USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=10 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 USER MOD Set 1.2: A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 41 TYR OH : rot 130:sc= 0.286 USER MOD Set 2.2: A 45 LYS NZ :NH3+ -172:sc= 0.393 (180deg=-0.261) USER MOD Set 3.1: A 18 THR OG1 : rot -26:sc= 0.175 USER MOD Set 3.2: A 20 ASN : amide:sc= 0 X(o=0.18,f=0.0084) USER MOD Single : A 29 CYS SG : rot 84:sc= 0.137 USER MOD Single : A 30 GLN : amide:sc=-0.00959 X(o=-0.0096,f=-0.46) USER MOD Single : A 31 LYS NZ :NH3+ -123:sc= 0.652 (180deg=-0.0545) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0688 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00483) USER MOD Single : A 38 THR OG1 : rot 170:sc= 0.184 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.364 K(o=-0.36,f=-3.8!) USER MOD Single : A 52 GLN : amide:sc= -0.12 K(o=-0.12,f=-0.73) USER MOD Single : A 59 GLN : amide:sc= -0.0692 X(o=-0.069,f=-0.097) USER MOD Single : A 61 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.134 9.358 -0.399 1.00 44.15 N ATOM 285 CA TRP A 17 6.782 8.166 0.411 1.00 14.33 C ATOM 286 C TRP A 17 7.938 7.815 1.398 1.00 22.05 C ATOM 287 O TRP A 17 9.052 8.334 1.268 1.00 55.24 O ATOM 288 CB TRP A 17 6.517 6.973 -0.541 1.00 62.44 C ATOM 289 CG TRP A 17 5.228 7.041 -1.347 1.00 11.30 C ATOM 290 CD1 TRP A 17 5.098 7.266 -2.691 1.00 42.33 C ATOM 291 CD2 TRP A 17 3.889 6.828 -0.858 1.00 2.21 C ATOM 292 NE1 TRP A 17 3.777 7.164 -3.062 1.00 63.24 N ATOM 293 CE2 TRP A 17 3.019 6.916 -1.951 1.00 30.53 C ATOM 294 CE3 TRP A 17 3.348 6.570 0.398 1.00 62.11 C ATOM 295 CZ2 TRP A 17 1.645 6.740 -1.828 1.00 13.21 C ATOM 296 CZ3 TRP A 17 1.991 6.397 0.525 1.00 61.20 C ATOM 297 CH2 TRP A 17 1.149 6.484 -0.584 1.00 65.04 C ATOM 0 HA TRP A 17 5.887 8.378 0.996 1.00 14.33 H new ATOM 0 HB2 TRP A 17 7.353 6.894 -1.235 1.00 62.44 H new ATOM 0 HB3 TRP A 17 6.506 6.057 0.050 1.00 62.44 H new ATOM 0 HD1 TRP A 17 5.914 7.491 -3.362 1.00 42.33 H new ATOM 0 HE1 TRP A 17 3.420 7.258 -4.013 1.00 63.24 H new ATOM 0 HE3 TRP A 17 3.989 6.506 1.265 1.00 62.11 H new ATOM 0 HZ2 TRP A 17 0.994 6.804 -2.687 1.00 13.21 H new ATOM 0 HZ3 TRP A 17 1.570 6.191 1.498 1.00 61.20 H new ATOM 0 HH2 TRP A 17 0.086 6.346 -0.455 1.00 65.04 H new ATOM 308 N THR A 18 7.671 6.919 2.378 1.00 72.32 N ATOM 309 CA THR A 18 8.699 6.416 3.352 1.00 72.04 C ATOM 310 C THR A 18 8.883 4.872 3.255 1.00 32.03 C ATOM 311 O THR A 18 8.352 4.224 2.357 1.00 52.35 O ATOM 312 CB THR A 18 8.324 6.794 4.833 1.00 32.51 C ATOM 313 OG1 THR A 18 7.072 6.195 5.205 1.00 44.12 O ATOM 314 CG2 THR A 18 8.247 8.316 5.050 1.00 71.43 C ATOM 0 H THR A 18 6.744 6.519 2.525 1.00 72.32 H new ATOM 0 HA THR A 18 9.637 6.901 3.083 1.00 72.04 H new ATOM 0 HB THR A 18 9.122 6.406 5.466 1.00 32.51 H new ATOM 0 HG1 THR A 18 6.528 6.050 4.403 1.00 44.12 H new ATOM 0 HG21 THR A 18 7.985 8.523 6.088 1.00 71.43 H new ATOM 0 HG22 THR A 18 9.214 8.765 4.823 1.00 71.43 H new ATOM 0 HG23 THR A 18 7.487 8.739 4.393 1.00 71.43 H new ATOM 322 N ARG A 19 9.707 4.296 4.157 1.00 71.22 N ATOM 323 CA ARG A 19 9.824 2.822 4.331 1.00 60.50 C ATOM 324 C ARG A 19 8.634 2.231 5.130 1.00 63.24 C ATOM 325 O ARG A 19 8.394 1.018 5.111 1.00 63.02 O ATOM 326 CB ARG A 19 11.180 2.451 4.986 1.00 35.25 C ATOM 327 CG ARG A 19 11.342 2.829 6.476 1.00 50.23 C ATOM 328 CD ARG A 19 12.763 2.528 7.008 1.00 72.20 C ATOM 329 NE ARG A 19 13.211 1.151 6.693 1.00 20.34 N ATOM 330 CZ ARG A 19 14.332 0.597 7.104 1.00 43.42 C ATOM 331 NH1 ARG A 19 15.141 1.212 7.913 1.00 5.24 N ATOM 332 NH2 ARG A 19 14.628 -0.593 6.699 1.00 2.35 N ATOM 0 H ARG A 19 10.308 4.831 4.784 1.00 71.22 H new ATOM 0 HA ARG A 19 9.790 2.375 3.338 1.00 60.50 H new ATOM 0 HB2 ARG A 19 11.326 1.375 4.887 1.00 35.25 H new ATOM 0 HB3 ARG A 19 11.977 2.934 4.421 1.00 35.25 H new ATOM 0 HG2 ARG A 19 11.126 3.889 6.605 1.00 50.23 H new ATOM 0 HG3 ARG A 19 10.611 2.280 7.069 1.00 50.23 H new ATOM 0 HD2 ARG A 19 13.466 3.242 6.579 1.00 72.20 H new ATOM 0 HD3 ARG A 19 12.781 2.673 8.088 1.00 72.20 H new ATOM 0 HE ARG A 19 12.598 0.584 6.107 1.00 20.34 H new ATOM 0 HH11 ARG A 19 14.914 2.149 8.246 1.00 5.24 H new ATOM 0 HH12 ARG A 19 16.003 0.758 8.215 1.00 5.24 H new ATOM 0 HH21 ARG A 19 13.997 -1.089 6.070 1.00 2.35 H new ATOM 0 HH22 ARG A 19 15.493 -1.037 7.008 1.00 2.35 H new ATOM 346 N ASN A 20 7.921 3.105 5.857 1.00 33.30 N ATOM 347 CA ASN A 20 6.798 2.713 6.730 1.00 22.12 C ATOM 348 C ASN A 20 5.588 2.183 5.919 1.00 74.15 C ATOM 349 O ASN A 20 4.913 1.246 6.351 1.00 22.24 O ATOM 350 CB ASN A 20 6.382 3.923 7.591 1.00 55.45 C ATOM 351 CG ASN A 20 7.533 4.462 8.447 1.00 51.01 C ATOM 352 OD1 ASN A 20 8.341 3.707 8.978 1.00 0.12 O ATOM 353 ND2 ASN A 20 7.642 5.770 8.553 1.00 24.52 N ATOM 0 H ASN A 20 8.106 4.108 5.858 1.00 33.30 H new ATOM 0 HA ASN A 20 7.131 1.897 7.371 1.00 22.12 H new ATOM 0 HB2 ASN A 20 6.015 4.717 6.941 1.00 55.45 H new ATOM 0 HB3 ASN A 20 5.555 3.635 8.240 1.00 55.45 H new ATOM 0 HD21 ASN A 20 8.411 6.176 9.086 1.00 24.52 H new ATOM 0 HD22 ASN A 20 6.957 6.377 8.102 1.00 24.52 H new ATOM 360 N ASP A 21 5.348 2.782 4.732 1.00 30.34 N ATOM 361 CA ASP A 21 4.198 2.420 3.856 1.00 54.52 C ATOM 362 C ASP A 21 4.311 0.967 3.370 1.00 70.43 C ATOM 363 O ASP A 21 3.316 0.267 3.298 