.00 24.52 H new ATOM 0 HD11 LEU A 42 -3.195 -2.060 2.354 1.00 54.33 H new ATOM 0 HD12 LEU A 42 -3.837 -1.062 1.028 1.00 54.33 H new ATOM 0 HD13 LEU A 42 -2.186 -0.785 1.631 1.00 54.33 H new ATOM 0 HD21 LEU A 42 -2.932 -1.095 4.659 1.00 70.52 H new ATOM 0 HD22 LEU A 42 -1.919 0.247 4.075 1.00 70.52 H new ATOM 0 HD23 LEU A 42 -3.407 0.588 4.991 1.00 70.52 H new ATOM 719 N ALA A 43 -5.144 4.395 1.814 1.00 11.13 N ATOM 720 CA ALA A 43 -5.099 5.810 1.384 1.00 12.01 C ATOM 721 C ALA A 43 -5.466 6.759 2.546 1.00 1.21 C ATOM 722 O ALA A 43 -4.828 7.785 2.742 1.00 13.51 O ATOM 723 CB ALA A 43 -6.036 6.029 0.191 1.00 54.23 C ATOM 0 H ALA A 43 -5.885 3.854 1.369 1.00 11.13 H new ATOM 0 HA ALA A 43 -4.079 6.041 1.077 1.00 12.01 H new ATOM 0 HB1 ALA A 43 -5.995 7.074 -0.117 1.00 54.23 H new ATOM 0 HB2 ALA A 43 -5.724 5.394 -0.638 1.00 54.23 H new ATOM 0 HB3 ALA A 43 -7.056 5.775 0.478 1.00 54.23 H new ATOM 729 N ALA A 44 -6.499 6.386 3.319 1.00 61.31 N ATOM 730 CA ALA A 44 -6.920 7.136 4.529 1.00 12.22 C ATOM 731 C ALA A 44 -5.909 6.949 5.695 1.00 23.25 C ATOM 732 O ALA A 44 -5.656 7.874 6.475 1.00 55.54 O ATOM 733 CB ALA A 44 -8.327 6.689 4.955 1.00 3.04 C ATOM 0 H ALA A 44 -7.068 5.561 3.130 1.00 61.31 H new ATOM 0 HA ALA A 44 -6.941 8.198 4.283 1.00 12.22 H new ATOM 0 HB1 ALA A 44 -8.631 7.242 5.843 1.00 3.04 H new ATOM 0 HB2 ALA A 44 -9.031 6.885 4.147 1.00 3.04 H new ATOM 0 HB3 ALA A 44 -8.318 5.622 5.178 1.00 3.04 H new ATOM 739 N LYS A 45 -5.334 5.740 5.767 1.00 44.12 N ATOM 740 CA LYS A 45 -4.352 5.331 6.795 1.00 54.31 C ATOM 741 C LYS A 45 -3.021 6.106 6.643 1.00 11.55 C ATOM 742 O LYS A 45 -2.403 6.517 7.633 1.00 11.44 O ATOM 743 CB LYS A 45 -4.107 3.798 6.665 1.00 44.34 C ATOM 744 CG LYS A 45 -3.096 3.184 7.657 1.00 2.22 C ATOM 745 CD LYS A 45 -3.544 3.304 9.130 1.00 54.53 C ATOM 746 CE LYS A 45 -2.535 2.672 10.105 1.00 71.20 C ATOM 747 NZ LYS A 45 -2.943 2.860 11.518 1.00 11.04 N ATOM 0 H LYS A 45 -5.540 4.998 5.098 1.00 44.12 H new ATOM 0 HA LYS A 45 -4.750 5.564 7.783 1.00 54.31 H new ATOM 0 HB2 LYS A 45 -5.062 3.287 6.788 1.00 44.34 H new ATOM 0 HB3 LYS A 45 -3.762 3.591 5.652 1.00 44.34 H new ATOM 0 HG2 LYS A 45 -2.949 2.132 7.413 