USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 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 54 SER OG : rot 180:sc= 0.218 USER MOD Set 1.2: A 58 GLN : amide:sc= 0.221 X(o=0.44,f=0.14) USER MOD Set 2.1: A 49 ASN : amide:sc= 0.43 K(o=1.2,f=0.36) USER MOD Set 2.2: A 52 GLN : amide:sc= 0.748 K(o=1.2,f=-5.2!) USER MOD Set 3.1: A 18 THR OG1 : rot -61:sc= 0.632 USER MOD Set 3.2: A 20 ASN : amide:sc= 0 X(o=0.63,f=0.54) USER MOD Single : A 29 CYS SG : rot 87:sc= 0.293 USER MOD Single : A 30 GLN : amide:sc= -0.0436 X(o=-0.044,f=-0.044) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 170:sc= -0.37 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 166:sc= 0.578 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+ 161:sc= 0.29 (180deg=-0.364) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 59 GLN : amide:sc= 0.36 K(o=0.36,f=-4.8!) USER MOD Single : A 61 MET CE :methyl -123:sc= -0.0127 (180deg=-0.272) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.766 8.583 -0.310 1.00 51.13 N ATOM 285 CA TRP A 17 6.665 7.188 0.164 1.00 13.40 C ATOM 286 C TRP A 17 7.885 6.813 1.022 1.00 3.35 C ATOM 287 O TRP A 17 9.011 6.743 0.518 1.00 51.03 O ATOM 288 CB TRP A 17 6.531 6.200 -1.025 1.00 1.40 C ATOM 289 CG TRP A 17 5.191 6.247 -1.723 1.00 73.42 C ATOM 290 CD1 TRP A 17 4.920 6.653 -3.002 1.00 15.52 C ATOM 291 CD2 TRP A 17 3.938 5.849 -1.157 1.00 64.21 C ATOM 292 NE1 TRP A 17 3.581 6.511 -3.261 1.00 65.25 N ATOM 293 CE2 TRP A 17 2.960 6.026 -2.138 1.00 75.44 C ATOM 294 CE3 TRP A 17 3.560 5.348 0.086 1.00 32.13 C ATOM 295 CZ2 TRP A 17 1.623 5.732 -1.912 1.00 3.24 C ATOM 296 CZ3 TRP A 17 2.235 5.054 0.313 1.00 52.21 C ATOM 297 CH2 TRP A 17 1.276 5.248 -0.682 1.00 52.22 C ATOM 0 HA TRP A 17 5.767 7.114 0.777 1.00 13.40 H new ATOM 0 HB2 TRP A 17 7.314 6.416 -1.752 1.00 1.40 H new ATOM 0 HB3 TRP A 17 6.703 5.187 -0.662 1.00 1.40 H new ATOM 0 HD1 TRP A 17 5.651 7.029 -3.702 1.00 15.52 H new ATOM 0 HE1 TRP A 17 3.121 6.730 -4.145 1.00 65.25 H new ATOM 0 HE3 TRP A 17 4.296 5.192 0.861 1.00 32.13 H new ATOM 0 HZ2 TRP A 17 0.881 5.881 -2.683 1.00 3.24 H new ATOM 0 HZ3 TRP A 17 1.933 4.668 1.275 1.00 52.21 H new ATOM 0 HH2 TRP A 17 0.242 5.012 -0.477 1.00 52.22 H new ATOM 308 N THR A 18 7.650 6.582 2.319 1.00 41.54 N ATOM 309 CA THR A 18 8.670 6.036 3.240 1.00 51.22 C ATOM 310 C THR A 18 8.453 4.521 3.357 1.00 65.02 C ATOM 311 O THR A 18 7.329 4.042 3.140 1.00 24.42 O ATOM 312 CB THR A 18 8.595 6.673 4.675 1.00 11.22 C ATOM 313 OG1 THR A 18 7.410 6.231 5.366 1.00 52.34 O ATOM 314 CG2 THR A 18 8.613 8.214 4.618 1.00 14.22 C ATOM 0 H THR A 18 6.751 6.766 2.765 1.00 41.54 H new ATOM 0 HA THR A 18 9.652 6.273 2.831 1.00 51.22 H new ATOM 0 HB THR A 18 9.478 6.340 5.220 1.00 11.22 H new ATOM 0 HG1 THR A 18 6.616 6.508 4.863 1.00 52.34 H new ATOM 0 HG21 THR A 18 8.560 8.616 5.630 1.00 14.22 H new ATOM 0 HG22 THR A 18 9.534 8.550 4.142 1.00 14.22 H new ATOM 0 HG23 THR A 18 7.758 8.567 4.042 1.00 14.22 H new ATOM 322 N ARG A 19 9.513 3.772 3.717 1.00 53.23 N ATOM 323 CA ARG A 19 9.416 2.310 3.947 1.00 64.42 C ATOM 324 C ARG A 19 8.392 1.956 5.066 1.00 35.22 C ATOM 325 O ARG A 19 7.913 0.826 5.140 1.00 21.21 O ATOM 326 CB ARG A 19 10.810 1.707 4.261 1.00 74.12 C ATOM 327 CG ARG A 19 11.446 2.192 5.581 1.00 62.40 C ATOM 328 CD ARG A 19 12.839 1.583 5.831 1.00 21.24 C ATOM 329 NE ARG A 19 13.345 1.937 7.165 1.00 50.20 N ATOM 330 CZ ARG A 19 14.589 1.852 7.574 1.00 3.13 C ATOM 331 NH1 ARG A 19 15.559 1.525 6.771 1.00 52.02 N ATOM 332 NH2 ARG A 19 14.845 2.117 8.803 1.00 41.24 N ATOM 0 H ARG A 19 10.449 4.152 3.856 1.00 53.23 H new ATOM 0 HA ARG A 19 9.046 1.864 3.024 1.00 64.42 H new ATOM 0 HB2 ARG A 19 10.721 0.621 4.295 1.00 74.12 H new ATOM 0 HB3 ARG A 19 11.486 1.945 3.440 1.00 74.12 H new ATOM 0 HG2 ARG A 19 11.528 3.279 5.562 1.00 62.40 H new ATOM 0 HG3 ARG A 19 10.788 1.936 6.412 1.00 62.40 H new ATOM 0 HD2 ARG A 19 12.787 0.498 5.736 1.00 21.24 H new ATOM 0 HD3 ARG A 19 13.535 1.937 5.070 1.00 21.24 H new ATOM 0 HE ARG A 19 12.662 2.283 7.839 1.00 50.20 H new ATOM 0 HH11 ARG A 19 15.364 1.325 5.790 1.00 52.02 H new ATOM 0 HH12 ARG A 19 16.515 1.468 7.122 1.00 52.02 H new ATOM 0 HH21 ARG A 19 14.091 2.386 9.435 1.00 41.24 H new ATOM 0 HH22 ARG A 19 15.803 2.059 9.148 1.00 41.24 H new ATOM 346 N ASN A 20 8.074 2.942 5.930 1.00 62.34 N ATOM 347 CA ASN A 20 7.042 2.816 6.988 1.00 1.12 C ATOM 348 C ASN A 20 5.614 2.788 6.387 1.00 60.20 C ATOM 349 O ASN A 20 4.756 2.028 6.857 1.00 41.41 O ATOM 350 CB ASN A 20 7.172 3.994 7.976 1.00 52.25 C ATOM 351 CG ASN A 20 8.579 4.097 8.564 1.00 42.14 C ATOM 352 OD1 ASN A 20 9.458 4.746 8.002 1.00 11.02 O ATOM 353 ND2 ASN A 20 8.809 3.455 9.691 1.00 42.55 N ATOM 0 H ASN A 20 8.527 3.856 5.916 1.00 62.34 H new ATOM 0 HA ASN A 20 7.203 1.873 7.511 1.00 1.12 H new ATOM 0 HB2 ASN A 20 6.924 4.924 7.465 1.00 52.25 H new ATOM 0 HB3 ASN A 20 6.450 3.871 8.783 1.00 52.25 H new ATOM 0 HD21 ASN A 20 9.735 3.489 10.118 1.00 42.55 H new ATOM 0 HD22 ASN A 20 8.061 2.923 10.137 1.00 42.55 H new ATOM 360 N ASP A 21 5.369 3.639 5.359 1.00 42.14 N ATOM 361 CA ASP A 21 4.072 3.684 4.634 1.00 42.14 C ATOM 362 C ASP A 21 3.755 2.323 3.963 1.00 74.21 C ATOM 363 O ASP A 21 2.760 1.658 4.286 1.00 21.44 O ATOM 364 CB ASP A 21 