1.00 65.25 O ATOM 364 CB ASP A 21 4.062 3.360 2.610 1.00 64.04 C ATOM 365 CG ASP A 21 4.855 4.661 2.716 1.00 74.20 C ATOM 366 OD1 ASP A 21 4.620 5.460 3.652 1.00 63.55 O ATOM 367 OD2 ASP A 21 5.708 4.887 1.852 1.00 21.12 O ATOM 0 H ASP A 21 5.936 3.524 4.352 1.00 30.34 H new ATOM 0 HA ASP A 21 3.307 2.541 4.472 1.00 54.52 H new ATOM 0 HB2 ASP A 21 4.391 2.819 1.723 1.00 64.04 H new ATOM 0 HB3 ASP A 21 3.009 3.601 2.464 1.00 64.04 H new ATOM 372 N ASP A 22 5.542 0.549 3.034 1.00 73.34 N ATOM 373 CA ASP A 22 5.858 -0.845 2.637 1.00 25.12 C ATOM 374 C ASP A 22 5.287 -1.865 3.657 1.00 42.43 C ATOM 375 O ASP A 22 4.553 -2.787 3.298 1.00 40.12 O ATOM 376 CB ASP A 22 7.386 -1.026 2.534 1.00 25.21 C ATOM 377 CG ASP A 22 8.046 -0.064 1.532 1.00 4.21 C ATOM 378 OD1 ASP A 22 7.909 -0.270 0.316 1.00 24.13 O ATOM 379 OD2 ASP A 22 8.687 0.909 1.958 1.00 72.11 O ATOM 0 H ASP A 22 6.354 1.166 3.028 1.00 73.34 H new ATOM 0 HA ASP A 22 5.395 -1.031 1.668 1.00 25.12 H new ATOM 0 HB2 ASP A 22 7.830 -0.875 3.518 1.00 25.21 H new ATOM 0 HB3 ASP A 22 7.604 -2.052 2.239 1.00 25.21 H new ATOM 384 N ARG A 23 5.618 -1.629 4.935 1.00 74.45 N ATOM 385 CA ARG A 23 5.125 -2.422 6.084 1.00 14.12 C ATOM 386 C ARG A 23 3.570 -2.418 6.195 1.00 4.55 C ATOM 387 O ARG A 23 2.942 -3.480 6.325 1.00 10.21 O ATOM 388 CB ARG A 23 5.771 -1.853 7.381 1.00 45.14 C ATOM 389 CG ARG A 23 5.206 -2.403 8.710 1.00 11.44 C ATOM 390 CD ARG A 23 5.875 -1.758 9.942 1.00 44.03 C ATOM 391 NE ARG A 23 5.195 -2.130 11.199 1.00 55.11 N ATOM 392 CZ ARG A 23 5.592 -3.051 12.054 1.00 10.14 C ATOM 393 NH1 ARG A 23 6.635 -3.785 11.822 1.00 71.21 N ATOM 394 NH2 ARG A 23 4.924 -3.233 13.139 1.00 33.40 N ATOM 0 H ARG A 23 6.244 -0.872 5.209 1.00 74.45 H new ATOM 0 HA ARG A 23 5.412 -3.463 5.936 1.00 14.12 H new ATOM 0 HB2 ARG A 23 6.841 -2.057 7.351 1.00 45.14 H new ATOM 0 HB3 ARG A 23 5.653 -0.769 7.378 1.00 45.14 H new ATOM 0 HG2 ARG A 23 4.131 -2.224 8.747 1.00 11.44 H new ATOM 0 HG3 ARG A 23 5.350 -3.483 8.744 1.00 11.44 H new ATOM 0 HD2 ARG A 23 6.920 -2.066 9.990 1.00 44.03 H new ATOM 0 HD3 ARG A 23 5.867 -0.674 9.833 1.00 44.03 H new ATOM 0 HE ARG A 23 4.337 -1.627 11.427 1.00 55.11 H new ATOM 0 HH11 ARG A 23 7.168 -3.656 10.962 1.00 71.21 H new ATOM 0 HH12 ARG A 23 6.922 -4.491 12.499 1.00 71.21 H new ATOM 0 HH21 ARG A 23 4.097 -2.667 13.330 1.00 33.40 H new ATOM 0 HH22 ARG A 23 5.222 -3.943 13.808 1.00 33.40 H new ATOM 408 N VAL A 24 2.973 -1.214 6.116 1.00 74.04 N ATOM 409 CA VAL A 24 1.514 -1.000 6.291 1.00 4.21 C ATOM 410 C VAL A 24 0.678 -1.674 5.163 1.00 64.53 C ATOM 411 O VAL A 24 -0.328 -2.343 5.430 1.00 42.30 O ATOM 412 CB VAL A 24 1.196 0.545 6.365 1.00 3.44 C ATOM 413 CG1 VAL A 24 -0.317 0.829 6.477 1.00 21.15 C ATOM 414 CG2 VAL A 24 1.956 1.219 7.536 1.00 5.34 C ATOM 0 H VAL A 24 3.488 -0.354 5.928 1.00 74.04 H new ATOM 0 HA VAL A 24 1.226 -1.474 7.229 1.00 4.21 H new ATOM 0 HB VAL A 24 1.543 0.977 5.426 1.00 3.44 H new ATOM 0 HG11 VAL A 24 -0.483 1.905 6.525 1.00 21.15 H new ATOM 0 HG12 VAL A 24 -0.829 0.421 5.605 1.00 21.15 H new ATOM 0 HG13 VAL A 24 -0.709 0.361 7.380 1.00 21.15 H new ATOM 0 HG21 VAL A 24 1.717 2.282 7.561 1.00 5.34 H new ATOM 0 HG22 VAL A 24 1.657 0.758 8.477 1.00 5.34 H new ATOM 0 HG23 VAL A 24 3.029 1.092 7.394 1.00 5.34 H new ATOM 424 N ILE A 25 1.129 -1.508 3.909 1.00 74.21 N ATOM 425 CA ILE A 25 0.445 -2.048 2.711 1.00 14.13 C ATOM 426 C ILE A 25 0.533 -3.595 2.666 1.00 52.32 C ATOM 427 O ILE A 25 -0.492 -4.266 2.530 1.00 74.13 O ATOM 428 CB ILE A 25 1.023 -1.401 1.389 1.00 72.44 C ATOM 429 CG1 ILE A 25 0.775 0.149 1.395 1.00 63.32 C ATOM 430 CG2 ILE A 25 0.420 -2.048 0.109 1.00 45.44 C ATOM 431 CD1 ILE A 25 1.441 0.919 0.263 1.00 35.34 C ATOM 0 H ILE A 25 1.982 -0.994 3.691 1.00 74.21 H new ATOM 0 HA ILE A 25 -0.610 -1.780 2.778 1.00 14.13 H new ATOM 0 HB ILE A 25 2.096 -1.592 1.369 1.00 72.44 H new ATOM 0 HG12 ILE A 25 -0.299 0.329 1.352 1.00 63.32 H new ATOM 0 HG13 ILE A 25 1.128 0.553 2.344 1.00 63.32 H new ATOM 0 HG21 ILE A 25 0.846 -1.572 -0.774 1.00 45.44 H new ATOM 0 HG22 ILE A 25 0.653 -3.113 0.095 1.00 45.44 H new ATOM 0 HG23 ILE A 25 -0.662 -1.913 0.108 1.00 45.44 H new ATOM 0 HD11 ILE A 25 1.208 1.980 0.358 1.00 35.34 H new ATOM 0 HD12 ILE A 25 2.521 0.779 0.313 1.00 35.34 H new ATOM 0 HD13 ILE A 25 1.072 0.551 -0.694 1.00 35.34 H new ATOM 443 N LEU A 26 1.754 -4.149 2.829 1.00 44.42 N ATOM 444 CA LEU A 26 1.970 -5.624 2.903 1.00 74.03 C ATOM 445 C LEU A 26 1.160 -6.285 4.054 1.00 4.04 C ATOM 446 O LEU A 26 0.818 -7.464 3.975 1.00 51.33 O ATOM 447 CB LEU A 26 3.478 -5.964 3.047 1.00 64.45 C ATOM 448 CG LEU A 26 4.372 -5.612 1.814 1.00 44.21 C ATOM 449 CD1 LEU A 26 5.866 -5.876 2.100 1.00 12.01 C ATOM 450 CD2 LEU A 26 3.898 -6.360 0.540 1.00 72.00 C ATOM 0 H LEU A 26 2.611 -3.602 2.913 1.00 44.42 H new ATOM 0 HA LEU A 26 1.603 -6.037 1.963 1.00 74.03 H new ATOM 0 HB2 LEU A 26 3.869 -5.438 3.918 1.00 64.45 H new ATOM 0 HB3 LEU A 26 3.574 -7.031 3.249 1.00 64.45 H new ATOM 0 HG LEU A 26 4.262 -4.544 1.628 1.00 44.21 H new ATOM 0 HD11 LEU A 26 6.456 -5.620 1.220 1.00 12.01 H new ATOM 0 HD12 LEU A 26 6.188 -5.265 2.943 1.00 12.01 H new ATOM 0 HD13 LEU A 26 6.010 -6.930 2.339 1.00 12.01 H new ATOM 0 HD21 LEU A 26 4.541 -6.093 -0.299 1.00 72.00 H new