1.00 2.22 H new ATOM 0 HG3 LYS A 45 -2.131 3.677 7.535 1.00 2.22 H new ATOM 0 HD2 LYS A 45 -3.677 4.356 9.381 1.00 54.53 H new ATOM 0 HD3 LYS A 45 -4.514 2.822 9.252 1.00 54.53 H new ATOM 0 HE2 LYS A 45 -2.442 1.607 9.892 1.00 71.20 H new ATOM 0 HE3 LYS A 45 -1.552 3.115 9.949 1.00 71.20 H new ATOM 0 HZ1 LYS A 45 -2.238 2.421 12.144 1.00 11.04 H new ATOM 0 HZ2 LYS A 45 -3.007 3.876 11.728 1.00 11.04 H new ATOM 0 HZ3 LYS A 45 -3.870 2.415 11.674 1.00 11.04 H new ATOM 761 N LEU A 46 -2.597 6.297 5.381 1.00 3.43 N ATOM 762 CA LEU A 46 -1.300 6.931 5.032 1.00 41.14 C ATOM 763 C LEU A 46 -1.483 8.344 4.416 1.00 51.24 C ATOM 764 O LEU A 46 -0.523 8.907 3.885 1.00 51.50 O ATOM 765 CB LEU A 46 -0.536 6.008 4.042 1.00 70.22 C ATOM 766 CG LEU A 46 -0.376 4.520 4.493 1.00 54.42 C ATOM 767 CD1 LEU A 46 0.272 3.677 3.386 1.00 40.11 C ATOM 768 CD2 LEU A 46 0.404 4.402 5.828 1.00 73.12 C ATOM 0 H LEU A 46 -3.143 6.017 4.566 1.00 3.43 H new ATOM 0 HA LEU A 46 -0.726 7.058 5.950 1.00 41.14 H new ATOM 0 HB2 LEU A 46 -1.055 6.025 3.084 1.00 70.22 H new ATOM 0 HB3 LEU A 46 0.456 6.427 3.875 1.00 70.22 H new ATOM 0 HG LEU A 46 -1.375 4.123 4.674 1.00 54.42 H new ATOM 0 HD11 LEU A 46 0.372 2.646 3.725 1.00 40.11 H new ATOM 0 HD12 LEU A 46 -0.353 3.706 2.493 1.00 40.11 H new ATOM 0 HD13 LEU A 46 1.258 4.079 3.152 1.00 40.11 H new ATOM 0 HD21 LEU A 46 0.493 3.352 6.106 1.00 73.12 H new ATOM 0 HD22 LEU A 46 1.399 4.831 5.707 1.00 73.12 H new ATOM 0 HD23 LEU A 46 -0.131 4.940 6.611 1.00 73.12 H new ATOM 780 N ASP A 47 -2.723 8.899 4.518 1.00 73.03 N ATOM 781 CA ASP A 47 -3.167 10.212 3.920 1.00 53.34 C ATOM 782 C ASP A 47 -2.819 10.393 2.399 1.00 74.34 C ATOM 783 O ASP A 47 -2.798 11.516 1.882 1.00 12.43 O ATOM 784 CB ASP A 47 -2.731 11.446 4.790 1.00 24.40 C ATOM 785 CG ASP A 47 -1.214 11.620 4.987 1.00 14.32 C ATOM 786 OD1 ASP A 47 -0.505 11.971 4.014 1.00 71.15 O ATOM 787 OD2 ASP A 47 -0.713 11.367 6.104 1.00 73.32 O ATOM 0 H ASP A 47 -3.473 8.438 5.033 1.00 73.03 H new ATOM 0 HA ASP A 47 -4.256 10.170 3.946 1.00 53.34 H new ATOM 0 HB2 ASP A 47 -3.125 12.351 4.328 1.00 24.40 H new ATOM 0 HB3 ASP A 47 -3.199 11.360 5.771 1.00 24.40 H new ATOM 792 N LYS A 48 -2.619 9.266 1.678 1.00 4.11 N ATOM 793 CA LYS A 48 -2.294 9.258 0.221 1.00 62.03 C ATOM 794 C LYS A 48 -3.553 8.964 -0.636 1.00 63.31 C ATOM 795 O LYS A 48 -4.669 8.942 -0.124 1.00 62.11 O ATOM 796 CB LYS A 48 -1.175 8.214 -0.066 1.00 13.33 C ATOM 797 CG LYS A 48 0.132 8.442 0.732 1.00 21.44 C ATOM 798 CD LYS A 48 0.767 9.835 0.486 1.00 51.20 C ATOM 799 CE LYS A 48 2.024 10.065 1.341 1.00 32.23 C ATOM 800 NZ LYS A 48 1.748 9.919 2.796 1.00 15.53 N ATOM 0 H LYS A 48 -2.677 8.332 2.084 1.00 4.11 H new ATOM 0 HA LYS A 48 -1.934 10.249 -0.056 1.00 62.03 H new ATOM 0 HB2 LYS A 48 -1.556 7.219 0.162 1.00 13.33 H new ATOM 0 HB3 LYS A 48 -0.944 8.231 -1.131 1.00 13.33 H new ATOM 0 HG2 LYS A 48 -0.076 8.328 1.796 1.00 21.44 H new ATOM 0 HG3 LYS A 48 0.853 7.670 0.463 1.00 21.44 H new ATOM 0 HD2 LYS A 48 1.025 9.933 -0.568 1.00 51.20 H new ATOM 0 HD3 LYS A 48 0.033 10.610 0.708 1.00 51.20 H new ATOM 0 HE2 LYS A 48 2.797 9.355 1.046 1.00 32.23 H new ATOM 0 HE3 LYS A 48 2.417 11.063 1.146 1.00 32.23 H new ATOM 0 HZ1 LYS A 48 2.048 10.781 3.295 1.00 15.53 H new ATOM 0 HZ2 LYS A 48 0.729 9.771 2.943 1.00 15.53 H new ATOM 0 HZ3 LYS A 48 2.273 9.103 3.169 1.00 15.53 H new ATOM 814 N ASN A 49 -3.363 8.769 -1.956 1.00 45.22 N ATOM 815 CA ASN A 49 -4.457 8.406 -2.899 1.00 73.25 C ATOM 816 C ASN A 49 -4.459 6.874 -3.168 1.00 72.25 C ATOM 817 O ASN A 49 -3.385 6.273 -3.212 1.00 32.14 O ATOM 818 CB ASN A 49 -4.278 9.186 -4.221 1.00 21.34 C ATOM 819 CG ASN A 49 -4.397 10.700 -4.036 1.00 3.21 C ATOM 820 OD1 ASN A 49 -5.467 11.274 -4.176 1.00 65.52 O ATOM 821 ND2 ASN A 49 -3.304 11.356 -3.696 1.00 55.21 N ATOM 0 H ASN A 49 -2.451 8.857 -2.405 1.00 45.22 H new ATOM 0 HA ASN A 49 -5.415 8.673 -2.453 1.00 73.25 H new ATOM 0 HB2 ASN A 49 -3.302 8.952 -4.646 1.00 21.34 H new ATOM 0 HB3 ASN A 49 -5.027 8.852 -4.939 1.00 21.34 H new ATOM 0 HD21 ASN A 49 -3.341 12.364 -3.544 1.00 55.21 H new ATOM 0 HD22 ASN A 49 -2.422 10.855 -3.585 1.00 55.21 H new ATOM 828 N PRO A 50 -5.667 6.223 -3.367 1.00 44.14 N ATOM 829 CA PRO A 50 -5.777 4.746 -3.605 1.00 20.25 C ATOM 830 C PRO A 50 -4.975 4.248 -4.835 1.00 44.44 C ATOM 831 O PRO A 50 -4.480 3.119 -4.842 1.00 22.15 O ATOM 832 