USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 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 41 TYR OH : rot 30:sc= 0.477 USER MOD Set 1.2: A 45 LYS NZ :NH3+ -177:sc= 0.474 (180deg=-0.0951) USER MOD Single : A 18 THR OG1 : rot -57:sc= 0.171 USER MOD Single : A 20 ASN :FLIP amide:sc=-0.00844 F(o=-0.95,f=-0.0084) USER MOD Single : A 29 CYS SG : rot -18:sc= -1.48! USER MOD Single : A 30 GLN : amide:sc= 0.202 X(o=0.2,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 144:sc= 0.53 (180deg=0.0546) USER MOD Single : A 35 SER OG : rot 160:sc= -0.555 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 -10:sc= -0.329 USER MOD Single : A 48 LYS NZ :NH3+ -133:sc= 1.12 (180deg=-0.13) USER MOD Single : A 49 ASN : amide:sc=-0.00201 X(o=-0.002,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0642 X(o=-0.064,f=-0.016) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 SER OG : rot 74:sc= 0.729 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 59 GLN : amide:sc= 0.0912 K(o=0.091,f=-1.5) USER MOD Single : A 61 MET CE :methyl -124:sc= -0.143 (180deg=-1.61!) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.066 8.348 -0.308 1.00 2.42 N ATOM 285 CA TRP A 17 6.660 7.257 0.603 1.00 4.54 C ATOM 286 C TRP A 17 7.786 6.972 1.612 1.00 62.42 C ATOM 287 O TRP A 17 8.961 6.883 1.227 1.00 63.14 O ATOM 288 CB TRP A 17 6.368 5.987 -0.228 1.00 15.21 C ATOM 289 CG TRP A 17 5.070 6.062 -0.978 1.00 64.13 C ATOM 290 CD1 TRP A 17 4.841 6.519 -2.238 1.00 51.52 C ATOM 291 CD2 TRP A 17 3.806 5.682 -0.461 1.00 71.25 C ATOM 292 NE1 TRP A 17 3.506 6.392 -2.546 1.00 43.15 N ATOM 293 CE2 TRP A 17 2.850 5.884 -1.458 1.00 25.23 C ATOM 294 CE3 TRP A 17 3.415 5.171 0.755 1.00 15.21 C ATOM 295 CZ2 TRP A 17 1.507 5.594 -1.259 1.00 60.43 C ATOM 296 CZ3 TRP A 17 2.100 4.883 0.961 1.00 23.11 C ATOM 297 CH2 TRP A 17 1.148 5.089 -0.041 1.00 43.05 C ATOM 0 HA TRP A 17 5.764 7.552 1.149 1.00 4.54 H new ATOM 0 HB2 TRP A 17 7.181 5.828 -0.936 1.00 15.21 H new ATOM 0 HB3 TRP A 17 6.349 5.122 0.435 1.00 15.21 H new ATOM 0 HD1 TRP A 17 5.595 6.922 -2.899 1.00 51.52 H new ATOM 0 HE1 TRP A 17 3.076 6.636 -3.438 1.00 43.15 H new ATOM 0 HE3 TRP A 17 4.141 5.001 1.536 1.00 15.21 H new ATOM 0 HZ2 TRP A 17 0.775 5.761 -2.036 1.00 60.43 H new ATOM 0 HZ3 TRP A 17 1.787 4.488 1.916 1.00 23.11 H new ATOM 0 HH2 TRP A 17 0.113 4.846 0.150 1.00 43.05 H new ATOM 308 N THR A 18 7.432 6.828 2.900 1.00 52.22 N ATOM 309 CA THR A 18 8.414 6.466 3.955 1.00 4.41 C ATOM 310 C THR A 18 8.327 4.953 4.234 1.00 24.23 C ATOM 311 O THR A 18 7.273 4.341 4.003 1.00 52.21 O ATOM 312 CB THR A 18 8.199 7.262 5.289 1.00 41.45 C ATOM 313 OG1 THR A 18 7.018 6.811 5.977 1.00 25.52 O ATOM 314 CG2 THR A 18 8.100 8.778 5.042 1.00 11.13 C ATOM 0 H THR A 18 6.479 6.954 3.242 1.00 52.22 H new ATOM 0 HA THR A 18 9.403 6.733 3.583 1.00 4.41 H new ATOM 0 HB THR A 18 9.073 7.070 5.912 1.00 41.45 H new ATOM 0 HG1 THR A 18 6.241 6.902 5.387 1.00 25.52 H new ATOM 0 HG21 THR A 18 7.951 9.292 5.991 1.00 11.13 H new ATOM 0 HG22 THR A 18 9.021 9.132 4.578 1.00 11.13 H new ATOM 0 HG23 THR A 18 7.258 8.985 4.382 1.00 11.13 H new ATOM 322 N ARG A 19 9.422 4.369 4.771 1.00 22.25 N ATOM 323 CA ARG A 19 9.549 2.903 4.975 1.00 70.13 C ATOM 324 C ARG