4.069 4.788 3.537 1.00 75.14 C ATOM 365 CG ASP A 21 4.023 6.223 4.067 1.00 55.03 C ATOM 366 OD1 ASP A 21 2.981 6.622 4.625 1.00 74.41 O ATOM 367 OD2 ASP A 21 4.995 6.986 3.880 1.00 21.13 O ATOM 0 H ASP A 21 6.057 4.307 5.011 1.00 42.14 H new ATOM 0 HA ASP A 21 3.309 3.912 5.378 1.00 42.14 H new ATOM 0 HB2 ASP A 21 4.962 4.672 2.923 1.00 75.14 H new ATOM 0 HB3 ASP A 21 3.210 4.629 2.885 1.00 75.14 H new ATOM 372 N ASP A 22 4.637 1.928 3.038 1.00 54.13 N ATOM 373 CA ASP A 22 4.469 0.735 2.194 1.00 0.54 C ATOM 374 C ASP A 22 4.480 -0.596 2.990 1.00 23.54 C ATOM 375 O ASP A 22 3.883 -1.586 2.563 1.00 30.11 O ATOM 376 CB ASP A 22 5.503 0.750 1.053 1.00 1.45 C ATOM 377 CG ASP A 22 6.954 0.963 1.491 1.00 55.42 C ATOM 378 OD1 ASP A 22 7.531 0.070 2.136 1.00 63.41 O ATOM 379 OD2 ASP A 22 7.539 2.006 1.140 1.00 14.23 O ATOM 0 H ASP A 22 5.502 2.435 2.850 1.00 54.13 H new ATOM 0 HA ASP A 22 3.471 0.782 1.758 1.00 0.54 H new ATOM 0 HB2 ASP A 22 5.438 -0.195 0.513 1.00 1.45 H new ATOM 0 HB3 ASP A 22 5.233 1.538 0.350 1.00 1.45 H new ATOM 384 N ARG A 23 5.191 -0.609 4.131 1.00 41.30 N ATOM 385 CA ARG A 23 5.183 -1.753 5.076 1.00 52.32 C ATOM 386 C ARG A 23 3.741 -2.106 5.550 1.00 50.35 C ATOM 387 O ARG A 23 3.390 -3.284 5.683 1.00 41.24 O ATOM 388 CB ARG A 23 6.083 -1.428 6.299 1.00 53.34 C ATOM 389 CG ARG A 23 6.435 -2.634 7.196 1.00 10.05 C ATOM 390 CD ARG A 23 7.183 -3.742 6.419 1.00 22.52 C ATOM 391 NE ARG A 23 7.708 -4.792 7.303 1.00 40.11 N ATOM 392 CZ ARG A 23 7.147 -5.957 7.531 1.00 73.15 C ATOM 393 NH1 ARG A 23 5.995 -6.270 7.010 1.00 4.32 N ATOM 394 NH2 ARG A 23 7.756 -6.800 8.297 1.00 44.14 N ATOM 0 H ARG A 23 5.785 0.165 4.428 1.00 41.30 H new ATOM 0 HA ARG A 23 5.576 -2.623 4.551 1.00 52.32 H new ATOM 0 HB2 ARG A 23 7.010 -0.981 5.939 1.00 53.34 H new ATOM 0 HB3 ARG A 23 5.582 -0.676 6.909 1.00 53.34 H new ATOM 0 HG2 ARG A 23 7.052 -2.297 8.029 1.00 10.05 H new ATOM 0 HG3 ARG A 23 5.521 -3.046 7.623 1.00 10.05 H new ATOM 0 HD2 ARG A 23 6.507 -4.189 5.690 1.00 22.52 H new ATOM 0 HD3 ARG A 23 8.006 -3.297 5.860 1.00 22.52 H new ATOM 0 HE ARG A 23 8.587 -4.598 7.783 1.00 40.11 H new ATOM 0 HH11 ARG A 23 5.509 -5.604 6.410 1.00 4.32 H new ATOM 0 HH12 ARG A 23 5.579 -7.181 7.202 1.00 4.32 H new ATOM 0 HH21 ARG A 23 8.655 -6.555 8.712 1.00 44.14 H new ATOM 0 HH22 ARG A 23 7.338 -7.711 8.487 1.00 44.14 H new ATOM 408 N VAL A 24 2.919 -1.062 5.778 1.00 20.21 N ATOM 409 CA VAL A 24 1.497 -1.215 6.172 1.00 43.30 C ATOM 410 C VAL A 24 0.630 -1.697 4.973 1.00 73.35 C ATOM 411 O VAL A 24 -0.354 -2.424 5.162 1.00 13.25 O ATOM 412 CB VAL A 24 0.928 0.126 6.778 1.00 23.34 C ATOM 413 CG1 VAL A 24 -0.529 -0.038 7.288 1.00 44.41 C ATOM 414 CG2 VAL A 24 1.852 0.650 7.912 1.00 3.12 C ATOM 0 H VAL A 24 3.218 -0.090 5.695 1.00 20.21 H new ATOM 0 HA VAL A 24 1.449 -1.980 6.947 1.00 43.30 H new ATOM 0 HB VAL A 24 0.908 0.863 5.975 1.00 23.34 H new ATOM 0 HG11 VAL A 24 -0.880 0.909 7.697 1.00 44.41 H new ATOM 0 HG12 VAL A 24 -1.173 -0.337 6.461 1.00 44.41 H new ATOM 0 HG13 VAL A 24 -0.559 -0.802 8.065 1.00 44.41 H new ATOM 0 HG21 VAL A 24 1.442 1.575 8.317 1.00 3.12 H new ATOM 0 HG22 VAL A 24 1.915 -0.096 8.704 1.00 3.12 H new ATOM 0 HG23 VAL A 24 2.848 0.839 7.512 1.00 3.12 H new ATOM 424 N ILE A 25 1.014 -1.296 3.734 1.00 21.40 N ATOM 425 CA ILE A 25 0.372 -1.810 2.490 1.00 65.11 C ATOM 426 C ILE A 25 0.531 -3.348 2.398 1.00 64.23 C ATOM 427 O ILE A 25 -0.442 -4.066 2.151 1.00 51.20 O ATOM 428 CB ILE A 25 0.941 -1.128 1.183 1.00 44.31 C ATOM 429 CG1 ILE A 25 0.759 0.420 1.247 1.00 2.14 C ATOM 430 CG2 ILE A 25 0.285 -1.707 -0.106 1.00 11.13 C ATOM 431 CD1 ILE A 25 1.327 1.187 0.056 1.00 41.23 C ATOM 0 H ILE A 25 1.761 -0.622 3.567 1.00 21.40 H new ATOM 0 HA ILE A 25 -0.686 -1.553 2.552 1.00 65.11 H new ATOM 0 HB ILE A 25 2.007 -1.352 1.135 1.00 44.31 H new ATOM 0 HG12 ILE A 25 -0.305 0.642 1.329 1.00 2.14 H new ATOM 0 HG13 ILE A 25 1.233 0.789 2.157 1.00 2.14 H new ATOM 0 HG21 ILE A 25 0.704 -1.211 -0.982 1.00 11.13 H new ATOM 0 HG22 ILE A 25 0.483 -2.777 -0.166 1.00 11.13 H new ATOM 0 HG23 ILE A 25 -0.791 -1.538 -0.074 1.00 11.13 H new ATOM 0 HD11 ILE A 25 1.151 2.254 0.193 1.00 41.23 H new ATOM 0 HD12 ILE A 25 2.399 1.002 -0.018 1.00 41.23 H new ATOM 0 HD13 ILE A 25 0.837 0.853 -0.859 1.00 41.23 H new ATOM 443 N LEU A 26 1.768 -3.828 2.639 1.00 12.40 N ATOM 444 CA LEU A 26 2.093 -5.272 2.699 1.00 4.45 C ATOM 445 C LEU A 26 1.225 -6.021 3.748 1.00 33.54 C ATOM 446 O LEU A 26 0.774 -7.143 3.499 1.00 63.02 O ATOM 447 CB LEU A 26 3.604 -5.459 3.023 1.00 22.11 C ATOM 448 CG LEU A 26 4.603 -4.971 1.923 1.00 51.54 C ATOM 449 CD1 LEU A 26 6.064 -5.052 2.415 1.00 25.10 C ATOM 450 CD2 LEU A 26 4.408 -5.763 0.609 1.00 71.14 C ATOM 0 H LEU A 26 2.575 -3.224 2.798 1.00 12.40 H new ATOM 0 HA LEU A 26 1.870 -5.704 1.723 1.00 4.45 H new ATOM 0 HB2 LEU A 26 3.826 -4.929 3.949 1.00 22.11 H new ATOM 0 HB3 LEU A 26 3.788 -6.517 3.210 1.00 22.11 H new ATOM 0 HG LEU A 26 4.386 -3.923 1.717 1.00 51.54 H new ATOM 0 HD11 LEU A 26 6.733 -4.706 1.627 1.00 25.10 H new ATOM 0 HD12 LEU A 26 6.186 -4.423 3.297 1.00 25.10 H new ATOM 0 HD13 LEU A 26 6.306 -6.084 2.669 1.00 25.10 H new ATOM 0 HD21 LEU A 26 5.114 -5.405 -0.140 1.00 71.14 H new ATOM 0 HD22 LEU A 26 4.582 -6.823 0.794 