CB PRO A 50 -7.300 4.522 -3.809 1.00 52.13 C ATOM 833 CG PRO A 50 -7.953 5.695 -3.141 1.00 23.15 C ATOM 834 CD PRO A 50 -7.014 6.860 -3.360 1.00 54.55 C ATOM 0 HA PRO A 50 -5.353 4.183 -2.774 1.00 20.25 H new ATOM 0 HB2 PRO A 50 -7.555 4.478 -4.868 1.00 52.13 H new ATOM 0 HB3 PRO A 50 -7.625 3.582 -3.363 1.00 52.13 H new ATOM 0 HG2 PRO A 50 -8.934 5.896 -3.572 1.00 23.15 H new ATOM 0 HG3 PRO A 50 -8.104 5.507 -2.078 1.00 23.15 H new ATOM 0 HD2 PRO A 50 -7.221 7.372 -4.300 1.00 54.55 H new ATOM 0 HD3 PRO A 50 -7.103 7.602 -2.567 1.00 54.55 H new ATOM 842 N ASN A 51 -4.876 5.111 -5.869 1.00 10.34 N ATOM 843 CA ASN A 51 -4.051 4.865 -7.081 1.00 64.10 C ATOM 844 C ASN A 51 -2.552 4.722 -6.720 1.00 62.42 C ATOM 845 O ASN A 51 -1.890 3.768 -7.136 1.00 12.41 O ATOM 846 CB ASN A 51 -4.255 6.031 -8.096 1.00 53.40 C ATOM 847 CG ASN A 51 -3.403 5.928 -9.376 1.00 65.50 C ATOM 848 OD1 ASN A 51 -2.966 6.936 -9.922 1.00 52.25 O ATOM 849 ND2 ASN A 51 -3.185 4.725 -9.892 1.00 1.31 N ATOM 0 H ASN A 51 -5.368 6.004 -5.890 1.00 10.34 H new ATOM 0 HA ASN A 51 -4.373 3.928 -7.535 1.00 64.10 H new ATOM 0 HB2 ASN A 51 -5.307 6.069 -8.378 1.00 53.40 H new ATOM 0 HB3 ASN A 51 -4.025 6.973 -7.598 1.00 53.40 H new ATOM 0 HD21 ASN A 51 -2.648 4.629 -10.754 1.00 1.31 H new ATOM 0 HD22 ASN A 51 -3.555 3.896 -9.427 1.00 1.31 H new ATOM 856 N GLN A 52 -2.053 5.683 -5.922 1.00 63.22 N ATOM 857 CA GLN A 52 -0.645 5.722 -5.458 1.00 5.41 C ATOM 858 C GLN A 52 -0.308 4.497 -4.571 1.00 22.40 C ATOM 859 O GLN A 52 0.770 3.911 -4.690 1.00 74.32 O ATOM 860 CB GLN A 52 -0.393 7.030 -4.663 1.00 22.31 C ATOM 861 CG GLN A 52 -0.733 8.319 -5.429 1.00 75.42 C ATOM 862 CD GLN A 52 -0.551 9.593 -4.594 1.00 63.44 C ATOM 863 OE1 GLN A 52 -0.687 9.581 -3.371 1.00 23.23 O ATOM 864 NE2 GLN A 52 -0.269 10.706 -5.245 1.00 42.34 N ATOM 0 H GLN A 52 -2.615 6.461 -5.576 1.00 63.22 H new ATOM 0 HA GLN A 52 0.002 5.692 -6.335 1.00 5.41 H new ATOM 0 HB2 GLN A 52 -0.982 7.002 -3.746 1.00 22.31 H new ATOM 0 HB3 GLN A 52 0.656 7.064 -4.368 1.00 22.31 H new ATOM 0 HG2 GLN A 52 -0.103 8.382 -6.316 1.00 75.42 H new ATOM 0 HG3 GLN A 52 -1.765 8.265 -5.775 1.00 75.42 H new ATOM 0 HE21 GLN A 52 -0.161 