A 19 8.451 2.301 5.873 1.00 44.11 C ATOM 325 O ARG A 19 8.219 1.090 5.837 1.00 73.44 O ATOM 326 CB ARG A 19 10.945 2.543 5.548 1.00 33.12 C ATOM 327 CG ARG A 19 11.280 3.166 6.928 1.00 40.22 C ATOM 328 CD ARG A 19 12.656 2.714 7.459 1.00 11.21 C ATOM 329 NE ARG A 19 12.786 1.245 7.487 1.00 52.02 N ATOM 330 CZ ARG A 19 12.546 0.456 8.518 1.00 24.55 C ATOM 331 NH1 ARG A 19 12.149 0.926 9.659 1.00 23.41 N ATOM 332 NH2 ARG A 19 12.723 -0.818 8.393 1.00 21.23 N ATOM 0 H ARG A 19 10.241 4.896 5.075 1.00 22.25 H new ATOM 0 HA ARG A 19 9.425 2.461 3.986 1.00 70.13 H new ATOM 0 HB2 ARG A 19 11.016 1.459 5.631 1.00 33.12 H new ATOM 0 HB3 ARG A 19 11.705 2.858 4.832 1.00 33.12 H new ATOM 0 HG2 ARG A 19 11.264 4.253 6.846 1.00 40.22 H new ATOM 0 HG3 ARG A 19 10.508 2.889 7.646 1.00 40.22 H new ATOM 0 HD2 ARG A 19 13.442 3.135 6.832 1.00 11.21 H new ATOM 0 HD3 ARG A 19 12.804 3.110 8.464 1.00 11.21 H new ATOM 0 HE ARG A 19 13.092 0.794 6.625 1.00 52.02 H new ATOM 0 HH11 ARG A 19 12.014 1.930 9.778 1.00 23.41 H new ATOM 0 HH12 ARG A 19 11.971 0.292 10.438 1.00 23.41 H new ATOM 0 HH21 ARG A 19 13.045 -1.204 7.505 1.00 21.23 H new ATOM 0 HH22 ARG A 19 12.541 -1.438 9.182 1.00 21.23 H new ATOM 346 N ASN A 20 7.812 3.146 6.692 1.00 73.13 N ATOM 347 CA ASN A 20 6.696 2.730 7.550 1.00 54.12 C ATOM 348 C ASN A 20 5.414 2.520 6.705 1.00 15.42 C ATOM 349 O ASN A 20 4.762 1.480 6.810 1.00 13.40 O ATOM 350 CB ASN A 20 6.443 3.783 8.666 1.00 24.44 C ATOM 351 CG ASN A 20 5.513 3.279 9.771 1.00 24.13 C ATOM 352 OD1 ASN A 20 5.641 2.015 10.134 1.00 2.44 O flip ATOM 353 ND2 ASN A 20 4.716 4.028 10.324 1.00 13.53 N flip ATOM 0 H ASN A 20 8.053 4.133 6.778 1.00 73.13 H new ATOM 0 HA ASN A 20 6.959 1.784 8.023 1.00 54.12 H new ATOM 0 HB2 ASN A 20 7.397 4.072 9.107 1.00 24.44 H new ATOM 0 HB3 ASN A 20 6.013 4.680 8.220 1.00 24.44 H new ATOM 0 HD21 ASN A 20 4.637 5.000 10.024 1.00 13.53 H new ATOM 0 HD22 ASN A 20 4.132 3.680 11.084 1.00 13.53 H new ATOM 360 N ASP A 21 5.096 3.521 5.855 1.00 20.34 N ATOM 361 CA ASP A 21 3.886 3.533 4.993 1.00 15.33 C ATOM 362 C ASP A 21 3.786 2.296 4.057 1.00 61.32 C ATOM 363 O ASP A 21 2.800 1.548 4.114 1.00 2.23 O ATOM 364 CB ASP A 21 3.852 4.825 4.137 1.00 35.21 C ATOM 365 CG ASP A 21 3.505 6.094 4.919 1.00 24.51 C ATOM 366 OD1 ASP A 21 4.193 6.396 5.910 1.00 11.15 O ATOM 367 OD2 ASP A 21 2.568 6.834 4.517 1.00 74.23 O ATOM 0 H ASP A 21 5.676 4.353 5.744 1.00 20.34 H new ATOM 0 HA ASP A 21 3.030 3.498 5.668 1.00 15.33 H new ATOM 0 HB2 ASP A 21 4.825 4.959 3.665 1.00 35.21 H new ATOM 0 HB3 ASP A 21 3.124 4.696 3.336 1.00 35.21 H new ATOM 372 N ASP A 22 4.811 2.091 3.206 1.00 53.43 N ATOM 373 CA ASP A 22 4.828 0.980 2.223 1.00 51.12 C ATOM 374 C ASP A 22 4.825 -0.415 2.921 1.00 63.23 C ATOM 375 O ASP A 22 4.271 -1.387 2.395 1.00 44.23 O ATOM 376 CB ASP A 22 6.022 1.139 1.245 1.00 61.12 C ATOM 377 CG ASP A 22 7.392 1.173 1.934 1.00 21.22 C ATOM 378 OD1 ASP A 22 7.911 0.099 2.317 1.00 32.13 O ATOM 379 OD2 ASP A 22 7.965 2.270 2.088 1.00 23.15 O ATOM 0 H ASP A 22 5.643 2.681 3.177 1.00 53.43 H new ATOM 0 HA ASP A 22 3.909 1.032 1.640 1.00 51.12 H new ATOM 0 HB2 ASP A 22 6.006 0.315 0.531 1.00 61.12 H new ATOM 0 HB3 ASP A 22 5.891 2.058 0.674 1.00 61.12 H new ATOM 