ATOM 0 HD22 LEU A 26 3.950 -7.436 0.709 1.00 72.00 H new ATOM 0 HD23 LEU A 26 2.870 -6.078 0.314 1.00 72.00 H new ATOM 462 N LEU A 27 0.883 -5.511 5.118 1.00 33.14 N ATOM 463 CA LEU A 27 0.086 -5.983 6.270 1.00 43.22 C ATOM 464 C LEU A 27 -1.427 -6.071 5.928 1.00 20.53 C ATOM 465 O LEU A 27 -2.013 -7.152 5.960 1.00 22.32 O ATOM 466 CB LEU A 27 0.319 -5.054 7.499 1.00 22.45 C ATOM 467 CG LEU A 27 -0.442 -5.432 8.809 1.00 32.43 C ATOM 468 CD1 LEU A 27 -0.028 -6.832 9.322 1.00 34.43 C ATOM 469 CD2 LEU A 27 -0.249 -4.348 9.897 1.00 51.13 C ATOM 0 H LEU A 27 1.202 -4.546 5.206 1.00 33.14 H new ATOM 0 HA LEU A 27 0.420 -6.991 6.517 1.00 43.22 H new ATOM 0 HB2 LEU A 27 1.387 -5.037 7.717 1.00 22.45 H new ATOM 0 HB3 LEU A 27 0.035 -4.040 7.219 1.00 22.45 H new ATOM 0 HG LEU A 27 -1.505 -5.478 8.573 1.00 32.43 H new ATOM 0 HD11 LEU A 27 -0.577 -7.062 10.235 1.00 34.43 H new ATOM 0 HD12 LEU A 27 -0.257 -7.580 8.563 1.00 34.43 H new ATOM 0 HD13 LEU A 27 1.042 -6.841 9.530 1.00 34.43 H new ATOM 0 HD21 LEU A 27 -0.790 -4.637 10.798 1.00 51.13 H new ATOM 0 HD22 LEU A 27 0.812 -4.248 10.127 1.00 51.13 H new ATOM 0 HD23 LEU A 27 -0.633 -3.395 9.533 1.00 51.13 H new ATOM 481 N GLU A 28 -2.038 -4.931 5.568 1.00 74.14 N ATOM 482 CA GLU A 28 -3.509 -4.834 5.367 1.00 63.53 C ATOM 483 C GLU A 28 -3.998 -5.536 4.083 1.00 71.50 C ATOM 484 O GLU A 28 -5.153 -5.962 4.017 1.00 32.14 O ATOM 485 CB GLU A 28 -3.952 -3.354 5.351 1.00 34.35 C ATOM 486 CG GLU A 28 -3.583 -2.561 6.621 1.00 50.41 C ATOM 487 CD GLU A 28 -4.168 -3.144 7.925 1.00 2.42 C ATOM 488 OE1 GLU A 28 -5.374 -3.479 7.961 1.00 73.14 O ATOM 489 OE2 GLU A 28 -3.429 -3.262 8.921 1.00 13.44 O ATOM 0 H GLU A 28 -1.541 -4.055 5.407 1.00 74.14 H new ATOM 0 HA GLU A 28 -3.967 -5.355 6.208 1.00 63.53 H new ATOM 0 HB2 GLU A 28 -3.502 -2.863 4.488 1.00 34.35 H new ATOM 0 HB3 GLU A 28 -5.033 -3.313 5.214 1.00 34.35 H new ATOM 0 HG2 GLU A 28 -2.497 -2.523 6.709 1.00 50.41 H new ATOM 0 HG3 GLU A 28 -3.930 -1.534 6.508 1.00 50.41 H new ATOM 496 N CYS A 29 -3.121 -5.651 3.075 1.00 71.23 N ATOM 497 CA CYS A 29 -3.482 -6.280 1.774 1.00 61.02 C ATOM 498 C CYS A 29 -3.758 -7.796 1.928 1.00 62.23 C ATOM 499 O CYS A 29 -4.742 -8.321 1.393 1.00 24.02 O ATOM 500 CB CYS A 29 -2.395 -6.028 0.704 1.00 22.11 C ATOM 501 SG CYS A 29 -2.322 -4.322 0.110 1.00 74.42 S ATOM 0 H CYS A 29 -2.157 -5.321 3.125 1.00 71.23 H new ATOM 0 HA CYS A 29 -4.404 -5.807 1.437 1.00 61.02 H new ATOM 0 HB2 CYS A 29 -1.424 -6.299 1.118 1.00 22.11 H new ATOM 0 HB3 CYS A 29 -2.575 -6.689 -0.144 1.00 22.11 H new ATOM 0 HG CYS A 29 -1.606 -3.608 0.927 1.00 74.42 H new ATOM 507 N GLN A 30 -2.891 -8.486 2.681 1.00 52.02 N ATOM 508 CA GLN A 30 -3.049 -9.934 2.958 1.00 61.11 C ATOM 509 C GLN A 30 -4.095 -10.198 4.072 1.00 33.23 C ATOM 510 O GLN A 30 -4.782 -11.224 4.056 1.00 2.51 O ATOM 511 CB GLN A 30 -1.687 -10.563 3.355 1.00 72.33 C ATOM 512 CG GLN A 30 -1.060 -9.982 4.639 1.00 44.23 C ATOM 513 CD GLN A 30 0.221 -10.690 5.091 1.00 52.20 C ATOM 514 OE1 GLN A 30 0.406 -11.882 4.867 1.00 74.12 O ATOM 515 NE2 GLN A 30 1.112 -9.965 5.735 1.00 34.44 N ATOM 0 H GLN A 30 -2.067 -8.069 3.114 1.00 52.02 H new ATOM 0 HA GLN A 30 -3.410 -10.401 2.041 1.00 61.11 H new ATOM 0 HB2 GLN A 30 -1.822 -11.637 3.486 1.00 72.33 H new ATOM 0 HB3 GLN A 30 -0.986 -10.428 2.531 1.00 72.33 H new ATOM 0 HG2 GLN A 30 -0.840 -8.927 4.477 1.00 44.23 H new ATOM 0 HG3 GLN A 30 -1.794 -10.035 5.444 1.00 44.23 H new ATOM 0 HE21 GLN A 30 0.935 -8.976 5.909 1.00 34.44 H new ATOM 0 HE22 GLN A 30 1.979 -10.393 6.060 1.00 34.44 H new ATOM 524 N LYS A 31 -4.193 -9.264 5.039 1.00 62.32 N ATOM 525 CA LYS A 31 -5.037 -9.427 6.245 1.00 5.42 C ATOM 526 C LYS A 31 -6.533 -9.118 5.963 1.00 75.34 C ATOM 527 O LYS A 31 -7.425 -9.747 6.548 1.00 74.02 O ATOM 528 CB LYS A 31 -4.471 -8.540 7.390 1.00 74.01 C ATOM 529 CG LYS A 31 -5.202 -8.656 8.753 1.00 54.41 C ATOM 530 CD LYS A 31 -4.383 -8.058 9.932 1.00 65.12 C ATOM 531 CE LYS A 31 -4.048 -6.565 9.760 1.00 42.13 C ATOM 532 NZ LYS A 31 -5.258 -5.705 9.818 1.00 14.33 N ATOM 0 H LYS A 31 -3.691 -8.376 5.008 1.00 62.32 H new ATOM 0 HA LYS A 31 -5.002 -10.472 6.553 1.00 5.42 H new ATOM 0 HB2 LYS A 31 -3.422 -8.795 7.538 1.00 74.01 H new ATOM 0 HB3 LYS A 31 -4.503 -7.499 7.068 1.00 74.01 H new ATOM 0 HG2 LYS A 31 -6.163 -8.145 8.689 1.00 54.41 H new ATOM 0 HG3 LYS A 31 -5.412 -9.706 8.959 1.00 54.41 H new ATOM 0 HD2 LYS A 31 -4.945 -8.191 10.857 1.00 65.12 H new ATOM 0 HD3 LYS A 31 -3.455 -8.619 10.039 1.00 65.12 H new ATOM 0 HE2 LYS A 31 -3.350 -6.259 10.540 1.00 42.13 H new ATOM 0 HE3 LYS A 31 -3.544 -6.416 8.805 1.00 42.13 H new ATOM 0 HZ1 LYS A 31 -5.328 -5.145 8.945 1.00 14.33 H new ATOM 0 HZ2 LYS A 31 -6.104 -6.302 9.915 1.00 14.33 H new ATOM 0 HZ3 LYS A 31 -5.190 -5.065 10.635 1.00 14.33 H new ATOM 546 N ARG A 32 -6.804 -8.162 5.052 1.00 63.20 N ATOM 547 CA ARG A 32 -8.187 -7.768 4.673 1.00 73.53 C ATOM 548 C ARG A 32 -8.607 -8.381 3.313 1.00 32.03 C ATOM 549 O ARG A 32 -9.592 -9.133 3.244 1.00 11.32 O ATOM 550 CB ARG A 32 -8.334 -6.222 4.659 1.00 2.23 C ATOM 551 CG ARG A 32 -8.131 -5.569 6.045 1.00 72.13 C ATOM 552 CD ARG A 32 -8.454 -4.067 6.064 1.00 55.20 C ATOM 553 NE ARG A 32 -8.410 -3.524 7.436 1.00 62.13 N ATOM 554 CZ ARG A 32 -9.379 -2.858 8.032 