10.690 -6.259 1.00 42.34 H new ATOM 0 HE22 GLN A 52 -0.159 11.582 -4.734 1.00 42.34 H new ATOM 873 N VAL A 53 -1.256 4.135 -3.687 1.00 11.35 N ATOM 874 CA VAL A 53 -1.141 2.962 -2.784 1.00 12.02 C ATOM 875 C VAL A 53 -1.120 1.632 -3.582 1.00 11.11 C ATOM 876 O VAL A 53 -0.329 0.729 -3.289 1.00 3.12 O ATOM 877 CB VAL A 53 -2.327 2.933 -1.744 1.00 13.21 C ATOM 878 CG1 VAL A 53 -2.285 1.661 -0.862 1.00 35.11 C ATOM 879 CG2 VAL A 53 -2.329 4.213 -0.868 1.00 12.40 C ATOM 0 H VAL A 53 -2.131 4.648 -3.574 1.00 11.35 H new ATOM 0 HA VAL A 53 -0.197 3.061 -2.248 1.00 12.02 H new ATOM 0 HB VAL A 53 -3.257 2.907 -2.312 1.00 13.21 H new ATOM 0 HG11 VAL A 53 -3.118 1.678 -0.159 1.00 35.11 H new ATOM 0 HG12 VAL A 53 -2.362 0.777 -1.495 1.00 35.11 H new ATOM 0 HG13 VAL A 53 -1.345 1.631 -0.311 1.00 35.11 H new ATOM 0 HG21 VAL A 53 -3.156 4.168 -0.160 1.00 12.40 H new ATOM 0 HG22 VAL A 53 -1.388 4.282 -0.323 1.00 12.40 H new ATOM 0 HG23 VAL A 53 -2.444 5.090 -1.505 1.00 12.40 H new ATOM 889 N SER A 54 -2.003 1.541 -4.590 1.00 25.11 N ATOM 890 CA SER A 54 -2.150 0.340 -5.450 1.00 3.31 C ATOM 891 C SER A 54 -0.877 0.064 -6.275 1.00 2.42 C ATOM 892 O SER A 54 -0.427 -1.082 -6.375 1.00 14.33 O ATOM 893 CB SER A 54 -3.356 0.515 -6.394 1.00 21.10 C ATOM 894 OG SER A 54 -3.560 -0.632 -7.203 1.00 51.33 O ATOM 0 H SER A 54 -2.641 2.298 -4.838 1.00 25.11 H new ATOM 0 HA SER A 54 -2.314 -0.516 -4.796 1.00 3.31 H new ATOM 0 HB2 SER A 54 -4.253 0.710 -5.806 1.00 21.10 H new ATOM 0 HB3 SER A 54 -3.197 1.385 -7.030 1.00 21.10 H new ATOM 0 HG SER A 54 -4.333 -0.487 -7.788 1.00 51.33 H new ATOM 900 N GLU A 55 -0.306 1.133 -6.859 1.00 62.24 N ATOM 901 CA GLU A 55 0.982 1.069 -7.585 1.00 50.14 C ATOM 902 C GLU A 55 2.149 0.738 -6.630 1.00 40.01 C ATOM 903 O GLU A 55 2.987 -0.096 -6.961 1.00 5.03 O ATOM 904 CB GLU A 55 1.256 2.400 -8.333 1.00 1.14 C ATOM 905 CG GLU A 55 0.274 2.693 -9.490 1.00 62.12 C ATOM 906 CD GLU A 55 0.616 3.982 -10.253 1.00 21.30 C ATOM 907 OE1 GLU A 55 1.658 4.011 -10.949 1.00 51.43 O ATOM 908 OE2 GLU A 55 -0.130 4.977 -10.147 1.00 22.23 O ATOM 0 H GLU A 55 -0.721 2.065 -6.843 1.00 62.24 H new ATOM 0 HA GLU A 55 0.909 0.266 -8.318 1.00 50.14 H new