1.00 71.14 H new ATOM 0 HD23 LEU A 26 3.390 -5.620 0.246 1.00 71.14 H new ATOM 462 N LEU A 27 0.981 -5.365 4.897 1.00 44.53 N ATOM 463 CA LEU A 27 0.164 -5.924 5.997 1.00 44.35 C ATOM 464 C LEU A 27 -1.312 -6.150 5.561 1.00 61.53 C ATOM 465 O LEU A 27 -1.794 -7.287 5.568 1.00 45.43 O ATOM 466 CB LEU A 27 0.230 -4.988 7.235 1.00 42.33 C ATOM 467 CG LEU A 27 -0.536 -5.461 8.513 1.00 72.52 C ATOM 468 CD1 LEU A 27 0.047 -6.776 9.079 1.00 2.53 C ATOM 469 CD2 LEU A 27 -0.569 -4.344 9.583 1.00 35.12 C ATOM 0 H LEU A 27 1.344 -4.432 5.092 1.00 44.53 H new ATOM 0 HA LEU A 27 0.577 -6.897 6.261 1.00 44.35 H new ATOM 0 HB2 LEU A 27 1.278 -4.846 7.499 1.00 42.33 H new ATOM 0 HB3 LEU A 27 -0.161 -4.012 6.945 1.00 42.33 H new ATOM 0 HG LEU A 27 -1.565 -5.672 8.221 1.00 72.52 H new ATOM 0 HD11 LEU A 27 -0.513 -7.070 9.966 1.00 2.53 H new ATOM 0 HD12 LEU A 27 -0.027 -7.561 8.326 1.00 2.53 H new ATOM 0 HD13 LEU A 27 1.094 -6.626 9.344 1.00 2.53 H new ATOM 0 HD21 LEU A 27 -1.107 -4.698 10.462 1.00 35.12 H new ATOM 0 HD22 LEU A 27 0.450 -4.079 9.864 1.00 35.12 H new ATOM 0 HD23 LEU A 27 -1.073 -3.467 9.178 1.00 35.12 H new ATOM 481 N GLU A 28 -1.994 -5.069 5.138 1.00 30.44 N ATOM 482 CA GLU A 28 -3.436 -5.105 4.778 1.00 22.50 C ATOM 483 C GLU A 28 -3.720 -5.886 3.473 1.00 15.01 C ATOM 484 O GLU A 28 -4.843 -6.359 3.258 1.00 13.23 O ATOM 485 CB GLU A 28 -4.001 -3.665 4.692 1.00 62.14 C ATOM 486 CG GLU A 28 -3.831 -2.843 5.987 1.00 41.45 C ATOM 487 CD GLU A 28 -4.485 -3.499 7.221 1.00 2.53 C ATOM 488 OE1 GLU A 28 -5.718 -3.382 7.388 1.00 63.22 O ATOM 489 OE2 GLU A 28 -3.777 -4.158 8.010 1.00 24.12 O ATOM 0 H GLU A 28 -1.569 -4.147 5.034 1.00 30.44 H new ATOM 0 HA GLU A 28 -3.946 -5.648 5.573 1.00 22.50 H new ATOM 0 HB2 GLU A 28 -3.507 -3.141 3.874 1.00 62.14 H new ATOM 0 HB3 GLU A 28 -5.061 -3.716 4.444 1.00 62.14 H new ATOM 0 HG2 GLU A 28 -2.768 -2.701 6.181 1.00 41.45 H new ATOM 0 HG3 GLU A 28 -4.263 -1.853 5.839 1.00 41.45 H new ATOM 496 N CYS A 29 -2.696 -6.025 2.609 1.00 41.51 N ATOM 497 CA CYS A 29 -2.789 -6.876 1.388 1.00 31.12 C ATOM 498 C CYS A 29 -2.841 -8.380 1.750 1.00 43.33 C ATOM 499 O CYS A 29 -3.425 -9.176 1.020 1.00 42.44 O ATOM 500 CB CYS A 29 -1.640 -6.584 0.394 1.00 4.20 C ATOM 501 SG CYS A 29 -1.810 -5.002 -0.470 1.00 25.30 S ATOM 0 H CYS A 29 -1.794 -5.564 2.726 1.00 41.51 H new ATOM 0 HA CYS A 29 -3.724 -6.619 0.891 1.00 31.12 H new ATOM 0 HB2 CYS A 29 -0.693 -6.593 0.934 1.00 4.20 H new ATOM 0 HB3 CYS A 29 -1.595 -7.387 -0.342 1.00 4.20 H new ATOM 0 HG CYS A 29 -1.286 -4.056 0.250 1.00 25.30 H new ATOM 507 N GLN A 30 -2.205 -8.760 2.875 1.00 75.32 N ATOM 508 CA GLN A 30 -2.265 -10.145 3.409 1.00 22.55 C ATOM 509 C GLN A 30 -3.537 -10.354 4.273 1.00 54.45 C ATOM 510 O GLN A 30 -4.172 -11.416 4.212 1.00 34.34 O ATOM 511 CB GLN A 30 -0.980 -10.460 4.227 1.00 15.34 C ATOM 512 CG GLN A 30 0.336 -10.329 3.427 1.00 10.34 C ATOM 513 CD GLN A 30 0.390 -11.231 2.193 1.00 13.32 C ATOM 514 OE1 GLN A 30 0.822 -12.376 2.261 1.00 24.15 O ATOM 515 NE2 GLN A 30 -0.052 -10.721 1.060 1.00 45.33 N ATOM 0 H GLN A 30 -1.639 -8.126 3.439 1.00 75.32 H new ATOM 0 HA GLN A 30 -2.319 -10.837 2.568 1.00 22.55 H new ATOM 0 HB2 GLN A 30 -0.937 -9.789 5.085 1.00 15.34 H new ATOM 0 HB3 GLN A 30 -1.053 -11.475 4.619 1.00 15.34 H new ATOM 0 HG2 GLN A 30 0.461 -9.292 3.115 1.00 10.34 H new ATOM 0 HG3 GLN A 30 1.175 -10.569 4.080 1.00 10.34 H new ATOM 0 HE21 GLN A 30 -0.406 -9.765 1.035 1.00 45.33 H new ATOM 0 HE22 GLN A 30 -0.040 -11.283 0.209 1.00 45.33 H new ATOM 524 N LYS A 31 -3.893 -9.323 5.064 1.00 20.12 N ATOM 525 CA LYS A 31 -5.096 -9.323 5.938 1.00 35.31 C ATOM 526 C LYS A 31 -6.406 -9.471 5.116 1.00 34.10 C ATOM 527 O LYS A 31 -7.124 -10.472 5.232 1.00 50.52 O ATOM 528 CB LYS A 31 -5.141 -8.006 6.770 1.00 5.02 C ATOM 529 CG LYS A 31 -4.048 -7.867 7.852 1.00 71.21 C ATOM 530 CD LYS A 31 -4.259 -8.834 9.042 1.00 2.21 C ATOM 531 CE LYS A 31 -3.248 -8.612 10.177 1.00 31.03 C ATOM 532 NZ LYS A 31 -3.558 -9.453 11.358 1.00 75.54 N ATOM 0 H LYS A 31 -3.354 -8.459 5.119 1.00 20.12 H new ATOM 0 HA LYS A 31 -5.024 -10.182 6.606 1.00 35.31 H new ATOM 0 HB2 LYS A 31 -5.060 -7.161 6.086 1.00 5.02 H new ATOM 0 HB3 LYS A 31 -6.116 -7.934 7.252 1.00 5.02 H new ATOM 0 HG2 LYS A 31 -3.073 -8.056 7.404 1.00 71.21 H new ATOM 0 HG3 LYS A 31 -4.036 -6.841 8.220 1.00 71.21 H new ATOM 0 HD2 LYS A 31 -5.269 -8.708 9.432 1.00 2.21 H new ATOM 0 HD3 LYS A 31 -4.180 -9.862 8.687 1.00 2.21 H new ATOM 0 HE2 LYS A 31 -2.244 -8.841 9.820 1.00 31.03 H new ATOM 0 HE3 LYS A 31 -3.251 -7.561 10.467 1.00 31.03 H new ATOM 0 HZ1 LYS A 31 -2.855 -9.277 12.104 1.00 75.54 H new ATOM 0 HZ2 LYS A 31 -4.506 -9.217 11.713 1.00 75.54 H new ATOM 0 HZ3 LYS A 31 -3.530 -10.457 11.086 1.00 75.54 H new ATOM 546 N ARG A 32 -6.680 -8.464 4.279 1.00 15.01 N ATOM 547 CA ARG A 32 -7.936 -8.360 3.500 1.00 62.12 C ATOM 548 C ARG A 32 -7.786 -9.031 2.117 1.00 44.04 C ATOM 549 O ARG A 32 -8.592 -9.882 1.723 1.00 2.05 O ATOM 550 CB ARG A 32 -8.297 -6.855 3.322 1.00 70.55 C ATOM 551 CG ARG A 32 -8.151 -6.017 4.614 1.00 13.12 C ATOM 552 CD ARG A 32 -8.398 -4.514 4.392 1.00 23.53 C ATOM 553 NE ARG A 32 -8.078 -3.737 5.600 1.00 52.22 N ATOM 554 CZ ARG A 32 -8.923 -3.043 6.323 1.00 33.14 C ATOM 555 NH1 ARG A 32 -10.168 -2.929 5.992 1.00 32.43 N ATOM 556 NH2 ARG A 32 -8.498 -2.460 7.387 1.00 32.23 N ATOM 0 H ARG A 32 -6.037 -7.689 4.116 1.00 15.01 H new ATOM 0 HA ARG A 32 -8.731 -8.874 4.040 1.00 62.12 H new ATOM 0 HB2 ARG A 32 -7.658 -6.427 2.549 1.00 70.55 H new ATOM 0 HB3 ARG A 32 -9.324 -6.778 2.965 1.00 70.55 H new ATOM 0 HG2 ARG A 32 -8.853 -6.388 5.361 1.00 13.12 H new ATOM 0 HG3 ARG A 32 -7.149 -6.158 5.020 1.00 13.12 H new ATOM 0 HD2 ARG A 32 -7.790 -4.162 3.559 1.00 23.53 H new ATOM 0 HD3 ARG A 32 -9.440 -4.351 4.117 1.00 23.53 H new ATOM 0 HE ARG A 32 -7.104 -3.739 5.904 1.00 52.22 H new ATOM 0 HH11 ARG A 32 -10.515 -3.386 5.149 1.00 32.43 H new ATOM 0 HH12 ARG A 32 -10.803 -2.382 6.574 1.00 32.43 H new ATOM 0 HH21 ARG A 32 -7.518 -2.542 7.656 1.00 32.23 H new ATOM 0 HH22 ARG A 32 -9.141 -1.916 7.962 1.00 32.23 H new ATOM 570 N GLY A 33 -6.727 -8.626 1.398 1.00 34.11 N ATOM 571 CA GLY A 33 -6.493 -9.032 0.004 1.00 22.13 C ATOM 572 C GLY A 33 -6.175 -7.823 -0.885 1.00 22.22 C ATOM 573 O GLY A 33 -6.681 -6.727 -0.611 1.00 23.43 O ATOM 0 H GLY A 33 -6.007 -8.006 1.769 1.00 34.11 H new ATOM 0 HA2 GLY A 33 -5.667 -9.742 -0.036 1.00 22.13 H new ATOM 0 HA3 GLY A 33 -7.374 -9.546 -0.380 1.00 22.13 H new ATOM 577 N PRO A 34 -5.313 -7.964 -1.945 1.00 5.22 N ATOM 578 CA PRO A 34 -5.030 -6.864 -2.910 1.00 73.42 C ATOM 579 C PRO A 34 -6.307 -6.397 -3.671 1.00 21.44 C ATOM 580 O PRO A 34 -6.715 -7.008 -4.666 1.00 13.22 O ATOM 581 CB PRO A 34 -3.974 -7.481 -3.871 1.00 45.12 C ATOM 582 CG PRO A 34 -3.387 -8.628 -3.102 1.00 33.00 C ATOM 583 CD PRO A 34 -4.526 -9.180 -2.274 1.00 13.03 C ATOM 0 HA PRO A 34 -4.673 -5.961 -2.414 1.00 73.42 H new ATOM 0 HB2 PRO A 34 -4.433 -7.820 -4.800 1.00 45.12 H new ATOM 0 HB3 PRO A 34 -3.210 -6.752 -4.141 1.00 45.12 H new ATOM 0 HG2 PRO A 34 -2.985 -9.387 -3.774 1.00 33.00 H new ATOM 0 HG3 PRO A 34 -2.565 -8.296 -2.468 1.00 33.00 H new ATOM 0 HD2 PRO A 34 -5.117 -9.906 -2.832 1.00 13.03 H new ATOM 0 HD3 PRO A 34 -4.167 -9.684 -1.377 1.00 13.03 H new ATOM 591 N SER A 35 -6.941 -5.329 -3.155 1.00 14.02 N ATOM 592 CA SER A 35 -8.222 -4.792 -3.678 1.00 23.03 C ATOM 593 C SER A 35 -8.275 -3.260 -3.510 1.00 61.43 C ATOM 594 O SER A 35 -7.593 -2.704 -2.646 1.00 61.21 O ATOM 595 CB SER A 35 -9.417 -5.452 -2.938 1.00 52.53 C ATOM 596 OG SER A 35 -10.665 -4.956 -3.400 1.00 72.14 O ATOM 0 H SER A 35 -6.581 -4.806 -2.357 1.00 14.02 H new ATOM 0 HA SER A 35 -8.289 -5.026 -4.740 1.00 23.03 H new ATOM 0 HB2 SER A 35 -9.380 -6.532 -3.080 1.00 52.53 H new ATOM 0 HB3 SER A 35 -9.327 -5.268 -1.867 1.00 52.53 H new ATOM 0 HG SER A 35 -11.391 -5.503 -3.033 1.00 72.14 H new ATOM 602 N SER A 36 -9.108 -2.586 -4.329 1.00 50.04 N ATOM 603 CA SER A 36 -9.239 -1.102 -4.327 1.00 52.24 C ATOM 604 C SER A 36 -9.827 -0.564 -3.002 1.00 64.44 C ATOM 605 O SER A 36 -9.492 0.543 -2.577 1.00 0.15 O ATOM 606 CB SER A 36 -10.105 -0.635 -5.514 1.00 73.53 C ATOM 607 OG SER A 36 -11.411 -1.181 -5.448 1.00 32.21 O ATOM 0 H SER A 36 -9.710 -3.047 -5.011 1.00 50.04 H new ATOM 0 HA SER A 36 -8.233 -0.695 -4.428 1.00 52.24 H new ATOM 0 HB2 SER A 36 -10.164 0.453 -5.517 1.00 73.53 H new ATOM 0 HB3 SER A 36 -9.632 -0.931 -6.450 1.00 73.53 H new ATOM 0 HG SER A 36 -11.936 -0.866 -6.213 1.00 32.21 H new ATOM 613 N LYS A 37 -10.709 -1.360 -2.363 1.00 43.22 N ATOM 614 CA LYS A 37 -11.283 -1.037 -1.024 1.00 21.42 C ATOM 615 C LYS A 37 -10.217 -1.149 0.101 1.00 44.13 C ATOM 616 O LYS A 37 -10.311 -0.475 1.132 1.00 72.34 O ATOM 617 CB LYS A 37 -12.491 -1.963 -0.721 1.00 50.13 C ATOM 618 CG LYS A 37 -12.156 -3.474 -0.695 1.00 12.04 C ATOM 619 CD LYS A 37 -13.400 -4.358 -0.456 1.00 62.21 C ATOM 620 CE LYS A 37 -13.069 -5.858 -0.425 1.00 30.42 C ATOM 621 NZ LYS A 37 -14.283 -6.683 -0.187 1.00 31.55 N ATOM 0 H LYS A 37 -11.047 -2.241 -2.751 1.00 43.22 H new ATOM 0 HA LYS A 37 -11.625 -0.002 -1.050 1.00 21.42 H new ATOM 0 HB2 LYS A 37 -12.914 -1.682 0.243 1.00 50.13 H new ATOM 0 HB3 LYS A 37 -13.263 -1.788 -1.471 1.00 50.13 H new ATOM 0 HG2 LYS A 37 -11.692 -3.755 -1.640 1.00 12.04 H new ATOM 0 HG3 LYS A 37 -11.423 -3.666 0.089 1.00 12.04 H new ATOM 0 HD2 LYS A 37 -13.866 -4.074 0.488 1.00 62.21 H new ATOM 0 HD3 LYS A 37 -14.131 -4.168 -1.242 1.00 62.21 H new ATOM 0 HE2 LYS A 37 -12.610 -6.149 -1.370 1.00 30.42 H new ATOM 0 HE3 LYS A 37 -12.337 -6.053 0.358 1.00 30.42 H new ATOM 0 HZ1 LYS A 37 -14.021 -7.689 -0.172 1.00 31.55 H new ATOM 0 HZ2 LYS A 37 -14.706 -6.422 0.726 1.00 31.55 H new ATOM 0 HZ3 LYS A 37 -14.971 -6.515 -0.948 1.00 31.55 H new ATOM 635 N THR A 38 -9.196 -1.996 -0.129 1.00 0.15 N ATOM 636 CA THR A 38 -8.060 -2.186 0.800 1.00 14.25 C ATOM 637 C THR A 38 -7.081 -1.010 0.647 1.00 72.10 C ATOM 638 O THR A 38 -6.594 -0.457 1.632 1.00 12.34 O ATOM 639 CB THR A 38 -7.334 -3.547 0.509 1.00 24.43 C ATOM 640 OG1 THR A 38 -8.259 -4.632 0.695 1.00 1.54 O ATOM 641 CG2 THR A 38 -6.085 -3.766 1.389 1.00 3.44 C ATOM 0 H THR A 38 -9.133 -2.572 -0.968 1.00 0.15 H new ATOM 0 HA THR A 38 -8.432 -2.215 1.824 1.00 14.25 H new ATOM 0 HB THR A 38 -6.988 -3.513 -0.524 1.00 24.43 H new ATOM 0 HG1 THR A 38 -7.887 -5.450 0.304 1.00 1.54 H new ATOM 0 HG21 THR A 38 -5.628 -4.724 1.140 1.00 3.44 H new ATOM 0 HG22 THR A 38 -5.368 -2.964 1.210 1.00 3.44 H new ATOM 0 HG23 THR A 38 -6.375 -3.765 2.440 1.00 3.44 H new ATOM 649 N PHE A 39 -6.832 -0.632 -0.621 1.00 54.50 N ATOM 650 CA PHE A 39 -6.041 0.556 -0.987 1.00 52.25 C ATOM 651 C PHE A 39 -6.729 1.861 -0.508 1.00 73.04 C ATOM 652 O PHE A 39 -6.054 2.859 -0.250 1.00 3.42 O ATOM 653 CB PHE A 39 -5.820 0.591 -2.523 1.00 13.50 C ATOM 654 CG PHE A 39 -5.099 -0.630 -3.110 1.00 64.32 C ATOM 655 CD1 PHE A 39 -4.099 -1.300 -2.397 1.00 22.23 C ATOM 656 CD2 PHE A 39 -5.416 -1.101 -4.388 1.00 70.55 C ATOM 657 CE1 PHE A 39 -3.454 -2.398 -2.939 1.00 65.23 C ATOM 658 CE2 PHE A 39 -4.769 -2.198 -4.925 1.00 63.42 C ATOM 659 CZ PHE A 39 -3.791 -2.846 -4.201 1.00 33.45 C ATOM 0 H PHE A 39 -7.179 -1.150 -1.429 1.00 54.50 H new ATOM 0 HA PHE A 39 -5.074 0.490 -0.488 1.00 52.25 H new ATOM 0 HB2 PHE A 39 -6.790 0.689 -3.011 1.00 13.50 H new ATOM 0 HB3 PHE A 39 -5.247 1.485 -2.771 1.00 13.50 H new ATOM 0 HD1 PHE A 39 -3.827 -0.956 -1.410 1.00 22.23 H new ATOM 0 HD2 PHE A 39 -6.179 -0.599 -4.965 1.00 70.55 H new ATOM 0 HE1 PHE A 39 -2.686 -2.905 -2.374 1.00 65.23 H new ATOM 0 HE2 PHE A 39 -5.030 -2.548 -5.913 1.00 63.42 H new ATOM 0 HZ PHE A 39 -3.288 -3.705 -4.621 1.00 33.45 H new ATOM 669 N ALA A 40 -8.079 1.836 -0.417 1.00 34.33 N ATOM 670 CA ALA A 40 -8.881 2.964 0.110 1.00 33.44 C ATOM 671 C ALA A 40 -8.668 3.150 1.630 1.00 34.35 C ATOM 672 O ALA A 40 -8.549 4.284 2.110 1.00 24.11 O ATOM 673 CB ALA A 40 -10.367 2.764 -0.214 1.00 45.14 C ATOM 0 H ALA A 40 -8.641 1.036 -0.706 1.00 34.33 H new ATOM 0 HA ALA A 40 -8.539 3.875 -0.381 1.00 33.44 H new ATOM 0 HB1 ALA A 40 -10.941 3.602 0.181 1.00 45.14 H new ATOM 0 HB2 ALA A 40 -10.500 2.710 -1.295 1.00 45.14 H new ATOM 0 HB3 ALA A 40 -10.717 1.838 0.241 1.00 45.14 H new ATOM 679 N TYR A 41 -8.634 2.029 2.377 1.00 50.21 N ATOM 680 CA TYR A 41 -8.259 2.040 3.812 1.00 32.22 C ATOM 681 C TYR A 41 -6.825 2.597 3.994 1.00 22.12 C ATOM 682 O TYR A 41 -6.586 3.482 4.818 1.00 11.22 O ATOM 683 CB TYR A 41 -8.362 0.617 4.420 1.00 0.15 C ATOM 684 CG TYR A 41 -7.862 0.528 5.873 1.00 3.11 C ATOM 685 CD1 TYR A 41 -8.654 0.980 6.935 1.00 70.13 C ATOM 686 CD2 TYR A 41 -6.591 0.014 6.184 1.00 61.54 C ATOM 687 CE1 TYR A 41 -8.199 0.926 8.241 1.00 35.11 C ATOM 688 CE2 TYR A 41 -6.141 -0.039 7.489 1.00 41.35 C ATOM 689 CZ TYR A 41 -6.946 0.412 8.512 1.00 34.52 C ATOM 690 OH TYR A 41 -6.497 0.356 9.811 1.00 60.24 O ATOM 0 H TYR A 41 -8.861 1.103 2.014 1.00 50.21 H new ATOM 0 HA TYR A 41 -8.957 2.691 4.339 1.00 32.22 H new ATOM 0 HB2 TYR A 41 -9.401 0.289 4.382 1.00 0.15 H new ATOM 0 HB3 TYR A 41 -7.787 -0.074 3.804 1.00 0.15 H new ATOM 0 HD1 TYR A 41 -9.637 1.378 6.732 1.00 70.13 H new ATOM 0 HD2 TYR A 41 -5.955 -0.346 5.389 1.00 61.54 H new ATOM 0 HE1 TYR A 41 -8.822 1.285 9.047 1.00 35.11 H new ATOM 0 HE2 TYR A 41 -5.160 -0.433 7.707 1.00 41.35 H new ATOM 0 HH TYR A 41 -5.598 -0.033 9.830 1.00 60.24 H new ATOM 700 N LEU A 42 -5.894 2.052 3.199 1.00 33.21 N ATOM 701 CA LEU A 42 -4.469 2.452 3.179 1.00 53.20 C ATOM 702 C LEU A 42 -4.265 3.915 2.720 1.00 63.44 C ATOM 703 O LEU A 42 -3.254 4.534 3.043 1.00 23.51 O ATOM 704 CB LEU A 42 -3.697 1.475 2.266 1.00 74.23 C ATOM 705 CG LEU A 42 -3.565 0.020 2.814 1.00 43.32 C ATOM 706 CD1 LEU A 42 -3.124 -0.969 1.710 1.00 62.25 C ATOM 707 CD2 LEU A 42 -2.604 -0.004 4.024 1.00 63.13 C ATOM 0 H LEU A 42 -6.108 1.306 2.537 1.00 33.21 H new ATOM 0 HA LEU A 42 -4.084 2.402 4.197 1.00 53.20 H new ATOM 0 HB2 LEU A 42 -4.195 1.438 1.297 1.00 74.23 H new ATOM 0 HB3 LEU A 42 -2.697 1.875 2.096 1.00 74.23 H new ATOM 0 HG LEU A 42 -4.547 -0.311 3.151 1.00 43.32 H new ATOM 0 HD11 LEU A 42 -3.043 -1.971 2.131 1.00 62.25 H new ATOM 0 HD12 LEU A 42 -3.861 -0.971 0.907 1.00 62.25 H new ATOM 0 HD13 LEU A 42 -2.156 -0.663 1.313 1.00 62.25 H new ATOM 0 HD21 LEU A 42 -2.518 -1.023 4.400 1.00 63.13 H new ATOM 0 HD22 LEU A 42 -1.621 0.353 3.715 1.00 63.13 H new ATOM 0 HD23 LEU A 42 -2.994 0.641 4.811 1.00 63.13 H new ATOM 719 N ALA A 43 -5.229 4.451 1.960 1.00 64.43 N ATOM 720 CA ALA A 43 -5.256 5.876 1.578 1.00 73.12 C ATOM 721 C ALA A 43 -5.462 6.769 2.817 1.00 63.33 C ATOM 722 O ALA A 43 -4.665 7.674 3.087 1.00 54.11 O ATOM 723 CB ALA A 43 -6.358 6.118 0.541 1.00 55.44 C ATOM 0 H ALA A 43 -6.013 3.913 1.591 1.00 64.43 H new ATOM 0 HA ALA A 43 -4.296 6.139 1.134 1.00 73.12 H new ATOM 0 HB1 ALA A 43 -6.372 7.172 0.264 1.00 55.44 H new ATOM 0 HB2 ALA A 43 -6.164 5.513 -0.344 1.00 55.44 H new ATOM 0 HB3 ALA A 43 -7.323 5.842 0.965 1.00 55.44 H new ATOM 729 N ALA A 44 -6.530 6.480 3.579 1.00 23.03 N ATOM 730 CA ALA A 44 -6.857 7.204 4.830 1.00 21.24 C ATOM 731 C ALA A 44 -5.774 6.976 5.925 1.00 14.12 C ATOM 732 O ALA A 44 -5.451 7.889 6.692 1.00 25.40 O ATOM 733 CB ALA A 44 -8.243 6.773 5.330 1.00 21.12 C ATOM 0 H ALA A 44 -7.193 5.740 3.350 1.00 23.03 H new ATOM 0 HA ALA A 44 -6.873 8.272 4.614 1.00 21.24 H new ATOM 0 HB1 ALA A 44 -8.480 7.307 6.250 1.00 21.12 H new ATOM 0 HB2 ALA A 44 -8.991 7.005 4.572 1.00 21.12 H new ATOM 0 HB3 ALA A 44 -8.243 5.700 5.523 1.00 21.12 H new ATOM 739 N LYS A 45 -5.212 5.754 5.945 1.00 75.42 N ATOM 740 CA LYS A 45 -4.169 5.324 6.907 1.00 31.31 C ATOM 741 C LYS A 45 -2.834 6.089 6.687 1.00 25.43 C ATOM 742 O LYS A 45 -2.257 6.637 7.629 1.00 64.32 O ATOM 743 CB LYS A 45 -3.959 3.784 6.762 1.00 12.35 