1.00 20.22 C ATOM 555 NH1 ARG A 32 -10.474 -2.548 7.412 1.00 31.53 N ATOM 556 NH2 ARG A 32 -9.226 -2.492 9.256 1.00 45.22 N ATOM 0 H ARG A 32 -6.080 -7.641 4.558 1.00 63.20 H new ATOM 0 HA ARG A 32 -8.862 -8.169 5.429 1.00 73.53 H new ATOM 0 HB2 ARG A 32 -7.611 -5.803 3.960 1.00 2.23 H new ATOM 0 HB3 ARG A 32 -9.325 -5.963 4.286 1.00 2.23 H new ATOM 0 HG2 ARG A 32 -8.761 -6.078 6.774 1.00 72.13 H new ATOM 0 HG3 ARG A 32 -7.098 -5.715 6.360 1.00 72.13 H new ATOM 0 HD2 ARG A 32 -7.741 -3.532 5.436 1.00 55.20 H new ATOM 0 HD3 ARG A 32 -9.443 -3.900 5.637 1.00 55.20 H new ATOM 0 HE ARG A 32 -7.555 -3.678 7.970 1.00 62.13 H new ATOM 0 HH11 ARG A 32 -10.603 -2.820 6.437 1.00 31.53 H new ATOM 0 HH12 ARG A 32 -11.207 -2.032 7.899 1.00 31.53 H new ATOM 0 HH21 ARG A 32 -8.364 -2.718 9.752 1.00 45.22 H new ATOM 0 HH22 ARG A 32 -9.967 -1.976 9.730 1.00 45.22 H new ATOM 570 N GLY A 33 -7.869 -8.060 2.232 1.00 51.23 N ATOM 571 CA GLY A 33 -8.193 -8.602 0.900 1.00 60.33 C ATOM 572 C GLY A 33 -7.524 -7.867 -0.271 1.00 32.44 C ATOM 573 O GLY A 33 -6.892 -6.827 -0.075 1.00 24.22 O ATOM 0 H GLY A 33 -7.059 -7.440 2.254 1.00 51.23 H new ATOM 0 HA2 GLY A 33 -7.899 -9.651 0.868 1.00 60.33 H new ATOM 0 HA3 GLY A 33 -9.274 -8.569 0.762 1.00 60.33 H new ATOM 577 N PRO A 34 -7.662 -8.392 -1.528 1.00 64.43 N ATOM 578 CA PRO A 34 -7.027 -7.804 -2.736 1.00 21.50 C ATOM 579 C PRO A 34 -7.880 -6.703 -3.432 1.00 53.40 C ATOM 580 O PRO A 34 -7.481 -6.178 -4.480 1.00 13.44 O ATOM 581 CB PRO A 34 -6.860 -9.054 -3.627 1.00 35.15 C ATOM 582 CG PRO A 34 -8.074 -9.890 -3.332 1.00 4.33 C ATOM 583 CD PRO A 34 -8.440 -9.622 -1.877 1.00 20.33 C ATOM 0 HA PRO A 34 -6.102 -7.273 -2.511 1.00 21.50 H new ATOM 0 HB2 PRO A 34 -6.810 -8.786 -4.682 1.00 35.15 H new ATOM 0 HB3 PRO A 34 -5.941 -9.591 -3.390 1.00 35.15 H new ATOM 0 HG2 PRO A 34 -8.898 -9.625 -3.995 1.00 4.33 H new ATOM 0 HG3 PRO A 34 -7.865 -10.948 -3.491 1.00 4.33 H new ATOM 0 HD2 PRO A 34 -9.512 -9.463 -1.758 1.00 20.33 H new ATOM 0 HD3 PRO A 34 -8.169 -10.461 -1.236 1.00 20.33 H new ATOM 591 N SER A 35 -9.048 -6.365 -2.834 1.00 13.01 N ATOM 592 CA SER A 35 -9.987 -5.339 -3.370 1.00 13.23 C ATOM 593 C SER A 35 -9.368 -3.922 -3.364 1.00 13.41 C ATOM 594 O SER A 35 -8.535 -3.606 -2.510 1.00 50.34 O ATOM 595 CB SER A 35 -11.302 -5.327 -2.543 1.00 43.12 C ATOM 596 OG SER A 35 -12.186 -4.283 -2.952 1.00 62.11 O ATOM 0 H SER A 35 -9.369 -6.794 -1.966 1.00 13.01 H new ATOM 0 HA SER A 35 -10.199 -5.611 -4.404 1.00 13.23 H new ATOM 0 HB2 SER A 35 -11.804 -6.289 -2.648 1.00 43.12 H new ATOM 0 HB3 SER A 35 -11.064 -5.206 -1.486 1.00 43.12 H new ATOM 0 HG SER A 35 -13.001 -4.312 -2.408 1.00 62.11 H new ATOM 602 N SER A 36 -9.809 -3.068 -4.311 1.00 3.14 N ATOM 603 CA SER A 36 -9.374 -1.647 -4.397 1.00 61.05 C ATOM 604 C SER A 36 -9.851 -0.822 -3.170 1.00 54.11 C ATOM 605 O SER A 36 -9.317 0.254 -2.887 1.00 64.04 O ATOM 606 CB SER A 36 -9.886 -0.997 -5.706 1.00 4.22 C ATOM 607 OG SER A 36 -11.308 -0.970 -5.758 1.00 20.25 O ATOM 0 H SER A 36 -10.473 -3.336 -5.037 1.00 3.14 H new ATOM 0 HA SER A 36 -8.284 -1.642 -4.400 1.00 61.05 H new ATOM 0 HB2 SER A 36 -9.499 0.019 -5.783 1.00 4.22 H new ATOM 0 HB3 SER A 36 -9.501 -1.551 -6.562 1.00 4.22 H new ATOM 0 HG SER A 36 -11.597 -0.552 -6.596 1.00 20.25 H new ATOM 613 N LYS A 37 -10.857 -1.347 -2.445 1.00 65.23 N ATOM 614 CA LYS A 37 -11.375 -0.741 -1.197 1.00 52.41 C ATOM 615 C LYS A 37 -10.448 -1.025 0.013 1.00 65.43 C ATOM 616 O LYS A 37 -10.557 -0.360 1.051 1.00 30.04 O ATOM 617 CB LYS A 37 -12.836 -1.210 -0.921 1.00 12.33 C ATOM 618 CG LYS A 37 -13.905 -0.573 -1.855 1.00 45.44 C ATOM 619 CD LYS A 37 -13.832 -1.058 -3.328 1.00 42.42 C ATOM 620 CE LYS A 37 -14.647 -0.171 -4.293 1.00 54.15 C ATOM 621 NZ LYS A 37 -16.083 -0.077 -3.917 1.00 0.45 N ATOM 0 H LYS A 37 -11.338 -2.208 -2.707 1.00 65.23 H new ATOM 0 HA LYS A 37 -11.388 0.340 -1.336 1.00 52.41 H new ATOM 0 HB2 LYS A 37 -12.882 -2.294 -1.024 1.00 12.33 H new ATOM 0 HB3 LYS A 37 -13.090 -0.977 0.113 1.00 12.33 H new ATOM 0 HG2 LYS A 37 -14.896 -0.796 -1.459 1.00 45.44 H new ATOM 0 HG3 LYS A 37 -13.790 0.511 -1.835 1.00 45.44 H new ATOM 0 HD2 LYS A 37 -12.790 -1.074 -3.649 1.00 42.42 H new ATOM 0 HD3 LYS A 37 -14.199 -2.083 -3.387 1.00 42.42 H new ATOM 0 HE2 LYS A 37 -14.215 0.830 -4.312 1.00 54.15 H new ATOM 0 HE3 LYS A 37 -14.566 -0.572 -5.303 1.00 54.15 H new ATOM 0 HZ1 LYS A 37 -16.588 0.502 -4.618 1.00 0.45 H new ATOM 0 HZ2 LYS A 37 -16.498 -1.030 -3.892 1.00 0.45 H new ATOM 0 HZ3 LYS A 37 -16.168 0.363 -2.978 1.00 0.45 H new ATOM 635 N THR A 38 -9.522 -1.996 -0.136 1.00 4.23 N ATOM 636 CA THR A 38 -8.434 -2.223 0.848 1.00 53.11 C ATOM 637 C THR A 38 -7.341 -1.156 0.637 1.00 72.14 C ATOM 638 O THR A 38 -6.786 -0.620 1.595 1.00 21.13 O ATOM 639 CB THR A 38 -7.803 -3.654 0.728 1.00 33.54 C ATOM 640 OG1 THR A 38 -8.822 -4.650 0.902 1.00 12.12 O ATOM 641 CG2 THR A 38 -6.682 -3.906 1.762 1.00 44.00 C ATOM 0 H THR A 38 -9.504 -2.638 -0.928 1.00 4.23 H new ATOM 0 HA THR A 38 -8.865 -2.146 1.846 1.00 53.11 H new ATOM 0 HB THR A 38 -7.359 -3.718 -0.266 1.00 33.54 H new ATOM 0 HG1 THR A 38 -8.460 -5.532 0.675 1.00 12.12 H new ATOM 0 HG21 THR A 38 -6.284 -4.912 1.630 1.00 44.00 H new ATOM 0 HG22 THR A 38 -5.883 -3.178 1.618 1.00 44.00 H