ATOM 0 HB2 GLU A 55 1.212 3.221 -7.618 1.00 1.14 H new ATOM 0 HB3 GLU A 55 2.271 2.378 -8.730 1.00 1.14 H new ATOM 0 HG2 GLU A 55 0.279 1.853 -10.185 1.00 62.12 H new ATOM 0 HG3 GLU A 55 -0.737 2.771 -9.091 1.00 62.12 H new ATOM 915 N ARG A 56 2.159 1.373 -5.436 1.00 52.22 N ATOM 916 CA ARG A 56 3.215 1.166 -4.411 1.00 41.25 C ATOM 917 C ARG A 56 3.265 -0.310 -3.940 1.00 1.02 C ATOM 918 O ARG A 56 4.344 -0.866 -3.773 1.00 64.04 O ATOM 919 CB ARG A 56 3.005 2.109 -3.193 1.00 62.25 C ATOM 920 CG ARG A 56 4.127 2.047 -2.122 1.00 13.53 C ATOM 921 CD ARG A 56 5.503 2.429 -2.695 1.00 50.14 C ATOM 922 NE ARG A 56 6.574 2.390 -1.685 1.00 31.41 N ATOM 923 CZ ARG A 56 7.862 2.502 -1.950 1.00 61.33 C ATOM 924 NH1 ARG A 56 8.302 2.573 -3.168 1.00 53.30 N ATOM 925 NH2 ARG A 56 8.706 2.536 -0.983 1.00 72.03 N ATOM 0 H ARG A 56 1.441 2.040 -5.154 1.00 52.22 H new ATOM 0 HA ARG A 56 4.170 1.408 -4.878 1.00 41.25 H new ATOM 0 HB2 ARG A 56 2.923 3.134 -3.555 1.00 62.25 H new ATOM 0 HB3 ARG A 56 2.055 1.861 -2.719 1.00 62.25 H new ATOM 0 HG2 ARG A 56 3.879 2.719 -1.300 1.00 13.53 H new ATOM 0 HG3 ARG A 56 4.175 1.040 -1.707 1.00 13.53 H new ATOM 0 HD2 ARG A 56 5.753 1.749 -3.510 1.00 50.14 H new ATOM 0 HD3 ARG A 56 5.448 3.431 -3.121 1.00 50.14 H new ATOM 0 HE ARG A 56 6.301 2.268 -0.710 1.00 31.41 H new ATOM 0 HH11 ARG A 56 7.647 2.543 -3.949 1.00 53.30 H new ATOM 0 HH12 ARG A 56 9.303 2.659 -3.344 1.00 53.30 H new ATOM 0 HH21 ARG A 56 8.379 2.477 -0.019 1.00 72.03 H new ATOM 0 HH22 ARG A 56 9.703 2.622 -1.179 1.00 72.03 H new ATOM 939 N PHE A 57 2.079 -0.913 -3.738 1.00 62.23 N ATOM 940 CA PHE A 57 1.917 -2.358 -3.431 1.00 53.44 C ATOM 941 C PHE A 57 2.641 -3.243 -4.478 1.00 31.15 C ATOM 942 O PHE A 57 3.390 -4.164 -4.136 1.00 53.53 O ATOM 943 CB PHE A 57 0.397 -2.703 -3.384 1.00 63.11 C ATOM 944 CG PHE A 57 0.050 -4.196 -3.303 1.00 32.15 C ATOM 945 CD1 PHE A 57 0.652 -5.027 -2.361 1.00 54.04 C ATOM 946 CD2 PHE A 57 -0.882 -4.768 -4.176 1.00 63.35 C ATOM 947 CE1 PHE A 57 0.337 -6.371 -2.287 1.00 64.35 C ATOM 948 CE2 PHE A 57 -1.196 -6.110 -4.101 1.00 22.01 C ATOM 949 CZ PHE A 57 -0.584 -6.914 -3.161 1.00 25.22 C ATOM 0 H PHE A 57 1.192 -0.410 -3.782 1.00 