384 N ARG A 23 5.444 -0.491 4.114 1.00 42.32 N ATOM 385 CA ARG A 23 5.437 -1.711 4.958 1.00 24.33 C ATOM 386 C ARG A 23 4.003 -2.053 5.456 1.00 50.32 C ATOM 387 O ARG A 23 3.632 -3.233 5.561 1.00 20.41 O ATOM 388 CB ARG A 23 6.412 -1.516 6.149 1.00 35.33 C ATOM 389 CG ARG A 23 6.602 -2.748 7.061 1.00 72.24 C ATOM 390 CD ARG A 23 7.691 -2.521 8.129 1.00 10.44 C ATOM 391 NE ARG A 23 7.957 -3.735 8.924 1.00 24.44 N ATOM 392 CZ ARG A 23 7.788 -3.865 10.225 1.00 11.14 C ATOM 393 NH1 ARG A 23 7.344 -2.879 10.956 1.00 33.34 N ATOM 394 NH2 ARG A 23 8.077 -4.993 10.790 1.00 12.10 N ATOM 0 H ARG A 23 5.963 0.286 4.523 1.00 42.32 H new ATOM 0 HA ARG A 23 5.772 -2.556 4.356 1.00 24.33 H new ATOM 0 HB2 ARG A 23 7.385 -1.224 5.755 1.00 35.33 H new ATOM 0 HB3 ARG A 23 6.053 -0.687 6.758 1.00 35.33 H new ATOM 0 HG2 ARG A 23 5.658 -2.983 7.552 1.00 72.24 H new ATOM 0 HG3 ARG A 23 6.868 -3.611 6.451 1.00 72.24 H new ATOM 0 HD2 ARG A 23 8.612 -2.199 7.643 1.00 10.44 H new ATOM 0 HD3 ARG A 23 7.382 -1.714 8.794 1.00 10.44 H new ATOM 0 HE ARG A 23 8.304 -4.551 8.420 1.00 24.44 H new ATOM 0 HH11 ARG A 23 7.119 -1.983 10.522 1.00 33.34 H new ATOM 0 HH12 ARG A 23 7.222 -3.004 11.961 1.00 33.34 H new ATOM 0 HH21 ARG A 23 8.431 -5.768 10.230 1.00 12.10 H new ATOM 0 HH22 ARG A 23 7.951 -5.107 11.796 1.00 12.10 H new ATOM 408 N VAL A 24 3.199 -1.003 5.742 1.00 24.21 N ATOM 409 CA VAL A 24 1.769 -1.150 6.120 1.00 22.22 C ATOM 410 C VAL A 24 0.913 -1.594 4.901 1.00 44.33 C ATOM 411 O VAL A 24 -0.037 -2.356 5.069 1.00 14.33 O ATOM 412 CB VAL A 24 1.191 0.174 6.763 1.00 43.33 C ATOM 413 CG1 VAL A 24 -0.325 0.054 7.096 1.00 43.52 C ATOM 414 CG2 VAL A 24 1.994 0.555 8.035 1.00 20.34 C ATOM 0 H VAL A 24 3.518 -0.034 5.718 1.00 24.21 H new ATOM 0 HA VAL A 24 1.714 -1.931 6.879 1.00 22.22 H new ATOM 0 HB VAL A 24 1.298 0.965 6.021 1.00 43.33 H new ATOM 0 HG11 VAL A 24 -0.676 0.988 7.535 1.00 43.52 H new ATOM 0 HG12 VAL A 24 -0.883 -0.149 6.182 1.00 43.52 H new ATOM 0 HG13 VAL A 24 -0.479 -0.760 7.804 1.00 43.52 H new ATOM 0 HG21 VAL A 24 1.583 1.468 8.465 1.00 20.34 H new ATOM 0 HG22 VAL A 24 1.925 -0.252 8.764 1.00 20.34 H new ATOM 0 HG23 VAL A 24 3.039 0.717 7.771 1.00 20.34 H new ATOM 424 N ILE A 25 1.275 -1.139 3.676 1.00 64.22 N ATOM 425 CA ILE A 25 0.631 -1.627 2.419 1.00 35.23 C ATOM 426 C ILE A 25 0.785 -3.166 2.294 1.00 71.50 C ATOM 427 O ILE A 25 -0.184 -3.875 2.014 1.00 62.31 O ATOM 428 CB ILE A 25 1.220 -0.928 1.130 1.00 71.43 C ATOM 429 CG1 ILE A 25 0.931 0.609 1.149 1.00 32.44 C ATOM 430 CG2 ILE A 25 0.681 -1.572 -0.187 1.00 2.50 C ATOM 431 CD1 ILE A 25 1.600 1.389 0.022 1.00 64.15 C ATOM 0 H ILE A 25 2.003 -0.440 3.526 1.00 64.22 H new ATOM 0 HA ILE A 25 -0.425 -1.366 2.483 1.00 35.23 H new ATOM 0 HB ILE A 25 2.299 -1.081 1.148 1.00 71.43 H new ATOM 0 HG12 ILE A 25 -0.146 0.765 1.093 1.00 32.44 H new ATOM 0 HG13 ILE A 25 1.263 1.017 2.104 1.00 32.44 H new ATOM 0 HG21 ILE A 25 1.113 -1.059 -1.046 1.00 2.50 H new ATOM 0 HG22 ILE A 25 0.958 -2.626 -0.217 1.00 2.50 H new ATOM 0 HG23 ILE A 25 -0.405 -1.481 -0.219 1.00 2.50 H new ATOM 0 HD11 ILE A 25 1.347 2.446 0.111 1.00 64.15 H new ATOM 0 HD12 ILE A 25 2.681 1.268 0.088 1.00 64.15 H new ATOM 0 HD13 ILE A 25 1.250 1.012 -0.939 1.00 64.15 