C ATOM 744 CG LYS A 45 -2.842 3.156 7.631 1.00 71.40 C ATOM 745 CD LYS A 45 -3.080 3.305 9.153 1.00 42.33 C ATOM 746 CE LYS A 45 -1.956 2.657 9.982 1.00 62.32 C ATOM 747 NZ LYS A 45 -2.159 2.836 11.442 1.00 2.23 N ATOM 0 H LYS A 45 -5.471 5.022 5.284 1.00 75.42 H new ATOM 0 HA LYS A 45 -4.501 5.558 7.918 1.00 31.31 H new ATOM 0 HB2 LYS A 45 -4.899 3.287 7.002 1.00 12.35 H new ATOM 0 HB3 LYS A 45 -3.742 3.566 5.716 1.00 12.35 H new ATOM 0 HG2 LYS A 45 -2.757 2.097 7.388 1.00 71.40 H new ATOM 0 HG3 LYS A 45 -1.890 3.620 7.374 1.00 71.40 H new ATOM 0 HD2 LYS A 45 -3.153 4.363 9.406 1.00 42.33 H new ATOM 0 HD3 LYS A 45 -4.034 2.848 9.417 1.00 42.33 H new ATOM 0 HE2 LYS A 45 -1.905 1.593 9.752 1.00 62.32 H new ATOM 0 HE3 LYS A 45 -0.999 3.091 9.694 1.00 62.32 H new ATOM 0 HZ1 LYS A 45 -1.378 2.384 11.959 1.00 2.23 H new ATOM 0 HZ2 LYS A 45 -2.181 3.851 11.668 1.00 2.23 H new ATOM 0 HZ3 LYS A 45 -3.060 2.399 11.723 1.00 2.23 H new ATOM 761 N LEU A 46 -2.368 6.130 5.425 1.00 25.43 N ATOM 762 CA LEU A 46 -1.034 6.681 5.065 1.00 44.15 C ATOM 763 C LEU A 46 -1.094 8.162 4.600 1.00 45.34 C ATOM 764 O LEU A 46 -0.045 8.745 4.305 1.00 14.33 O ATOM 765 CB LEU A 46 -0.399 5.796 3.958 1.00 45.43 C ATOM 766 CG LEU A 46 -0.311 4.268 4.278 1.00 21.34 C ATOM 767 CD1 LEU A 46 0.288 3.489 3.097 1.00 12.54 C ATOM 768 CD2 LEU A 46 0.462 3.997 5.589 1.00 31.33 C ATOM 0 H LEU A 46 -2.898 5.785 4.624 1.00 25.43 H new ATOM 0 HA LEU A 46 -0.419 6.666 5.965 1.00 44.15 H new ATOM 0 HB2 LEU A 46 -0.975 5.924 3.042 1.00 45.43 H new ATOM 0 HB3 LEU A 46 0.607 6.165 3.756 1.00 45.43 H new ATOM 0 HG LEU A 46 -1.328 3.908 4.431 1.00 21.34 H new ATOM 0 HD11 LEU A 46 0.337 2.429 3.348 1.00 12.54 H new ATOM 0 HD12 LEU A 46 -0.339 3.625 2.216 1.00 12.54 H new ATOM 0 HD13 LEU A 46 1.292 3.859 2.888 1.00 12.54 H new ATOM 0 HD21 LEU A 46 0.500 2.923 5.774 1.00 31.33 H new ATOM 0 HD22 LEU A 46 1.476 4.386 5.500 1.00 31.33 H new ATOM 0 HD23 LEU A 46 -0.044 4.490 6.419 1.00 31.33 H new ATOM 780 N ASP A 47 -2.329 8.731 4.540 1.00 42.25 N ATOM 781 CA ASP A 47 -2.638 10.136 4.097 1.00 12.40 C ATOM 782 C ASP A 47 -2.663 10.305 2.549 1.00 40.22 C ATOM 783 O ASP A 47 -2.948 11.401 2.050 1.00 0.11 O ATOM 784 CB ASP A 47 -1.698 11.203 4.741 1.00 72.21 C ATOM 785 CG ASP A 47 -1.702 11.184 6.279 1.00 71.12 C ATOM 786 OD1 ASP A 47 -2.740 11.515 6.881 1.00 61.15 O ATOM 787 OD2 ASP A 47 -0.665 10.838 6.891 1.00 74.42 O ATOM 0 H ASP A 47 -3.169 8.216 4.805 1.00 42.25 H new ATOM 0 HA ASP A 47 -3.649 10.317 4.464 1.00 12.40 H new ATOM 0 HB2 ASP A 47 -0.680 11.038 4.387 1.00 72.21 H new ATOM 0 HB3 ASP A 47 -1.998 12.193 4.398 1.00 72.21 H new ATOM 792 N LYS A 48 -2.390 9.222 1.793 1.00 55.55 N ATOM 793 CA LYS A 48 -2.373 9.260 0.302 1.00 63.24 C ATOM 794 C LYS A 48 -3.776 8.966 -0.314 1.00 64.01 C ATOM 795 O LYS A 48 -4.791 8.999 0.378 1.00 14.03 O ATOM 796 CB LYS A 48 -1.308 8.261 -0.264 1.00 41.00 C ATOM 797 CG LYS A 48 0.168 8.714 -0.122 1.00 43.31 C ATOM 798 CD LYS A 48 0.724 8.608 1.312 1.00 61.03 C ATOM 799 CE LYS A 48 2.195 9.038 1.408 1.00 11.10 C ATOM 800 NZ LYS A 48 2.735 8.920 2.789 1.00 32.23 N ATOM 0 H LYS A 48 -2.177 8.305 2.184 1.00 55.55 H new ATOM 0 HA LYS A 48 -2.098 10.274 0.012 1.00 63.24 H new ATOM 0 HB2 LYS A 48 -1.427 7.303 0.243 1.00 41.00 H new ATOM 0 HB3 LYS A 48 -1.519 8.091 -1.320 1.00 41.00 H new ATOM 0 HG2 LYS A 48 0.787 8.111 -0.786 1.00 43.31 H new ATOM 0 HG3 LYS A 48 0.254 9.747 -0.458 1.00 43.31 H new ATOM 0 HD2 LYS A 48 0.124 9.229 1.977 1.00 61.03 H new ATOM 0 HD3 LYS A 48 0.626 7.580 1.661 1.00 61.03 H new ATOM 0 HE2 LYS A 48 2.794 8.426 0.734 1.00 11.10 H new ATOM 0 HE3 LYS A 48 2.291 10.070 1.071 1.00 11.10 H new ATOM 0 HZ1 LYS A 48 3.774 8.905 2.755 1.00 32.23 H new ATOM 0 HZ2 LYS A 48 2.419 9.733 3.356 1.00 32.23 H new ATOM 0 HZ3 LYS A 48 2.390 8.040 3.223 1.00 32.23 H new ATOM 814 N ASN A 49 -3.812 8.732 -1.641 1.00 14.11 N ATOM 815 CA ASN A 49 -5.023 8.295 -2.379 1.00 33.44 C ATOM 816 C ASN A 49 -4.877 6.807 -2.815 1.00 44.22 C ATOM 817 O ASN A 49 -3.751 6.343 -3.005 1.00 14.51 O ATOM 818 CB ASN A 49 -5.247 9.230 -3.596 1.00 74.24 C ATOM 819 CG ASN A 49 -5.697 10.631 -3.169 1.00 20.22 C ATOM 820 OD1 ASN A 49 -6.886 10.907 -3.064 1.00 75.04 O ATOM 821 ND2 ASN A 49 -4.759 11.510 -2.882 1.00 10.31 N ATOM 0 H ASN A 49 -2.994 8.841 -2.241 1.00 14.11 H new ATOM 0 HA ASN A 49 -5.897 8.361 -1.731 1.00 33.44 H new ATOM 0 HB2 ASN A 49 -4.323 9.305 -4.170 1.00 74.24 H new ATOM 0 HB3 ASN A 49 -5.997 8.793 -4.255 1.00 74.24 H new ATOM 0 HD21 ASN A 49 -5.016 12.445 -2.564 1.00 10.31 H new ATOM 0 HD22 ASN A 49 -3.776 11.256 -2.977 1.00 10.31 H new ATOM 828 N PRO A 50 -6.021 6.037 -2.987 1.00 33.34 N ATOM 829 CA PRO A 50 -5.992 4.558 -3.242 1.00 44.22 C ATOM 830 C PRO A 50 -5.177 4.146 -4.488 1.00 2.54 C ATOM 831 O PRO A 50 -4.541 3.085 -4.507 1.00 1.41 O ATOM 832 CB PRO A 50 -7.490 4.190 -3.422 1.00 14.00 C ATOM 833 CG PRO A 50 -8.241 5.291 -2.739 1.00 74.21 C ATOM 834 CD PRO A 50 -7.426 6.540 -2.963 1.00 13.33 C ATOM 0 HA PRO A 50 -5.496 4.035 -2.424 1.00 44.22 H new ATOM 0 HB2 PRO A 50 -7.757 4.125 -4.477 1.00 14.00 H new ATOM 0 HB3 PRO A 50 -7.716 3.222 -2.976 1.00 14.00 H new ATOM 0 HG2 PRO A 50 -9.243 5.398 -3.154 1.00 74.21 H new ATOM 0 HG3 PRO A 50 -8.357 