62.23 H new ATOM 0 HA PHE A 57 2.371 -2.563 -2.461 1.00 53.44 H new ATOM 0 HB2 PHE A 57 -0.043 -2.200 -2.523 1.00 63.11 H new ATOM 0 HB3 PHE A 57 -0.078 -2.287 -4.273 1.00 63.11 H new ATOM 0 HD1 PHE A 57 1.378 -4.614 -1.676 1.00 54.04 H new ATOM 0 HD2 PHE A 57 -1.363 -4.150 -4.920 1.00 63.35 H new ATOM 0 HE1 PHE A 57 0.811 -6.997 -1.545 1.00 64.35 H new ATOM 0 HE2 PHE A 57 -1.922 -6.532 -4.780 1.00 22.01 H new ATOM 0 HZ PHE A 57 -0.825 -7.966 -3.109 1.00 25.22 H new ATOM 959 N GLN A 58 2.398 -2.930 -5.749 1.00 63.40 N ATOM 960 CA GLN A 58 2.959 -3.675 -6.891 1.00 71.24 C ATOM 961 C GLN A 58 4.464 -3.359 -7.120 1.00 23.22 C ATOM 962 O GLN A 58 5.182 -4.187 -7.677 1.00 31.22 O ATOM 963 CB GLN A 58 2.102 -3.397 -8.142 1.00 23.35 C ATOM 964 CG GLN A 58 0.609 -3.737 -7.926 1.00 1.03 C ATOM 965 CD GLN A 58 -0.250 -3.495 -9.164 1.00 41.32 C ATOM 966 OE1 GLN A 58 -0.412 -4.374 -10.007 1.00 72.31 O ATOM 967 NE2 GLN A 58 -0.812 -2.308 -9.283 1.00 1.32 N ATOM 0 H GLN A 58 1.803 -2.149 -6.025 1.00 63.40 H new ATOM 0 HA GLN A 58 2.921 -4.742 -6.670 1.00 71.24 H new ATOM 0 HB2 GLN A 58 2.196 -2.346 -8.416 1.00 23.35 H new ATOM 0 HB3 GLN A 58 2.487 -3.980 -8.979 1.00 23.35 H new ATOM 0 HG2 GLN A 58 0.521 -4.782 -7.630 1.00 1.03 H new ATOM 0 HG3 GLN A 58 0.223 -3.138 -7.101 1.00 1.03 H new ATOM 0 HE21 GLN A 58 -0.660 -1.598 -8.567 1.00 1.32 H new ATOM 0 HE22 GLN A 58 -1.399 -2.100 -10.091 1.00 1.32 H new ATOM 976 N GLN A 59 4.931 -2.171 -6.673 1.00 11.31 N ATOM 977 CA GLN A 59 6.378 -1.827 -6.666 1.00 21.31 C ATOM 978 C GLN A 59 7.106 -2.699 -5.632 1.00 13.44 C ATOM 979 O GLN A 59 8.168 -3.239 -5.899 1.00 21.44 O ATOM 980 CB GLN A 59 6.617 -0.327 -6.324 1.00 42.23 C ATOM 981 CG GLN A 59 6.065 0.676 -7.357 1.00 43.33 C ATOM 982 CD GLN A 59 6.326 2.143 -6.984 1.00 21.32 C ATOM 983 OE1 GLN A 59 6.425 2.502 -5.811 1.00 70.43 O ATOM 984 NE2 GLN A 59 6.413 3.000 -7.975 1.00 65.11 N ATOM 0 H GLN A 59 4.329 -1.431 -6.311 1.00 11.31 H new ATOM 0 HA GLN A 59 6.767 -2.012 -7.667 1.00 21.31 H new ATOM 0 HB2 GLN A 59 6.163 -0.114 -5.356 1.00 42.23 H new ATOM 0 HB3 GLN A 59 7.689 -0.161 -6.217 1.00 42.23 H new ATOM 0 HG2 GLN A 59 6.515 0.470 -8.328 1.00 43.33 H