new ATOM 0 HG23 THR A 38 -7.087 -3.805 2.769 1.00 44.00 H new ATOM 649 N PHE A 39 -7.072 -0.849 -0.647 1.00 33.34 N ATOM 650 CA PHE A 39 -6.185 0.261 -1.066 1.00 30.22 C ATOM 651 C PHE A 39 -6.779 1.638 -0.669 1.00 21.10 C ATOM 652 O PHE A 39 -6.041 2.594 -0.426 1.00 30.13 O ATOM 653 CB PHE A 39 -5.957 0.208 -2.600 1.00 33.21 C ATOM 654 CG PHE A 39 -5.193 -1.026 -3.089 1.00 25.04 C ATOM 655 CD1 PHE A 39 -5.855 -2.222 -3.370 1.00 12.15 C ATOM 656 CD2 PHE A 39 -3.813 -0.993 -3.260 1.00 34.55 C ATOM 657 CE1 PHE A 39 -5.165 -3.339 -3.810 1.00 75.13 C ATOM 658 CE2 PHE A 39 -3.125 -2.106 -3.695 1.00 12.12 C ATOM 659 CZ PHE A 39 -3.799 -3.279 -3.970 1.00 43.41 C ATOM 0 H PHE A 39 -7.466 -1.368 -1.432 1.00 33.34 H new ATOM 0 HA PHE A 39 -5.231 0.142 -0.552 1.00 30.22 H new ATOM 0 HB2 PHE A 39 -6.925 0.241 -3.099 1.00 33.21 H new ATOM 0 HB3 PHE A 39 -5.411 1.101 -2.904 1.00 33.21 H new ATOM 0 HD1 PHE A 39 -6.926 -2.277 -3.242 1.00 12.15 H new ATOM 0 HD2 PHE A 39 -3.272 -0.082 -3.049 1.00 34.55 H new ATOM 0 HE1 PHE A 39 -5.696 -4.254 -4.027 1.00 75.13 H new ATOM 0 HE2 PHE A 39 -2.053 -2.060 -3.821 1.00 12.12 H new ATOM 0 HZ PHE A 39 -3.256 -4.148 -4.310 1.00 43.41 H new ATOM 669 N ALA A 40 -8.125 1.722 -0.629 1.00 71.13 N ATOM 670 CA ALA A 40 -8.856 2.934 -0.184 1.00 34.11 C ATOM 671 C ALA A 40 -8.776 3.116 1.355 1.00 62.04 C ATOM 672 O ALA A 40 -8.706 4.242 1.858 1.00 32.12 O ATOM 673 CB ALA A 40 -10.314 2.869 -0.652 1.00 15.44 C ATOM 0 H ALA A 40 -8.738 0.954 -0.903 1.00 71.13 H new ATOM 0 HA ALA A 40 -8.379 3.803 -0.637 1.00 34.11 H new ATOM 0 HB1 ALA A 40 -10.843 3.763 -0.321 1.00 15.44 H new ATOM 0 HB2 ALA A 40 -10.345 2.812 -1.740 1.00 15.44 H new ATOM 0 HB3 ALA A 40 -10.793 1.986 -0.229 1.00 15.44 H new ATOM 679 N TYR A 41 -8.796 1.988 2.090 1.00 63.44 N ATOM 680 CA TYR A 41 -8.531 1.966 3.551 1.00 14.23 C ATOM 681 C TYR A 41 -7.065 2.386 3.847 1.00 3.12 C ATOM 682 O TYR A 41 -6.786 3.138 4.790 1.00 13.40 O ATOM 683 CB TYR A 41 -8.826 0.549 4.127 1.00 51.01 C ATOM 684 CG TYR A 41 -8.319 0.343 5.570 1.00 65.04 C ATOM 685 CD1 TYR A 41 -8.952 0.957 6.658 1.00 50.01 C ATOM 686 CD2 TYR A 41 -7.184 -0.427 5.831 1.00 1.43 C ATOM 687 CE1 TYR A 41 -8.462 0.811 7.944 1.00 62.31 C ATOM 688 CE2 TYR A 41 -6.706 -0.577 7.108 1.00 24.14 C ATOM 689 CZ TYR A 41 -7.339 0.041 8.159 1.00 62.33 C ATOM 690 OH TYR A 41 -6.830 -0.111 9.429 1.00 45.44 O ATOM 0 H TYR A 41 -8.995 1.069 1.696 1.00 63.44 H new ATOM 0 HA TYR A 41 -9.192 2.683 4.037 1.00 14.23 H new ATOM 0 HB2 TYR A 41 -9.902 0.374 4.102 1.00 51.01 H new ATOM 0 HB3 TYR A 41 -8.366 -0.198 3.480 1.00 51.01 H new ATOM 0 HD1 TYR A 41 -9.836 1.554 6.491 1.00 50.01 H new ATOM 0 HD2 TYR A 41 -6.673 -0.913 5.013 1.00 1.43 H new ATOM 0 HE1 TYR A 41 -8.956 1.297 8.773 1.00 62.31 H new ATOM 0 HE2 TYR A 41 -5.830 -1.182 7.288 1.00 24.14 H new ATOM 0 HH TYR A 41 -6.687 -1.063 9.612 1.00 45.44 H new ATOM 700 N LEU A 42 -6.142 1.866 3.026 1.00 42.21 N ATOM 701 CA LEU A 42 -4.711 2.210 3.078 1.00 32.22 C ATOM 702 C LEU A 42 -4.471 3.691 2.719 1.00 60.45 C ATOM 703 O LEU A 42 -3.574 4.317 3.265 1.00 21.32 O ATOM 704 CB LEU A 42 -3.913 1.272 2.141 1.00 2.44 C ATOM 705 CG LEU A 42 -3.707 -0.184 2.671 1.00 54.14 C ATOM 706 CD1 LEU A 42 -3.233 -1.147 1.558 1.00 33.04 C ATOM 707 CD2 LEU A 42 -2.721 -0.182 3.854 1.00 64.31 C ATOM 0 H LEU A 42 -6.369 1.187 2.299 1.00 42.21 H new ATOM 0 HA LEU A 42 -4.359 2.069 4.100 1.00 32.22 H new ATOM 0 HB2 LEU A 42 -4.426 1.222 1.181 1.00 2.44 H new ATOM 0 HB3 LEU A 42 -2.935 1.716 1.957 1.00 2.44 H new ATOM 0 HG LEU A 42 -4.673 -0.552 3.016 1.00 54.14 H new ATOM 0 HD11 LEU A 42 -3.103 -2.147 1.973 1.00 33.04 H new ATOM 0 HD12 LEU A 42 -3.977 -1.178 0.762 1.00 33.04 H new ATOM 0 HD13 LEU A 42 -2.284 -0.796 1.153 1.00 33.04 H new ATOM 0 HD21 LEU A 42 -2.585 -1.201 4.216 1.00 64.31 H new ATOM 0 HD22 LEU A 42 -1.761 0.219 3.527 1.00 64.31 H new ATOM 0 HD23 LEU A 42 -3.118 0.438 4.658 1.00 64.31 H new ATOM 719 N ALA A 43 -5.303 4.238 1.821 1.00 23.30 N ATOM 720 CA ALA A 43 -5.285 5.674 1.467 1.00 31.11 C ATOM 721 C ALA A 43 -5.701 6.560 2.666 1.00 61.44 C ATOM 722 O ALA A 43 -5.172 7.656 2.848 1.00 54.55 O ATOM 723 CB ALA A 43 -6.201 5.925 0.267 1.00 60.23 C ATOM 0 H ALA A 43 -6.009 3.702 1.317 1.00 23.30 H new ATOM 0 HA ALA A 43 -4.264 5.946 1.200 1.00 31.11 H new ATOM 0 HB1 ALA A 43 -6.183 6.984 0.011 1.00 60.23 H new ATOM 0 HB2 ALA A 43 -5.853 5.340 -0.585 1.00 60.23 H new ATOM 0 HB3 ALA A 43 -7.220 5.629 0.519 1.00 60.23 H new ATOM 729 N ALA A 44 -6.649 6.059 3.480 1.00 23.02 N ATOM 730 CA ALA A 44 -7.118 6.753 4.701 1.00 54.31 C ATOM 731 C ALA A 44 -6.004 6.861 5.774 1.00 13.24 C ATOM 732 O ALA A 44 -5.781 7.928 6.357 1.00 60.44 O ATOM 733 CB ALA A 44 -8.345 6.031 5.282 1.00 15.24 C ATOM 0 H ALA A 44 -7.112 5.165 3.313 1.00 23.02 H new ATOM 0 HA ALA A 44 -7.395 7.768 4.415 1.00 54.31 H new ATOM 0 HB1 ALA A 44 -8.681 6.550 6.180 1.00 15.24 H new ATOM 0 HB2 ALA A 44 -9.147 6.025 4.544 1.00 15.24 H new ATOM 0 HB3 ALA A 44 -8.078 5.005 5.535 1.00 15.24 H new ATOM 739 N LYS A 45 -5.294 5.738 6.006 1.00 1.52 N ATOM 740 CA LYS A 45 -4.274 5.628 7.085 1.00 72.21 C ATOM 741 C LYS A 45 -2.873 6.125 6.645 1.00 10.34 C ATOM 742 O LYS A 45 -2.040 6.480 7.485 1.00 1.11 O ATOM 743 CB LYS A 45 -4.231 4.167 