H new ATOM 443 N LEU A 26 2.018 -3.655 2.529 1.00 40.20 N ATOM 444 CA LEU A 26 2.346 -5.102 2.534 1.00 23.34 C ATOM 445 C LEU A 26 1.552 -5.883 3.617 1.00 61.31 C ATOM 446 O LEU A 26 1.103 -7.011 3.379 1.00 34.14 O ATOM 447 CB LEU A 26 3.876 -5.291 2.738 1.00 15.23 C ATOM 448 CG LEU A 26 4.775 -4.804 1.560 1.00 65.30 C ATOM 449 CD1 LEU A 26 6.277 -4.904 1.912 1.00 71.55 C ATOM 450 CD2 LEU A 26 4.441 -5.582 0.264 1.00 13.21 C ATOM 0 H LEU A 26 2.822 -3.058 2.722 1.00 40.20 H new ATOM 0 HA LEU A 26 2.051 -5.513 1.568 1.00 23.34 H new ATOM 0 HB2 LEU A 26 4.173 -4.760 3.642 1.00 15.23 H new ATOM 0 HB3 LEU A 26 4.074 -6.349 2.910 1.00 15.23 H new ATOM 0 HG LEU A 26 4.560 -3.750 1.385 1.00 65.30 H new ATOM 0 HD11 LEU A 26 6.872 -4.556 1.068 1.00 71.55 H new ATOM 0 HD12 LEU A 26 6.488 -4.285 2.784 1.00 71.55 H new ATOM 0 HD13 LEU A 26 6.531 -5.941 2.132 1.00 71.55 H new ATOM 0 HD21 LEU A 26 5.078 -5.229 -0.547 1.00 13.21 H new ATOM 0 HD22 LEU A 26 4.614 -6.646 0.424 1.00 13.21 H new ATOM 0 HD23 LEU A 26 3.396 -5.420 0.001 1.00 13.21 H new ATOM 462 N LEU A 27 1.374 -5.258 4.792 1.00 71.24 N ATOM 463 CA LEU A 27 0.651 -5.862 5.939 1.00 4.13 C ATOM 464 C LEU A 27 -0.869 -6.003 5.651 1.00 30.31 C ATOM 465 O LEU A 27 -1.458 -7.071 5.863 1.00 3.50 O ATOM 466 CB LEU A 27 0.901 -5.009 7.215 1.00 34.20 C ATOM 467 CG LEU A 27 0.288 -5.546 8.554 1.00 1.24 C ATOM 468 CD1 LEU A 27 0.770 -6.985 8.865 1.00 42.51 C ATOM 469 CD2 LEU A 27 0.602 -4.584 9.726 1.00 55.21 C ATOM 0 H LEU A 27 1.725 -4.319 4.981 1.00 71.24 H new ATOM 0 HA LEU A 27 1.036 -6.869 6.099 1.00 4.13 H new ATOM 0 HB2 LEU A 27 1.978 -4.908 7.351 1.00 34.20 H new ATOM 0 HB3 LEU A 27 0.507 -4.008 7.038 1.00 34.20 H new ATOM 0 HG LEU A 27 -0.794 -5.588 8.430 1.00 1.24 H new ATOM 0 HD11 LEU A 27 0.325 -7.324 9.800 1.00 42.51 H new ATOM 0 HD12 LEU A 27 0.469 -7.652 8.057 1.00 42.51 H new ATOM 0 HD13 LEU A 27 1.856 -6.993 8.957 1.00 42.51 H new ATOM 0 HD21 LEU A 27 0.167 -4.976 10.645 1.00 55.21 H new ATOM 0 HD22 LEU A 27 1.682 -4.495 9.845 1.00 55.21 H new ATOM 0 HD23 LEU A 27 0.178 -3.602 9.514 1.00 55.21 H new ATOM 481 N GLU A 28 -1.484 -4.921 5.140 1.00 74.24 N ATOM 482 CA GLU A 28 -2.933 -4.881 4.824 1.00 43.53 C ATOM 483 C GLU A 28 -3.263 -5.657 3.524 1.00 54.25 C ATOM 484 O GLU A 28 -4.399 -6.099 3.334 1.00 33.33 O ATOM 485 CB GLU A 28 -3.427 -3.413 4.718 1.00 64.43 C ATOM 486 CG GLU A 28 -3.142 -2.533 5.966 1.00 33.13 C ATOM 487 CD GLU A 28 -3.689 -3.095 7.296 1.00 53.33 C ATOM 488 OE1 GLU A 28 -4.816 -3.636 7.306 1.00 42.11 O ATOM 489 OE2 GLU A 28 -3.017 -2.957 8.348 1.00 32.03 O ATOM 0 H GLU A 28 -0.996 -4.049 4.933 1.00 74.24 H new ATOM 0 HA GLU A 28 -3.458 -5.374 5.642 1.00 43.53 H new ATOM 0 HB2 GLU A 28 -2.958 -2.949 3.850 1.00 64.43 H new ATOM 0 HB3 GLU A 28 -4.501 -3.419 4.534 1.00 64.43 H new ATOM 0 HG2 GLU A 28 -2.064 -2.400 6.060 1.00 33.13 H new ATOM 0 HG3 GLU A 28 -3.572 -1.545 5.802 1.00 33.13 H new ATOM 496 N CYS A 29 -2.259 -5.813 2.640 1.00 21.40 N ATOM 497 CA CYS A 29 -2.357 -6.676 1.434 1.00 23.24 C ATOM 498 C CYS A 29 -2.521 -8.162 1.820 1.00 74.11 C ATOM 499 O CYS A 29 -3.133 -8.940 1.091 1.00 61.15 O ATOM 500 CB CYS A 29 -1.109 -6.521 0.538 1.00 71.32 C ATOM 501 SG CYS A 29 -1.051 -7.669 -0.862 1.00 74.24 S ATOM 0 H CYS A 29 -1.356 -5.348 2.736 1.00 21.40 H new ATOM 0 HA CYS A 29 -3.239 -6.353 0.881 1.00 23.24 H new ATOM 0 HB2 CYS A 29 -1.073 -5.500 0.158 1.00 71.32 H new ATOM 0 HB3 CYS A 29 -0.217 -6.665 1.148 1.00 71.32 H new ATOM 0 HG CYS A 29 -1.868 -8.657 -0.647 1.00 74.24 H new ATOM 507 N GLN A 30 -1.936 -8.544 2.967 1.00 60.30 N ATOM 508 CA GLN A 30 -2.058 -9.907 3.531 1.00 30.51 C ATOM 509 C GLN A 30 -3.296 -10.035 4.454 1.00 11.03 C ATOM 510 O GLN A 30 -3.896 -11.111 4.553 1.00 14.24 O ATOM 511 CB GLN A 30 -0.761 -10.268 4.301 1.00 0.43 C ATOM 512 CG GLN A 30 0.502 -10.290 3.413 1.00 20.52 C ATOM 513 CD GLN A 30 1.787 -10.556 4.196 1.00 4.53 C ATOM 514 OE1 GLN A 30 2.200 -11.697 4.375 1.00 42.20 O ATOM 515 NE2 GLN A 30 2.428 -9.505 4.676 1.00 73.11 N ATOM 0 H GLN A 30 -1.363 -7.919 3.534 1.00 60.30 H new ATOM 0 HA GLN A 30 -2.197 -10.608 2.708 1.00 30.51 H new ATOM 0 HB2 GLN A 30 -0.615 -9.549 5.107 1.00 0.43 H new ATOM 0 HB3 GLN A 30 -0.885 -11.246 4.765 1.00 0.43 H new ATOM 0 HG2 GLN A 30 0.386 -11.057 2.647 1.00 20.52 H new ATOM 0 HG3 GLN A 30 0.591 -9.334 2.896 1.00 20.52 H new ATOM 0 HE21 GLN A 30 2.063 -8.567 4.513 1.00 73.11 H new ATOM 0 HE22 GLN A 30 3.288 -9.632 5.210 1.00 73.11 H new ATOM 524 N LYS A 31 -3.668 -8.928 5.134 1.00 14.11 N ATOM 525 CA LYS A 31 -4.830 -8.898 6.054 1.00 32.20 C ATOM 526 C LYS A 31 -6.165 -8.783 5.266 1.00 41.54 C ATOM 527 O LYS A 31 -6.943 -9.736 5.211 1.00 42.41 O ATOM 528 CB LYS A 31 -4.688 -7.720 7.057 1.00 12.45 C ATOM 529 CG LYS A 31 -5.771 -7.683 8.169 1.00 52.21 C ATOM 530 CD LYS A 31 -5.741 -6.380 8.999 1.00 12.23 C ATOM 531 CE LYS A 31 -4.397 -6.132 9.710 1.00 61.14 C ATOM 532 NZ LYS A 31 -4.361 -4.793 10.352 1.00 50.32 N ATOM 0 H LYS A 31 -3.177 -8.037 5.063 1.00 14.11 H new ATOM 0 HA LYS A 31 -4.849 -9.835 6.610 1.00 32.20 H new ATOM 0 HB2 LYS A 31 -3.706 -7.776 7.526 1.00 12.45 H new ATOM 0 HB3 LYS A 31 -4.723 -6.782 6.503 1.00 12.45 H new ATOM 0 HG2 LYS A 31 -6.755 -7.794 7.714 1.00 52.21 H new ATOM 0 HG3 LYS A 31 -5.629 -8.534 8.835 1.00 52.21 H new ATOM 0 HD2 LYS A 31 -5.957 -5.536 8.343 1.00 12.23 H new ATOM 0 HD3 LYS A 31 -6.536 -6.416 9.744 1.00 12.23 H new ATOM 0 HE2 LYS A 31 -4.235 -6.903 10.464 1.00 61.14 H new ATOM 0 HE3 LYS A 31 -3.583 -6.214 8.990 1.00 61.14 H new ATOM 0 HZ1 LYS A 31 -3.831 -4.850 11.245 1.00 50.32 H new ATOM 0 HZ2 LYS A 31 -3.895 -4.115 9.716 1.00 50.32 H new ATOM 0 HZ3 LYS A 31 -5.332 -4.474 10.545 1.00 50.32 H new ATOM 546 N ARG A 32 -6.405 -7.601 4.657 1.00 14.01 N ATOM 547 CA ARG A 32 -7.616 -7.326 3.836 1.00 3.30 C ATOM 548 C ARG A 32 -7.599 -8.104 2.489 1.00 51.33 C ATOM 549 O ARG A 32 -8.660 -8.429 1.940 1.00 1.21 O ATOM 550 CB ARG A 32 -7.758 -5.786 3.568 1.00 0.34 C ATOM 551 CG ARG A 32 -8.604 -4.992 4.597 1.00 20.55 C ATOM 552 CD ARG A 32 -7.979 -4.889 5.998 1.00 13.52 C ATOM 553 NE ARG A 32 -8.900 -4.213 6.934 1.00 1.12 N ATOM 554 CZ ARG A 32 -8.587 -3.664 8.078 1.00 35.14 C ATOM 555 NH1 ARG A 32 -7.364 -3.565 8.473 1.00 73.41 N ATOM 556 NH2 ARG A 32 -9.512 -3.154 8.805 1.00 54.12 N ATOM 0 H ARG A 32 -5.767 -6.807 4.718 1.00 14.01 H new ATOM 0 HA ARG A 32 -8.478 -7.674 4.406 1.00 3.30 H new ATOM 0 HB2 ARG A 32 -6.760 -5.350 3.534 1.00 0.34 H new