5.085 -1.675 1.00 74.21 H new ATOM 0 HD2 PRO A 50 -7.693 7.031 -3.899 1.00 13.33 H new ATOM 0 HD3 PRO A 50 -7.579 7.268 -2.166 1.00 13.33 H new ATOM 842 N ASN A 51 -5.209 5.002 -5.517 1.00 23.32 N ATOM 843 CA ASN A 51 -4.453 4.796 -6.769 1.00 22.13 C ATOM 844 C ASN A 51 -2.930 4.910 -6.536 1.00 14.44 C ATOM 845 O ASN A 51 -2.155 4.134 -7.091 1.00 65.24 O ATOM 846 CB ASN A 51 -4.914 5.808 -7.836 1.00 62.02 C ATOM 847 CG ASN A 51 -6.415 5.734 -8.095 1.00 1.03 C ATOM 848 OD1 ASN A 51 -7.197 6.475 -7.509 1.00 61.44 O ATOM 849 ND2 ASN A 51 -6.833 4.823 -8.944 1.00 5.41 N ATOM 0 H ASN A 51 -5.760 5.860 -5.509 1.00 23.32 H new ATOM 0 HA ASN A 51 -4.656 3.786 -7.125 1.00 22.13 H new ATOM 0 HB2 ASN A 51 -4.653 6.816 -7.514 1.00 62.02 H new ATOM 0 HB3 ASN A 51 -4.378 5.621 -8.766 1.00 62.02 H new ATOM 0 HD21 ASN A 51 -7.830 4.719 -9.130 1.00 5.41 H new ATOM 0 HD22 ASN A 51 -6.160 4.220 -9.417 1.00 5.41 H new ATOM 856 N GLN A 52 -2.523 5.879 -5.689 1.00 52.03 N ATOM 857 CA GLN A 52 -1.096 6.094 -5.320 1.00 73.24 C ATOM 858 C GLN A 52 -0.562 4.894 -4.507 1.00 72.30 C ATOM 859 O GLN A 52 0.572 4.431 -4.708 1.00 35.34 O ATOM 860 CB GLN A 52 -0.925 7.407 -4.505 1.00 64.21 C ATOM 861 CG GLN A 52 -1.623 8.639 -5.115 1.00 34.54 C ATOM 862 CD GLN A 52 -1.350 9.935 -4.344 1.00 51.21 C ATOM 863 OE1 GLN A 52 -2.042 10.257 -3.391 1.00 10.24 O ATOM 864 NE2 GLN A 52 -0.359 10.695 -4.757 1.00 63.24 N ATOM 0 H GLN A 52 -3.165 6.533 -5.241 1.00 52.03 H new ATOM 0 HA GLN A 52 -0.520 6.182 -6.241 1.00 73.24 H new ATOM 0 HB2 GLN A 52 -1.313 7.247 -3.499 1.00 64.21 H new ATOM 0 HB3 GLN A 52 0.139 7.621 -4.406 1.00 64.21 H new ATOM 0 HG2 GLN A 52 -1.292 8.762 -6.146 1.00 34.54 H new ATOM 0 HG3 GLN A 52 -2.698 8.461 -5.144 1.00 34.54 H new ATOM 0 HE21 GLN A 52 0.206 10.407 -5.555 1.00 63.24 H new ATOM 0 HE22 GLN A 52 -0.156 11.573 -4.279 1.00 63.24 H new ATOM 873 N VAL A 53 -1.409 4.418 -3.574 1.00 10.22 N ATOM 874 CA VAL A 53 -1.167 3.200 -2.773 1.00 62.24 C ATOM 875 C VAL A 53 -0.960 1.967 -3.685 1.00 12.30 C ATOM 876 O VAL A 53 -0.075 1.141 -3.434 1.00 65.05 O ATOM 877 CB VAL A 53 -2.369 2.949 -1.788 1.00 24.40 C ATOM 878 CG1 VAL A 53 -2.220 1.613 -1.024 1.00 62.45 C ATOM 879 CG2 VAL A 53 -2.539 4.133 -0.799 1.00 2.44 C ATOM 0 H VAL A 53 -2.294 4.875 -3.352 1.00 10.22 H new ATOM 0 HA VAL A 53 -0.257 3.351 -2.193 1.00 62.24 H new ATOM 0 HB VAL A 53 -3.271 2.879 -2.396 1.00 24.40 H new ATOM 0 HG11 VAL A 53 -3.070 1.479 -0.355 1.00 62.45 H new ATOM 0 HG12 VAL A 53 -2.185 0.789 -1.736 1.00 62.45 H new ATOM 0 HG13 VAL A 53 -1.299 1.628 -0.441 1.00 62.45 H new ATOM 0 HG21 VAL A 53 -3.377 3.932 -0.131 1.00 2.44 H new ATOM 0 HG22 VAL A 53 -1.628 4.251 -0.213 1.00 2.44 H new ATOM 0 HG23 VAL A 53 -2.732 5.049 -1.358 1.00 2.44 H new ATOM 889 N SER A 54 -1.780 1.879 -4.754 1.00 2.52 N ATOM 890 CA SER A 54 -1.699 0.785 -5.749 1.00 70.12 C ATOM 891 C SER A 54 -0.367 0.832 -6.537 1.00 23.54 C ATOM 892 O SER A 54 0.244 -0.204 -6.766 1.00 2.13 O ATOM 893 CB SER A 54 -2.893 0.837 -6.725 1.00 62.43 C ATOM 894 OG SER A 54 -2.864 -0.252 -7.639 1.00 0.10 O ATOM 0 H SER A 54 -2.513 2.560 -4.952 1.00 2.52 H new ATOM 0 HA SER A 54 -1.736 -0.155 -5.199 1.00 70.12 H new ATOM 0 HB2 SER A 54 -3.826 0.817 -6.162 1.00 62.43 H new ATOM 0 HB3 SER A 54 -2.874 1.777 -7.276 1.00 62.43 H new ATOM 0 HG SER A 54 -3.633 -0.193 -8.243 1.00 0.10 H new ATOM 900 N GLU A 55 0.085 2.050 -6.926 1.00 31.35 N ATOM 901 CA GLU A 55 1.388 2.249 -7.630 1.00 43.10 C ATOM 902 C GLU A 55 2.568 1.705 -6.786 1.00 23.34 C ATOM 903 O GLU A 55 3.395 0.929 -7.274 1.00 41.42 O ATOM 904 CB GLU A 55 1.616 3.755 -7.945 1.00 60.42 C ATOM 905 CG GLU A 55 0.538 4.387 -8.841 1.00 44.33 C ATOM 906 CD GLU A 55 0.772 5.883 -9.111 1.00 32.10 C ATOM 907 OE1 GLU A 55 0.689 6.690 -8.162 1.00 21.31 O ATOM 908 OE2 GLU A 55 1.029 6.268 -10.270 1.00 4.55 O ATOM 0 H GLU A 55 -0.431 2.915 -6.766 1.00 31.35 H new ATOM 0 HA GLU A 55 1.346 1.692 -8.566 1.00 43.10 H new ATOM 0 HB2 GLU A 55 1.660 4.307 -7.006 1.00 60.42 H new ATOM 0 HB3 GLU A 55 2.586 3.870 -8.429 1.00 60.42 H new ATOM 0 HG2 GLU A 55 0.507 3.854 -9.791 1.00 44.33 H new ATOM 0 HG3 GLU A 55 -0.437 4.258 -8.371 1.00 44.33 H new ATOM 915 N ARG A 56 2.594 2.109 -5.506 1.00 44.31 N ATOM 916 CA ARG A 56 3.592 1.659 -4.514 1.00 70.21 C ATOM 917 C ARG A 56 3.516 0.126 -4.273 1.00 43.30 C ATOM 918 O ARG A 56 4.542 -0.531 -4.131 1.00 32.23 O ATOM 919 CB ARG A 56 3.358 2.422 -3.191 1.00 23.43 C ATOM 920 CG ARG A 56 4.335 2.095 -2.034 1.00 71.51 C ATOM 921 CD ARG A 56 5.756 2.693 -2.190 1.00 14.41 C ATOM 922 NE ARG A 56 6.623 1.975 -3.147 1.00 15.11 N ATOM 923 CZ ARG A 56 7.757 1.371 -2.835 1.00 24.02 C ATOM 924 NH1 ARG A 56 8.146 1.266 -1.606 1.00 43.11 N ATOM 925 NH2 ARG A 56 8.498 0.880 -3.768 1.00 32.02 N ATOM 0 H ARG A 56 1.915 2.766 -5.123 1.00 44.31 H new ATOM 0 HA ARG A 56 4.588 1.873 -4.901 1.00 70.21 H new ATOM 0 HB2 ARG A 56 3.415 3.491 -3.397 1.00 23.43 H new ATOM 0 HB3 ARG A 56 2.343 2.217 -2.851 1.00 23.43 H new ATOM 0 HG2 ARG A 56 3.904 2.458 -1.101 1.00 71.51 H new ATOM 0 HG3 ARG A 56 4.420 1.012 -1.945 1.00 71.51 H new ATOM 0 HD2 ARG A 56 5.666 3.731 -2.509 1.00 14.41 H new ATOM 0 HD3 ARG A 56 6.242 2.701 -1.214 1.00 14.41 H new ATOM 0 HE ARG A 56 6.324 1.943 -4.122 1.00 