7.602 1.00 64.31 C ATOM 744 CG LYS A 45 -3.668 3.111 6.622 1.00 54.31 C ATOM 745 CD LYS A 45 -3.953 1.658 7.087 1.00 41.33 C ATOM 746 CE LYS A 45 -3.475 1.371 8.526 1.00 3.54 C ATOM 747 NZ LYS A 45 -3.812 -0.005 8.986 1.00 22.45 N ATOM 0 H LYS A 45 -5.405 4.884 5.459 1.00 1.52 H new ATOM 0 HA LYS A 45 -4.571 6.289 7.899 1.00 72.21 H new ATOM 0 HB2 LYS A 45 -3.632 4.143 8.512 1.00 64.31 H new ATOM 0 HB3 LYS A 45 -5.243 3.872 7.879 1.00 64.31 H new ATOM 0 HG2 LYS A 45 -4.105 3.266 5.636 1.00 54.31 H new ATOM 0 HG3 LYS A 45 -2.592 3.252 6.520 1.00 54.31 H new ATOM 0 HD2 LYS A 45 -5.024 1.467 7.023 1.00 41.33 H new ATOM 0 HD3 LYS A 45 -3.464 0.963 6.404 1.00 41.33 H new ATOM 0 HE2 LYS A 45 -2.396 1.512 8.580 1.00 3.54 H new ATOM 0 HE3 LYS A 45 -3.925 2.096 9.204 1.00 3.54 H new ATOM 0 HZ1 LYS A 45 -3.590 -0.097 9.998 1.00 22.45 H new ATOM 0 HZ2 LYS A 45 -4.826 -0.183 8.836 1.00 22.45 H new ATOM 0 HZ3 LYS A 45 -3.256 -0.698 8.446 1.00 22.45 H new ATOM 761 N LEU A 46 -2.613 6.127 5.324 1.00 51.32 N ATOM 762 CA LEU A 46 -1.392 6.745 4.733 1.00 21.31 C ATOM 763 C LEU A 46 -1.632 8.232 4.359 1.00 14.41 C ATOM 764 O LEU A 46 -0.671 8.938 4.023 1.00 74.32 O ATOM 765 CB LEU A 46 -0.904 5.952 3.482 1.00 43.55 C ATOM 766 CG LEU A 46 -0.366 4.497 3.741 1.00 51.23 C ATOM 767 CD1 LEU A 46 0.022 3.797 2.419 1.00 15.10 C ATOM 768 CD2 LEU A 46 0.829 4.508 4.722 1.00 71.35 C ATOM 0 H LEU A 46 -3.234 5.705 4.633 1.00 51.32 H new ATOM 0 HA LEU A 46 -0.614 6.704 5.495 1.00 21.31 H new ATOM 0 HB2 LEU A 46 -1.730 5.889 2.774 1.00 43.55 H new ATOM 0 HB3 LEU A 46 -0.114 6.527 3.000 1.00 43.55 H new ATOM 0 HG LEU A 46 -1.175 3.928 4.199 1.00 51.23 H new ATOM 0 HD11 LEU A 46 0.390 2.794 2.633 1.00 15.10 H new ATOM 0 HD12 LEU A 46 -0.852 3.732 1.771 1.00 15.10 H new ATOM 0 HD13 LEU A 46 0.802 4.371 1.919 1.00 15.10 H new ATOM 0 HD21 LEU A 46 1.179 3.488 4.881 1.00 71.35 H new ATOM 0 HD22 LEU A 46 1.637 5.108 4.304 1.00 71.35 H new ATOM 0 HD23 LEU A 46 0.515 4.936 5.674 1.00 71.35 H new ATOM 780 N ASP A 47 -2.917 8.681 4.400 1.00 41.30 N ATOM 781 CA ASP A 47 -3.322 10.090 4.136 1.00 61.43 C ATOM 782 C ASP A 47 -3.021 10.507 2.656 1.00 43.44 C ATOM 783 O ASP A 47 -2.663 11.649 2.362 1.00 12.51 O ATOM 784 CB ASP A 47 -2.658 11.029 5.196 1.00 43.11 C ATOM 785 CG ASP A 47 -3.189 12.476 5.193 1.00 44.13 C ATOM 786 OD1 ASP A 47 -4.412 12.663 5.390 1.00 4.03 O ATOM 787 OD2 ASP A 47 -2.394 13.427 4.993 1.00 3.13 O ATOM 0 H ASP A 47 -3.705 8.071 4.618 1.00 41.30 H new ATOM 0 HA ASP A 47 -4.402 10.186 4.245 1.00 61.43 H new ATOM 0 HB2 ASP A 47 -2.811 10.602 6.187 1.00 43.11 H new ATOM 0 HB3 ASP A 47 -1.582 11.050 5.020 1.00 43.11 H new ATOM 792 N LYS A 48 -3.207 9.550 1.718 1.00 43.54 N ATOM 793 CA LYS A 48 -2.895 9.729 0.270 1.00 32.52 C ATOM 794 C LYS A 48 -4.054 9.228 -0.643 1.00 63.04 C ATOM 795 O LYS A 48 -5.158 8.979 -0.168 1.00 21.11 O ATOM 796 CB LYS A 48 -1.565 8.987 -0.075 1.00 13.22 C ATOM 797 CG LYS A 48 -0.304 9.513 0.662 1.00 4.23 C ATOM 798 CD LYS A 48 0.009 11.004 0.374 1.00 64.31 C ATOM 799 CE LYS A 48 0.356 11.285 -1.097 1.00 14.24 C ATOM 800 NZ LYS A 48 0.521 12.742 -1.365 1.00 71.51 N ATOM 0 H LYS A 48 -3.579 8.626 1.939 1.00 43.54 H new ATOM 0 HA LYS A 48 -2.777 10.796 0.080 1.00 32.52 H new ATOM 0 HB2 LYS A 48 -1.687 7.929 0.157 1.00 13.22 H new ATOM 0 HB3 LYS A 48 -1.395 9.060 -1.149 1.00 13.22 H new ATOM 0 HG2 LYS A 48 -0.439 9.380 1.735 1.00 4.23 H new ATOM 0 HG3 LYS A 48 0.555 8.908 0.372 1.00 4.23 H new ATOM 0 HD2 LYS A 48 -0.852 11.609 0.658 1.00 64.31 H new ATOM 0 HD3 LYS A 48 0.842 11.320 1.002 1.00 64.31 H new ATOM 0 HE2 LYS A 48 1.276 10.762 -1.358 1.00 14.24 H new ATOM 0 HE3 LYS A 48 -0.431 10.886 -1.737 1.00 14.24 H new ATOM 0 HZ1 LYS A 48 0.754 12.886 -2.368 1.00 71.51 H new ATOM 0 HZ2 LYS A 48 -0.365 13.239 -1.141 1.00 71.51 H new ATOM 0 HZ3 LYS A 48 1.289 13.119 -0.773 1.00 71.51 H new ATOM 814 N ASN A 49 -3.790 9.121 -1.974 1.00 43.34 N ATOM 815 CA ASN A 49 -4.763 8.569 -2.961 1.00 71.53 C ATOM 816 C ASN A 49 -4.665 7.014 -3.046 1.00 72.43 C ATOM 817 O ASN A 49 -3.557 6.471 -2.941 1.00 50.12 O ATOM 818 CB ASN A 49 -4.500 9.191 -4.360 1.00 71.53 C ATOM 819 CG ASN A 49 -4.770 10.701 -4.405 1.00 35.05 C ATOM 820 OD1 ASN A 49 -5.883 11.139 -4.672 1.00 23.42 O ATOM 821 ND2 ASN A 49 -3.754 11.510 -4.157 1.00 22.43 N ATOM 0 H ASN A 49 -2.906 9.412 -2.391 1.00 43.34 H new ATOM 0 HA ASN A 49 -5.768 8.826 -2.627 1.00 71.53 H new ATOM 0 HB2 ASN A 49 -3.465 9.004 -4.646 1.00 71.53 H new ATOM 0 HB3 ASN A 49 -5.130 8.693 -5.097 1.00 71.53 H new ATOM 0 HD21 ASN A 49 -3.888 12.521 -4.186 1.00 22.43 H new ATOM 0 HD22 ASN A 49 -2.836 11.123 -3.937 1.00 22.43 H new ATOM 828 N PRO A 50 -5.819 6.275 -3.264 1.00 34.31 N ATOM 829 CA PRO A 50 -5.816 4.783 -3.405 1.00 23.11 C ATOM 830 C PRO A 50 -4.974 4.293 -4.616 1.00 72.32 C ATOM 831 O PRO A 50 -4.388 3.203 -4.585 1.00 20.32 O ATOM 832 CB PRO A 50 -7.322 4.427 -3.592 1.00 2.03 C ATOM 833 CG PRO A 50 -8.074 5.617 -3.069 1.00 21.21 C ATOM 834 CD PRO A 50 -7.205 6.817 -3.376 1.00 0.04 C ATOM 0 HA PRO A 50 -5.359 4.299 -2.542 1.00 23.11 H new ATOM 0 HB2 PRO A 50 -7.556 4.243 -4.640 1.00 2.03 H new ATOM 0 HB3 PRO A 50 -7.584 3.523 -3.043 1.00 2.03 H new ATOM 0 HG2 PRO A 50 -9.049 5.706 -3.549 1.00 21.21 H new