ATOM 0 HB3 ARG A 32 -8.200 -5.648 2.581 1.00 0.34 H new ATOM 0 HG2 ARG A 32 -8.769 -3.985 4.212 1.00 20.55 H new ATOM 0 HG3 ARG A 32 -9.583 -5.464 4.684 1.00 20.55 H new ATOM 0 HD2 ARG A 32 -7.742 -5.886 6.370 1.00 13.52 H new ATOM 0 HD3 ARG A 32 -7.040 -4.338 5.943 1.00 13.52 H new ATOM 0 HE ARG A 32 -9.881 -4.170 6.659 1.00 1.12 H new ATOM 0 HH11 ARG A 32 -6.608 -3.921 7.887 1.00 73.41 H new ATOM 0 HH12 ARG A 32 -7.152 -3.131 9.371 1.00 73.41 H new ATOM 0 HH21 ARG A 32 -10.481 -3.179 8.489 1.00 54.12 H new ATOM 0 HH22 ARG A 32 -9.278 -2.723 9.700 1.00 54.12 H new ATOM 570 N GLY A 33 -6.394 -8.392 1.967 1.00 63.20 N ATOM 571 CA GLY A 33 -6.237 -9.038 0.650 1.00 23.00 C ATOM 572 C GLY A 33 -6.012 -8.024 -0.481 1.00 43.11 C ATOM 573 O GLY A 33 -6.180 -6.821 -0.261 1.00 21.13 O ATOM 0 H GLY A 33 -5.512 -8.187 2.437 1.00 63.20 H new ATOM 0 HA2 GLY A 33 -5.395 -9.729 0.686 1.00 23.00 H new ATOM 0 HA3 GLY A 33 -7.126 -9.630 0.431 1.00 23.00 H new ATOM 577 N PRO A 34 -5.600 -8.460 -1.716 1.00 50.32 N ATOM 578 CA PRO A 34 -5.467 -7.550 -2.883 1.00 34.13 C ATOM 579 C PRO A 34 -6.852 -7.116 -3.443 1.00 3.03 C ATOM 580 O PRO A 34 -7.416 -7.770 -4.326 1.00 65.54 O ATOM 581 CB PRO A 34 -4.640 -8.390 -3.919 1.00 35.34 C ATOM 582 CG PRO A 34 -4.165 -9.604 -3.156 1.00 3.51 C ATOM 583 CD PRO A 34 -5.201 -9.842 -2.076 1.00 53.54 C ATOM 0 HA PRO A 34 -4.977 -6.610 -2.629 1.00 34.13 H new ATOM 0 HB2 PRO A 34 -5.254 -8.677 -4.773 1.00 35.34 H new ATOM 0 HB3 PRO A 34 -3.799 -7.816 -4.309 1.00 35.34 H new ATOM 0 HG2 PRO A 34 -4.078 -10.470 -3.813 1.00 3.51 H new ATOM 0 HG3 PRO A 34 -3.180 -9.433 -2.722 1.00 3.51 H new ATOM 0 HD2 PRO A 34 -6.044 -10.427 -2.443 1.00 53.54 H new ATOM 0 HD3 PRO A 34 -4.785 -10.381 -1.225 1.00 53.54 H new ATOM 591 N SER A 35 -7.413 -6.024 -2.886 1.00 33.22 N ATOM 592 CA SER A 35 -8.755 -5.509 -3.268 1.00 72.22 C ATOM 593 C SER A 35 -8.745 -3.976 -3.439 1.00 42.05 C ATOM 594 O SER A 35 -7.878 -3.285 -2.892 1.00 42.24 O ATOM 595 CB SER A 35 -9.808 -5.920 -2.202 1.00 20.13 C ATOM 596 OG SER A 35 -11.109 -5.455 -2.543 1.00 32.32 O ATOM 0 H SER A 35 -6.955 -5.472 -2.161 1.00 33.22 H new ATOM 0 HA SER A 35 -9.022 -5.951 -4.228 1.00 72.22 H new ATOM 0 HB2 SER A 35 -9.823 -7.006 -2.105 1.00 20.13 H new ATOM 0 HB3 SER A 35 -9.520 -5.517 -1.231 1.00 20.13 H new ATOM 0 HG SER A 35 -11.781 -5.977 -2.057 1.00 32.32 H new ATOM 602 N SER A 36 -9.729 -3.458 -4.196 1.00 3.43 N ATOM 603 CA SER A 36 -9.909 -2.004 -4.430 1.00 1.11 C ATOM 604 C SER A 36 -10.230 -1.243 -3.117 1.00 51.55 C ATOM 605 O SER A 36 -9.721 -0.140 -2.884 1.00 63.23 O ATOM 606 CB SER A 36 -11.024 -1.772 -5.476 1.00 72.41 C ATOM 607 OG SER A 36 -12.249 -2.371 -5.076 1.00 74.14 O ATOM 0 H SER A 36 -10.427 -4.034 -4.667 1.00 3.43 H new ATOM 0 HA SER A 36 -8.968 -1.608 -4.812 1.00 1.11 H new ATOM 0 HB2 SER A 36 -11.172 -0.702 -5.620 1.00 72.41 H new ATOM 0 HB3 SER A 36 -10.714 -2.183 -6.437 1.00 72.41 H new ATOM 0 HG SER A 36 -12.933 -2.204 -5.758 1.00 74.14 H new ATOM 613 N LYS A 37 -11.047 -1.874 -2.249 1.00 13.25 N ATOM 614 CA LYS A 37 -11.412 -1.316 -0.916 1.00 51.32 C ATOM 615 C LYS A 37 -10.240 -1.400 0.102 1.00 5.43 C ATOM 616 O LYS A 37 -10.297 -0.782 1.171 1.00 42.30 O ATOM 617 CB LYS A 37 -12.672 -2.027 -0.354 1.00 33.33 C ATOM 618 CG LYS A 37 -12.554 -3.558 -0.248 1.00 53.33 C ATOM 619 CD LYS A 37 -13.839 -4.223 0.293 1.00 70.42 C ATOM 620 CE LYS A 37 -13.765 -5.757 0.253 1.00 42.42 C ATOM 621 NZ LYS A 37 -15.013 -6.380 0.750 1.00 61.41 N ATOM 0 H LYS A 37 -11.474 -2.780 -2.444 1.00 13.25 H new ATOM 0 HA LYS A 37 -11.635 -0.259 -1.062 1.00 51.32 H new ATOM 0 HB2 LYS A 37 -12.889 -1.624 0.635 1.00 33.33 H new ATOM 0 HB3 LYS A 37 -13.523 -1.785 -0.991 1.00 33.33 H new ATOM 0 HG2 LYS A 37 -12.324 -3.969 -1.231 1.00 53.33 H new ATOM 0 HG3 LYS A 37 -11.718 -3.809 0.405 1.00 53.33 H new ATOM 0 HD2 LYS A 37 -14.010 -3.897 1.319 1.00 70.42 H new ATOM 0 HD3 LYS A 37 -14.694 -3.888 -0.295 1.00 70.42 H new ATOM 0 HE2 LYS A 37 -13.577 -6.085 -0.769 1.00 42.42 H new ATOM 0 HE3 LYS A 37 -12.924 -6.096 0.857 1.00 42.42 H new ATOM 0 HZ1 LYS A 37 -14.925 -7.415 0.708 1.00 61.41 H new ATOM 0 HZ2 LYS A 37 -15.180 -6.087 1.734 1.00 61.41 H new ATOM 0 HZ3 LYS A 37 -15.812 -6.076 0.158 1.00 61.41 H new ATOM 635 N THR A 38 -9.172 -2.147 -0.251 1.00 72.32 N ATOM 636 CA THR A 38 -7.938 -2.233 0.565 1.00 53.30 C ATOM 637 C THR A 38 -7.096 -0.969 0.332 1.00 61.03 C ATOM 638 O THR A 38 -6.522 -0.413 1.260 1.00 14.31 O ATOM 639 CB THR A 38 -7.086 -3.498 0.207 1.00 11.44 C ATOM 640 OG1 THR A 38 -7.892 -4.677 0.344 1.00 35.00 O ATOM 641 CG2 THR A 38 -5.821 -3.638 1.082 1.00 73.12 C ATOM 0 H THR A 38 -9.139 -2.705 -1.104 1.00 72.32 H new ATOM 0 HA THR A 38 -8.229 -2.315 1.612 1.00 53.30 H new ATOM 0 HB THR A 38 -6.754 -3.377 -0.824 1.00 11.44 H new ATOM 0 HG1 THR A 38 -8.738 -4.446 0.782 1.00 35.00 H new ATOM 0 HG21 THR A 38 -5.272 -4.532 0.787 1.00 73.12 H new ATOM 0 HG22 THR A 38 -5.187 -2.762 0.947 1.00 73.12 H new ATOM 0 HG23 THR A 38 -6.110 -3.719 2.130 1.00 73.12 H new ATOM 649 N PHE A 39 -7.048 -0.527 -0.944 1.00 22.34 N ATOM 650 CA PHE A 39 -6.409 0.744 -1.348 1.00 30.54 C ATOM 651 C PHE A 39 -7.168 1.962 -0.763 1.00 14.34 C ATOM 652 O PHE A 39 -6.562 2.987 -0.447 1.00 62.34 O ATOM 653 CB PHE A 39 -6.361 0.843 -2.891 1.00 73.13 C ATOM 654 CG PHE A 39 -5.599 -0.293 -3.574 1.00 50.51 C ATOM 655 CD1 PHE A 39 -4.251 -0.510 -3.298 1.00 34.34 C ATOM 656 CD2 PHE A 39 -6.228 -1.150 -4.477 1.00 13.52 C ATOM 657 CE1 PHE A 39 -3.557 -1.535 -3.909 1.00 52.13 C ATOM 658 CE2 PHE A 39 -5.531 -2.177 -5.090 1.00 42.15 C ATOM 659 CZ PHE A 39 -4.198 -2.372 -4.798 1.00 52.02 C ATOM 0 H PHE A 39 -7.453 -1.044 -1.725 1.00 22.34 H new ATOM 0 HA PHE A 39 -5.393 0.755 -0.953 1.00 30.54 H new ATOM 0 HB2 PHE A 39 -7.382 0.861 -3.274 1.00 73.13 H new ATOM 0 HB3 PHE A 39 -5.900 1.791 -3.168 1.00 73.13 H new ATOM 0 HD1 PHE A 39 -3.741 0.133 -2.596 1.00 34.34 H new ATOM 0 HD2 PHE A 39 -7.275 -1.010 -4.701 1.00 13.52 H new ATOM 0 HE1 PHE A 39 -2.510 -1.682 -3.690 1.00 52.13 H new ATOM 0 HE2 PHE A 39 -6.031 -2.824 -5.796 1.00 42.15 H new ATOM 0 HZ PHE A 39 -3.656 -3.180 -5.266 1.00 52.02 H new ATOM 669 N ALA A 40 -8.506 1.822 -0.639 1.00 50.14 N ATOM 670 CA ALA A 40 -9.375 2.835 0.004 1.00 62.13 C ATOM 671 C ALA A 40 -9.098 2.933 1.529 1.00 31.24 C ATOM 672 O ALA A 40 -9.065 4.036 2.092 1.00 10.44 O ATOM 673 CB ALA A 40 -10.855 2.508 -0.261 1.00 2.33 C ATOM 0 H ALA A 40 -9.014 1.006 -0.981 1.00 50.14 H