15.11 H new ATOM 0 HH11 ARG A 56 7.574 1.653 -0.855 1.00 43.11 H new ATOM 0 HH12 ARG A 56 9.024 0.796 -1.388 1.00 43.11 H new ATOM 0 HH21 ARG A 56 8.209 0.958 -4.743 1.00 32.02 H new ATOM 0 HH22 ARG A 56 9.374 0.413 -3.531 1.00 32.02 H new ATOM 939 N PHE A 57 2.278 -0.408 -4.242 1.00 4.14 N ATOM 940 CA PHE A 57 1.987 -1.861 -4.082 1.00 23.43 C ATOM 941 C PHE A 57 2.685 -2.722 -5.165 1.00 35.04 C ATOM 942 O PHE A 57 3.348 -3.714 -4.852 1.00 42.41 O ATOM 943 CB PHE A 57 0.438 -2.076 -4.107 1.00 41.43 C ATOM 944 CG PHE A 57 -0.031 -3.495 -4.452 1.00 53.21 C ATOM 945 CD1 PHE A 57 0.180 -4.547 -3.575 1.00 33.33 C ATOM 946 CD2 PHE A 57 -0.681 -3.770 -5.661 1.00 25.54 C ATOM 947 CE1 PHE A 57 -0.237 -5.828 -3.880 1.00 71.02 C ATOM 948 CE2 PHE A 57 -1.099 -5.052 -5.968 1.00 70.20 C ATOM 949 CZ PHE A 57 -0.872 -6.081 -5.078 1.00 42.42 C ATOM 0 H PHE A 57 1.435 0.160 -4.328 1.00 4.14 H new ATOM 0 HA PHE A 57 2.389 -2.189 -3.124 1.00 23.43 H new ATOM 0 HB2 PHE A 57 0.037 -1.808 -3.130 1.00 41.43 H new ATOM 0 HB3 PHE A 57 0.005 -1.384 -4.830 1.00 41.43 H new ATOM 0 HD1 PHE A 57 0.680 -4.362 -2.636 1.00 33.33 H new ATOM 0 HD2 PHE A 57 -0.859 -2.970 -6.364 1.00 25.54 H new ATOM 0 HE1 PHE A 57 -0.066 -6.632 -3.180 1.00 71.02 H new ATOM 0 HE2 PHE A 57 -1.602 -5.247 -6.903 1.00 70.20 H new ATOM 0 HZ PHE A 57 -1.191 -7.084 -5.319 1.00 42.42 H new ATOM 959 N GLN A 58 2.521 -2.319 -6.427 1.00 1.05 N ATOM 960 CA GLN A 58 3.050 -3.062 -7.600 1.00 1.12 C ATOM 961 C GLN A 58 4.595 -3.012 -7.651 1.00 35.35 C ATOM 962 O GLN A 58 5.246 -3.923 -8.181 1.00 62.40 O ATOM 963 CB GLN A 58 2.413 -2.488 -8.886 1.00 25.21 C ATOM 964 CG GLN A 58 0.871 -2.427 -8.808 1.00 30.25 C ATOM 965 CD GLN A 58 0.195 -1.787 -10.027 1.00 73.11 C ATOM 966 OE1 GLN A 58 0.668 -1.891 -11.153 1.00 64.23 O ATOM 967 NE2 GLN A 58 -0.915 -1.103 -9.806 1.00 43.41 N ATOM 0 H GLN A 58 2.018 -1.468 -6.677 1.00 1.05 H new ATOM 0 HA GLN A 58 2.781 -4.115 -7.512 1.00 1.12 H new ATOM 0 HB2 GLN A 58 2.804 -1.486 -9.065 1.00 25.21 H new ATOM 0 HB3 GLN A 58 2.706 -3.102 -9.738 1.00 25.21 H new ATOM 0 HG2 GLN A 58 0.486 -3.439 -8.685 1.00 30.25 H new ATOM 0 HG3 GLN A 58 0.587 -1.868 -7.916 1.00 30.25 H new ATOM 0 HE21 GLN A 58 -1.290 -1.031 -8.860 1.00 43.41 H new ATOM 0 HE22 GLN A 58 -1.397 -0.648 -10.582 1.00 43.41 H new ATOM 976 N GLN A 59 5.161 -1.946 -7.045 1.00 63.43 N ATOM 977 CA GLN A 59 6.613 -1.806 -6.833 1.00 32.15 C ATOM 978 C GLN A 59 7.078 -2.800 -5.745 1.00 65.13 C ATOM 979 O GLN A 59 8.047 -3.530 -5.939 1.00 55.42 O ATOM 980 CB GLN A 59 6.945 -0.354 -6.408 1.00 70.31 C ATOM 981 CG GLN A 59 6.597 0.729 -7.451 1.00 43.33 C ATOM 982 CD GLN A 59 6.691 2.163 -6.903 1.00 71.24 C ATOM 983 OE1 GLN A 59 7.477 2.452 -6.007 1.00 13.12 O ATOM 984 NE2 GLN A 59 5.882 3.064 -7.430 1.00 40.25 N ATOM 0 H GLN A 59 4.620 -1.158 -6.689 1.00 63.43 H new ATOM 0 HA GLN A 59 7.136 -2.028 -7.763 1.00 32.15 H new ATOM 0 HB2 GLN A 59 6.411 -0.131 -5.484 1.00 70.31 H new ATOM 0 HB3 GLN A 59 8.010 -0.292 -6.184 1.00 70.31 H new ATOM 0 HG2 GLN A 59 7.269 0.630 -8.304 1.00 43.33 H new ATOM 0 HG3 GLN A 59 5.586 0.555 -7.820 1.00 43.33 H new ATOM 0 HE21 GLN A 59 5.238 2.797 -8.174 1.00 40.25 H new ATOM 0 HE22 GLN A 59 5.902 4.026 -7.093 1.00 40.25 H new ATOM 993 N LEU A 60 6.331 -2.825 -4.616 1.00 14.01 N ATOM 994 CA LEU A 60 6.579 -3.728 -3.463 1.00 54.12 C ATOM 995 C LEU A 60 6.672 -5.210 -3.880 1.00 52.41 C ATOM 996 O LEU A 60 7.579 -5.914 -3.452 1.00 45.44 O ATOM 997 CB LEU A 60 5.445 -3.572 -2.416 1.00 4.01 C ATOM 998 CG LEU A 60 5.474 -2.285 -1.545 1.00 52.33 C ATOM 999 CD1 LEU A 60 4.147 -2.126 -0.764 1.00 55.21 C ATOM 1000 CD2 LEU A 60 6.703 -2.301 -0.598 1.00 22.35 C ATOM 0 H LEU A 60 5.528 -2.211 -4.477 1.00 14.01 H new ATOM 0 HA LEU A 60 7.540 -3.439 -3.037 1.00 54.12 H new ATOM 0 HB2 LEU A 60 4.490 -3.607 -2.940 1.00 4.01 H new ATOM 0 HB3 LEU A 60 5.475 -4.435 -1.750 1.00 4.01 H new ATOM 0 HG LEU A 60 5.573 -1.418 -2.198 1.00 52.33 H new ATOM 0 HD11 LEU A 60 4.187 -1.219 -0.160 1.00 55.21 H new ATOM 0 HD12 LEU A 60 3.317 -2.058 -1.467 1.00 55.21 H new ATOM 0 HD13 LEU A 60 4.002 -2.989 -0.114 1.00 55.21 H new ATOM 0 HD21 LEU A 60 6.709 -1.393 0.005 1.00 22.35 H new ATOM 0 HD22 LEU A 60 6.647 -3.171 0.056 1.00 22.35 H new ATOM 0 HD23 LEU A 60 7.617 -2.350 -1.189 1.00 22.35 H new ATOM 1012 N MET A 61 5.713 -5.657 -4.714 1.00 1.50 N ATOM 1013 CA MET A 61 5.647 -7.057 -5.195 1.00 75.03 C ATOM 1014 C MET A 61 6.954 -7.484 -5.902 1.00 73.31 C ATOM 1015 O MET A 61 7.523 -8.531 -5.593 1.00 54.04 O ATOM 1016 CB MET A 61 4.438 -7.229 -6.154 1.00 31.34 C ATOM 1017 CG MET A 61 3.059 -6.903 -5.547 1.00 70.52 C ATOM 1018 SD MET A 61 2.588 -7.983 -4.173 1.00 13.23 S ATOM 1019 CE MET A 61 3.146 -7.090 -2.713 1.00 10.31 C ATOM 0 H MET A 61 4.965 -5.064 -5.073 1.00 1.50 H new ATOM 0 HA MET A 61 5.518 -7.703 -4.326 1.00 75.03 H new ATOM 0 HB2 MET A 61 4.593 -6.591 -7.024 1.00 31.34 H new ATOM 0 HB3 MET A 61 4.424 -8.258 -6.512 1.00 31.34 H new ATOM 0 HG2 MET A 61 3.061 -5.870 -5.200 1.00 70.52 H new ATOM 0 HG3 MET A 61 2.303 -6.975 -6.329 1.00 70.52 H new ATOM 0 HE1 MET A 61 3.830 -7.718 -2.142 1.00 10.31 H new ATOM 0 HE2 MET A 61 3.660 -6.178 -3.018 1.00 10.31 H new ATOM 0 HE3 MET A 61 2.287 -6.832 -2.094 1.00 10.31 H new