ATOM 0 HG3 PRO A 50 -8.253 5.527 -1.998 1.00 21.21 H new ATOM 0 HD2 PRO A 50 -7.403 7.213 -4.372 1.00 0.04 H new ATOM 0 HD3 PRO A 50 -7.377 7.630 -2.670 1.00 0.04 H new ATOM 842 N ASN A 51 -4.932 5.133 -5.670 1.00 44.21 N ATOM 843 CA ASN A 51 -4.143 4.884 -6.898 1.00 71.20 C ATOM 844 C ASN A 51 -2.626 4.900 -6.591 1.00 22.34 C ATOM 845 O ASN A 51 -1.856 4.121 -7.152 1.00 10.42 O ATOM 846 CB ASN A 51 -4.466 5.961 -7.975 1.00 22.43 C ATOM 847 CG ASN A 51 -5.953 6.077 -8.332 1.00 65.20 C ATOM 848 OD1 ASN A 51 -6.832 5.848 -7.509 1.00 41.24 O ATOM 849 ND2 ASN A 51 -6.250 6.458 -9.560 1.00 52.53 N ATOM 0 H ASN A 51 -5.449 6.012 -5.695 1.00 44.21 H new ATOM 0 HA ASN A 51 -4.414 3.899 -7.278 1.00 71.20 H new ATOM 0 HB2 ASN A 51 -4.114 6.929 -7.619 1.00 22.43 H new ATOM 0 HB3 ASN A 51 -3.905 5.731 -8.881 1.00 22.43 H new ATOM 0 HD21 ASN A 51 -7.225 6.567 -9.838 1.00 52.53 H new ATOM 0 HD22 ASN A 51 -5.504 6.644 -10.231 1.00 52.53 H new ATOM 856 N GLN A 52 -2.225 5.803 -5.678 1.00 25.54 N ATOM 857 CA GLN A 52 -0.821 5.955 -5.243 1.00 41.11 C ATOM 858 C GLN A 52 -0.381 4.824 -4.283 1.00 25.02 C ATOM 859 O GLN A 52 0.800 4.444 -4.256 1.00 30.11 O ATOM 860 CB GLN A 52 -0.603 7.350 -4.599 1.00 71.00 C ATOM 861 CG GLN A 52 -0.676 8.530 -5.592 1.00 32.35 C ATOM 862 CD GLN A 52 0.313 8.411 -6.760 1.00 64.51 C ATOM 863 OE1 GLN A 52 1.373 7.796 -6.653 1.00 32.13 O ATOM 864 NE2 GLN A 52 0.000 9.034 -7.873 1.00 64.52 N ATOM 0 H GLN A 52 -2.866 6.450 -5.219 1.00 25.54 H new ATOM 0 HA GLN A 52 -0.192 5.877 -6.130 1.00 41.11 H new ATOM 0 HB2 GLN A 52 -1.352 7.499 -3.821 1.00 71.00 H new ATOM 0 HB3 GLN A 52 0.371 7.363 -4.110 1.00 71.00 H new ATOM 0 HG2 GLN A 52 -1.689 8.598 -5.990 1.00 32.35 H new ATOM 0 HG3 GLN A 52 -0.482 9.459 -5.055 1.00 32.35 H new ATOM 0 HE21 GLN A 52 -0.883 9.539 -7.944 1.00 64.52 H new ATOM 0 HE22 GLN A 52 0.640 9.013 -8.667 1.00 64.52 H new ATOM 873 N VAL A 53 -1.334 4.307 -3.492 1.00 3.42 N ATOM 874 CA VAL A 53 -1.128 3.087 -2.680 1.00 54.33 C ATOM 875 C VAL A 53 -0.867 1.865 -3.601 1.00 63.34 C ATOM 876 O VAL A 53 -0.004 1.024 -3.314 1.00 63.41 O ATOM 877 CB VAL A 53 -2.370 2.805 -1.754 1.00 63.44 C ATOM 878 CG1 VAL A 53 -2.207 1.479 -0.980 1.00 42.45 C ATOM 879 CG2 VAL A 53 -2.615 3.986 -0.780 1.00 53.43 C ATOM 0 H VAL A 53 -2.264 4.715 -3.394 1.00 3.42 H new ATOM 0 HA VAL A 53 -0.257 3.250 -2.045 1.00 54.33 H new ATOM 0 HB VAL A 53 -3.245 2.708 -2.397 1.00 63.44 H new ATOM 0 HG11 VAL A 53 -3.082 1.315 -0.351 1.00 42.45 H new ATOM 0 HG12 VAL A 53 -2.109 0.655 -1.687 1.00 42.45 H new ATOM 0 HG13 VAL A 53 -1.315 1.530 -0.355 1.00 42.45 H new ATOM 0 HG21 VAL A 53 -3.478 3.766 -0.152 1.00 53.43 H new ATOM 0 HG22 VAL A 53 -1.736 4.128 -0.152 1.00 53.43 H new ATOM 0 HG23 VAL A 53 -2.804 4.895 -1.351 1.00 53.43 H new ATOM 889 N SER A 54 -1.619 1.801 -4.719 1.00 11.14 N ATOM 890 CA SER A 54 -1.471 0.737 -5.743 1.00 1.51 C ATOM 891 C SER A 54 -0.074 0.765 -6.402 1.00 44.14 C ATOM 892 O SER A 54 0.509 -0.294 -6.651 1.00 33.24 O ATOM 893 CB SER A 54 -2.561 0.855 -6.831 1.00 52.44 C ATOM 894 OG SER A 54 -2.449 -0.191 -7.789 1.00 42.43 O ATOM 0 H SER A 54 -2.345 2.482 -4.940 1.00 11.14 H new ATOM 0 HA SER A 54 -1.587 -0.215 -5.225 1.00 1.51 H new ATOM 0 HB2 SER A 54 -3.547 0.822 -6.367 1.00 52.44 H new ATOM 0 HB3 SER A 54 -2.476 1.820 -7.331 1.00 52.44 H new ATOM 0 HG SER A 54 -3.152 -0.092 -8.465 1.00 42.43 H new ATOM 900 N GLU A 55 0.454 1.984 -6.667 1.00 22.10 N ATOM 901 CA GLU A 55 1.840 2.175 -7.183 1.00 70.14 C ATOM 902 C GLU A 55 2.865 1.459 -6.273 1.00 20.21 C ATOM 903 O GLU A 55 3.634 0.609 -6.721 1.00 52.42 O ATOM 904 CB GLU A 55 2.202 3.689 -7.253 1.00 72.31 C ATOM 905 CG GLU A 55 1.266 4.555 -8.113 1.00 40.01 C ATOM 906 CD GLU A 55 1.274 4.192 -9.607 1.00 52.21 C ATOM 907 OE1 GLU A 55 2.192 4.640 -10.330 1.00 3.33 O ATOM 908 OE2 GLU A 55 0.362 3.466 -10.068 1.00 60.12 O ATOM 0 H GLU A 55 -0.058 2.856 -6.533 1.00 22.10 H new ATOM 0 HA GLU A 55 1.879 1.747 -8.185 1.00 70.14 H new ATOM 0 HB2 GLU A 55 2.210 4.090 -6.239 1.00 72.31 H new ATOM 0 HB3 GLU A 55 3.216 3.785 -7.642 1.00 72.31 H new ATOM 0 HG2 GLU A 55 0.249 4.461 -7.732 1.00 40.01 H new ATOM 0 HG3 GLU A 55 1.552 5.601 -8.002 1.00 40.01 H new ATOM 915 N ARG A 56 2.789 1.791 -4.977 1.00 55.02 N ATOM 916 CA ARG A 56 3.680 1.256 -3.925 1.00 13.10 C ATOM 917 C ARG A 56 3.579 -0.277 -3.774 1.00 52.33 C ATOM 918 O ARG A 56 4.597 -0.947 -3.623 1.00 54.30 O ATOM 919 CB ARG A 56 3.344 1.972 -2.594 1.00 72.50 C ATOM 920 CG ARG A 56 3.689 3.468 -2.607 1.00 53.42 C ATOM 921 CD ARG A 56 5.208 3.727 -2.620 1.00 60.41 C ATOM 922 NE ARG A 56 5.790 3.621 -1.270 1.00 4.53 N ATOM 923 CZ ARG A 56 6.582 2.673 -0.842 1.00 24.35 C ATOM 924 NH1 ARG A 56 6.828 1.615 -1.552 1.00 31.32 N ATOM 925 NH2 ARG A 56 7.096 2.774 0.319 1.00 54.03 N ATOM 0 H ARG A 56 2.097 2.449 -4.619 1.00 55.02 H new ATOM 0 HA ARG A 56 4.713 1.453 -4.212 1.00 13.10 H new ATOM 0 HB2 ARG A 56 2.281 1.853 -2.383 1.00 72.50 H new ATOM 0 HB3 ARG A 56 3.886 1.488 -1.782 1.00 72.50 H new ATOM 0 HG2 ARG A 56 3.238 3.933 -3.483 1.00 53.42 H new ATOM 0 HG3 ARG A 56 3.250 3.946 -1.731 1.00 53.42 H new ATOM 0 HD2 ARG A 56 5.694 3.011 -3.283 1.00 60.41 H new ATOM 0 HD3 ARG A 56 5.405 4.720 -3.024 1.00 60.41 H new ATOM 0 HE ARG A 56 5.552 