new ATOM 0 HG3 GLN A 59 4.991 0.522 -7.464 1.00 43.33 H new ATOM 0 HE21 GLN A 59 6.327 2.676 -8.938 1.00 65.11 H new ATOM 0 HE22 GLN A 59 6.566 3.990 -7.781 1.00 65.11 H new ATOM 993 N LEU A 60 6.491 -2.810 -4.448 1.00 42.25 N ATOM 994 CA LEU A 60 6.957 -3.669 -3.346 1.00 21.13 C ATOM 995 C LEU A 60 7.104 -5.139 -3.790 1.00 72.44 C ATOM 996 O LEU A 60 8.178 -5.708 -3.702 1.00 4.13 O ATOM 997 CB LEU A 60 5.958 -3.555 -2.172 1.00 10.33 C ATOM 998 CG LEU A 60 6.003 -2.203 -1.396 1.00 62.12 C ATOM 999 CD1 LEU A 60 4.689 -1.953 -0.616 1.00 21.10 C ATOM 1000 CD2 LEU A 60 7.246 -2.164 -0.469 1.00 70.24 C ATOM 0 H LEU A 60 5.639 -2.297 -4.222 1.00 42.25 H new ATOM 0 HA LEU A 60 7.945 -3.332 -3.031 1.00 21.13 H new ATOM 0 HB2 LEU A 60 4.949 -3.702 -2.558 1.00 10.33 H new ATOM 0 HB3 LEU A 60 6.152 -4.366 -1.470 1.00 10.33 H new ATOM 0 HG LEU A 60 6.094 -1.391 -2.117 1.00 62.12 H new ATOM 0 HD11 LEU A 60 4.755 -1.002 -0.087 1.00 21.10 H new ATOM 0 HD12 LEU A 60 3.852 -1.923 -1.314 1.00 21.10 H new ATOM 0 HD13 LEU A 60 4.534 -2.758 0.102 1.00 21.10 H new ATOM 0 HD21 LEU A 60 7.269 -1.216 0.069 1.00 70.24 H new ATOM 0 HD22 LEU A 60 7.193 -2.985 0.245 1.00 70.24 H new ATOM 0 HD23 LEU A 60 8.151 -2.263 -1.069 1.00 70.24 H new ATOM 1012 N MET A 61 6.020 -5.725 -4.309 1.00 14.15 N ATOM 1013 CA MET A 61 6.004 -7.142 -4.739 1.00 54.14 C ATOM 1014 C MET A 61 6.941 -7.412 -5.945 1.00 13.33 C ATOM 1015 O MET A 61 7.462 -8.523 -6.080 1.00 25.23 O ATOM 1016 CB MET A 61 4.549 -7.582 -5.036 1.00 34.05 C ATOM 1017 CG MET A 61 3.598 -7.572 -3.814 1.00 1.22 C ATOM 1018 SD MET A 61 3.844 -8.955 -2.652 1.00 52.11 S ATOM 1019 CE MET A 61 5.257 -8.461 -1.652 1.00 22.31 C ATOM 0 H MET A 61 5.132 -5.242 -4.445 1.00 14.15 H new ATOM 0 HA MET A 61 6.396 -7.744 -3.919 1.00 54.14 H new ATOM 0 HB2 MET A 61 4.137 -6.926 -5.803 1.00 34.05 H new ATOM 0 HB3 MET A 61 4.568 -8.589 -5.454 1.00 34.05 H new ATOM 0 HG2 MET A 61 3.730 -6.634 -3.275 1.00 1.22 H new ATOM 0 HG3 MET A 61 2.568 -7.593 -4.171 1.00 1.22 H new ATOM 0 HE1 MET A 61 5.034 -8.630 -0.599 1.00 22.31 H new ATOM 0 HE2 MET A 61 6.129 -9.050 -1.938 1.00 22.31 H new ATOM 0 HE3 MET A 61 5.465 -7.403 -1.813 1.00 22.31 H new