4.358 -0.606 1.00 4.53 H new ATOM 0 HH11 ARG A 56 6.399 1.506 -2.471 1.00 31.32 H new ATOM 0 HH12 ARG A 56 7.451 0.892 -1.191 1.00 31.32 H new ATOM 0 HH21 ARG A 56 6.888 3.586 0.900 1.00 54.03 H new ATOM 0 HH22 ARG A 56 7.716 2.043 0.668 1.00 54.03 H new ATOM 939 N PHE A 57 2.348 -0.800 -3.832 1.00 3.02 N ATOM 940 CA PHE A 57 2.061 -2.255 -3.786 1.00 31.45 C ATOM 941 C PHE A 57 2.773 -3.036 -4.924 1.00 42.14 C ATOM 942 O PHE A 57 3.436 -4.055 -4.689 1.00 13.42 O ATOM 943 CB PHE A 57 0.525 -2.473 -3.871 1.00 21.31 C ATOM 944 CG PHE A 57 0.087 -3.920 -4.141 1.00 73.54 C ATOM 945 CD1 PHE A 57 0.291 -4.916 -3.192 1.00 33.32 C ATOM 946 CD2 PHE A 57 -0.516 -4.282 -5.348 1.00 1.42 C ATOM 947 CE1 PHE A 57 -0.080 -6.223 -3.441 1.00 4.21 C ATOM 948 CE2 PHE A 57 -0.888 -5.588 -5.595 1.00 72.40 C ATOM 949 CZ PHE A 57 -0.674 -6.558 -4.640 1.00 42.01 C ATOM 0 H PHE A 57 1.509 -0.226 -3.913 1.00 3.02 H new ATOM 0 HA PHE A 57 2.448 -2.643 -2.844 1.00 31.45 H new ATOM 0 HB2 PHE A 57 0.074 -2.142 -2.935 1.00 21.31 H new ATOM 0 HB3 PHE A 57 0.126 -1.836 -4.660 1.00 21.31 H new ATOM 0 HD1 PHE A 57 0.746 -4.664 -2.246 1.00 33.32 H new ATOM 0 HD2 PHE A 57 -0.694 -3.528 -6.100 1.00 1.42 H new ATOM 0 HE1 PHE A 57 0.095 -6.984 -2.695 1.00 4.21 H new ATOM 0 HE2 PHE A 57 -1.347 -5.850 -6.537 1.00 72.40 H new ATOM 0 HZ PHE A 57 -0.971 -7.579 -4.830 1.00 42.01 H new ATOM 959 N GLN A 58 2.597 -2.556 -6.154 1.00 34.13 N ATOM 960 CA GLN A 58 3.128 -3.217 -7.366 1.00 10.23 C ATOM 961 C GLN A 58 4.664 -3.019 -7.504 1.00 35.10 C ATOM 962 O GLN A 58 5.358 -3.835 -8.130 1.00 12.14 O ATOM 963 CB GLN A 58 2.338 -2.711 -8.597 1.00 32.04 C ATOM 964 CG GLN A 58 0.809 -2.911 -8.458 1.00 34.25 C ATOM 965 CD GLN A 58 0.010 -2.463 -9.687 1.00 23.32 C ATOM 966 OE1 GLN A 58 -0.409 -1.312 -9.786 1.00 74.12 O ATOM 967 NE2 GLN A 58 -0.210 -3.363 -10.629 1.00 2.35 N ATOM 0 H GLN A 58 2.083 -1.697 -6.349 1.00 34.13 H new ATOM 0 HA GLN A 58 2.986 -4.295 -7.289 1.00 10.23 H new ATOM 0 HB2 GLN A 58 2.548 -1.652 -8.747 1.00 32.04 H new ATOM 0 HB3 GLN A 58 2.688 -3.234 -9.487 1.00 32.04 H new ATOM 0 HG2 GLN A 58 0.606 -3.965 -8.269 1.00 34.25 H new ATOM 0 HG3 GLN A 58 0.458 -2.358 -7.587 1.00 34.25 H new ATOM 0 HE21 GLN A 58 0.149 -4.312 -10.522 1.00 2.35 H new ATOM 0 HE22 GLN A 58 -0.739 -3.109 -11.463 1.00 2.35 H new ATOM 976 N GLN A 59 5.183 -1.935 -6.894 1.00 75.44 N ATOM 977 CA GLN A 59 6.641 -1.711 -6.744 1.00 51.35 C ATOM 978 C GLN A 59 7.223 -2.621 -5.635 1.00 21.10 C ATOM 979 O GLN A 59 8.376 -3.006 -5.704 1.00 42.30 O ATOM 980 CB GLN A 59 6.951 -0.215 -6.444 1.00 70.21 C ATOM 981 CG GLN A 59 6.655 0.758 -7.606 1.00 41.41 C ATOM 982 CD GLN A 59 7.506 0.502 -8.854 1.00 12.33 C ATOM 983 OE1 GLN A 59 7.136 -0.271 -9.733 1.00 25.45 O ATOM 984 NE2 GLN A 59 8.656 1.147 -8.942 1.00 51.43 N ATOM 0 H GLN A 59 4.610 -1.192 -6.493 1.00 75.44 H new ATOM 0 HA GLN A 59 7.119 -1.971 -7.689 1.00 51.35 H new ATOM 0 HB2 GLN A 59 6.370 0.094 -5.575 1.00 70.21 H new ATOM 0 HB3 GLN A 59 8.003 -0.125 -6.173 1.00 70.21 H new ATOM 0 HG2 GLN A 59 5.601 0.681 -7.873 1.00 41.41 H new ATOM 0 HG3 GLN A 59 6.824 1.779 -7.265 1.00 41.41 H new ATOM 0 HE21 GLN A 59 8.942 1.784 -8.198 1.00 51.43 H new ATOM 0 HE22 GLN A 59 9.258 1.008 -9.753 1.00 51.43 H new ATOM 993 N LEU A 60 6.397 -2.963 -4.630 1.00 14.21 N ATOM 994 CA LEU A 60 6.767 -3.902 -3.537 1.00 2.33 C ATOM 995 C LEU A 60 6.988 -5.334 -4.060 1.00 4.22 C ATOM 996 O LEU A 60 7.918 -6.019 -3.635 1.00 31.21 O ATOM 997 CB LEU A 60 5.666 -3.887 -2.432 1.00 22.30 C ATOM 998 CG LEU A 60 5.880 -2.852 -1.295 1.00 21.54 C ATOM 999 CD1 LEU A 60 4.590 -2.624 -0.474 1.00 22.51 C ATOM 1000 CD2 LEU A 60 7.060 -3.305 -0.404 1.00 62.32 C ATOM 0 H LEU A 60 5.448 -2.598 -4.546 1.00 14.21 H new ATOM 0 HA LEU A 60 7.712 -3.565 -3.111 1.00 2.33 H new ATOM 0 HB2 LEU A 60 4.704 -3.689 -2.904 1.00 22.30 H new ATOM 0 HB3 LEU A 60 5.606 -4.881 -1.989 1.00 22.30 H new ATOM 0 HG LEU A 60 6.128 -1.888 -1.740 1.00 21.54 H new ATOM 0 HD11 LEU A 60 4.783 -1.893 0.311 1.00 22.51 H new ATOM 0 HD12 LEU A 60 3.802 -2.253 -1.130 1.00 22.51 H new ATOM 0 HD13 LEU A 60 4.274 -3.565 -0.024 1.00 22.51 H new ATOM 0 HD21 LEU A 60 7.212 -2.579 0.395 1.00 62.32 H new ATOM 0 HD22 LEU A 60 6.836 -4.280 0.029 1.00 62.32 H new ATOM 0 HD23 LEU A 60 7.965 -3.375 -1.007 1.00 62.32 H new ATOM 1012 N MET A 61 6.112 -5.778 -4.973 1.00 32.22 N ATOM 1013 CA MET A 61 6.237 -7.099 -5.637 1.00 71.03 C ATOM 1014 C MET A 61 7.454 -7.133 -6.603 1.00 4.35 C ATOM 1015 O MET A 61 8.043 -8.193 -6.856 1.00 34.54 O ATOM 1016 CB MET A 61 4.913 -7.454 -6.360 1.00 62.31 C ATOM 1017 CG MET A 61 3.720 -7.558 -5.411 1.00 70.42 C ATOM 1018 SD MET A 61 4.011 -8.787 -4.124 1.00 25.24 S ATOM 1019 CE MET A 61 2.509 -8.652 -3.172 1.00 54.23 C ATOM 0 H MET A 61 5.299 -5.241 -5.276 1.00 32.22 H new ATOM 0 HA MET A 61 6.422 -7.858 -4.877 1.00 71.03 H new ATOM 0 HB2 MET A 61 4.704 -6.696 -7.115 1.00 62.31 H new ATOM 0 HB3 MET A 61 5.036 -8.401 -6.885 1.00 62.31 H new ATOM 0 HG2 MET A 61 3.531 -6.587 -4.953 1.00 70.42 H new ATOM 0 HG3 MET A 61 2.826 -7.824 -5.975 1.00 70.42 H new ATOM 0 HE1 MET A 61 2.542 -9.354 -2.338 1.00 54.23 H new ATOM 0 HE2 MET A 61 2.412 -7.637 -2.788 1.00 54.23 H new ATOM 0 HE3 MET A 61 1.654 -8.883 -3.807 1.00 54.23 H new