new ATOM 0 HA ALA A 40 -9.145 3.806 -0.434 1.00 62.13 H new ATOM 0 HB1 ALA A 40 -11.485 3.259 0.216 1.00 2.33 H new ATOM 0 HB2 ALA A 40 -11.041 2.508 -1.335 1.00 2.33 H new ATOM 0 HB3 ALA A 40 -11.089 1.525 0.148 1.00 2.33 H new ATOM 679 N TYR A 41 -8.910 1.767 2.184 1.00 2.44 N ATOM 680 CA TYR A 41 -8.502 1.700 3.614 1.00 13.13 C ATOM 681 C TYR A 41 -7.109 2.357 3.816 1.00 64.52 C ATOM 682 O TYR A 41 -6.939 3.212 4.683 1.00 32.40 O ATOM 683 CB TYR A 41 -8.490 0.225 4.116 1.00 75.02 C ATOM 684 CG TYR A 41 -7.976 0.054 5.567 1.00 43.13 C ATOM 685 CD1 TYR A 41 -8.787 0.372 6.663 1.00 20.15 C ATOM 686 CD2 TYR A 41 -6.673 -0.392 5.833 1.00 64.23 C ATOM 687 CE1 TYR A 41 -8.317 0.251 7.959 1.00 55.25 C ATOM 688 CE2 TYR A 41 -6.208 -0.513 7.126 1.00 44.12 C ATOM 689 CZ TYR A 41 -7.029 -0.191 8.183 1.00 3.42 C ATOM 690 OH TYR A 41 -6.551 -0.308 9.471 1.00 33.43 O ATOM 0 H TYR A 41 -9.034 0.853 1.748 1.00 2.44 H new ATOM 0 HA TYR A 41 -9.232 2.255 4.203 1.00 13.13 H new ATOM 0 HB2 TYR A 41 -9.501 -0.178 4.050 1.00 75.02 H new ATOM 0 HB3 TYR A 41 -7.866 -0.369 3.449 1.00 75.02 H new ATOM 0 HD1 TYR A 41 -9.796 0.717 6.494 1.00 20.15 H new ATOM 0 HD2 TYR A 41 -6.021 -0.645 5.010 1.00 64.23 H new ATOM 0 HE1 TYR A 41 -8.956 0.502 8.793 1.00 55.25 H new ATOM 0 HE2 TYR A 41 -5.202 -0.860 7.309 1.00 44.12 H new ATOM 0 HH TYR A 41 -7.293 -0.514 10.078 1.00 33.43 H new ATOM 700 N LEU A 42 -6.137 1.941 2.981 1.00 72.23 N ATOM 701 CA LEU A 42 -4.738 2.457 2.978 1.00 61.25 C ATOM 702 C LEU A 42 -4.657 3.958 2.622 1.00 41.22 C ATOM 703 O LEU A 42 -3.685 4.635 2.986 1.00 35.20 O ATOM 704 CB LEU A 42 -3.874 1.605 2.009 1.00 34.13 C ATOM 705 CG LEU A 42 -3.513 0.175 2.532 1.00 23.33 C ATOM 706 CD1 LEU A 42 -2.964 -0.732 1.408 1.00 3.05 C ATOM 707 CD2 LEU A 42 -2.515 0.273 3.716 1.00 23.21 C ATOM 0 H LEU A 42 -6.297 1.224 2.273 1.00 72.23 H new ATOM 0 HA LEU A 42 -4.347 2.366 3.991 1.00 61.25 H new ATOM 0 HB2 LEU A 42 -4.406 1.506 1.063 1.00 34.13 H new ATOM 0 HB3 LEU A 42 -2.950 2.144 1.800 1.00 34.13 H new ATOM 0 HG LEU A 42 -4.431 -0.291 2.889 1.00 23.33 H new ATOM 0 HD11 LEU A 42 -2.727 -1.714 1.816 1.00 3.05 H new ATOM 0 HD12 LEU A 42 -3.715 -0.836 0.625 1.00 3.05 H new ATOM 0 HD13 LEU A 42 -2.062 -0.286 0.988 1.00 3.05 H new ATOM 0 HD21 LEU A 42 -2.272 -0.729 4.071 1.00 23.21 H new ATOM 0 HD22 LEU A 42 -1.604 0.771 3.384 1.00 23.21 H new ATOM 0 HD23 LEU A 42 -2.967 0.845 4.526 1.00 23.21 H new ATOM 719 N ALA A 43 -5.681 4.463 1.911 1.00 1.33 N ATOM 720 CA ALA A 43 -5.818 5.899 1.603 1.00 35.42 C ATOM 721 C ALA A 43 -6.048 6.731 2.882 1.00 54.34 C ATOM 722 O ALA A 43 -5.346 7.717 3.132 1.00 73.15 O ATOM 723 CB ALA A 43 -6.941 6.134 0.578 1.00 61.21 C ATOM 0 H ALA A 43 -6.435 3.889 1.534 1.00 1.33 H new ATOM 0 HA ALA A 43 -4.880 6.235 1.160 1.00 35.42 H new ATOM 0 HB1 ALA A 43 -7.023 7.200 0.367 1.00 61.21 H new ATOM 0 HB2 ALA A 43 -6.711 5.598 -0.343 1.00 61.21 H new ATOM 0 HB3 ALA A 43 -7.885 5.771 0.983 1.00 61.21 H new ATOM 729 N ALA A 44 -7.028 6.303 3.691 1.00 53.53 N ATOM 730 CA ALA A 44 -7.334 6.938 4.997 1.00 2.13 C ATOM 731 C ALA A 44 -6.266 6.595 6.075 1.00 10.21 C ATOM 732 O ALA A 44 -6.030 7.380 6.998 1.00 53.41 O ATOM 733 CB ALA A 44 -8.735 6.508 5.461 1.00 41.10 C ATOM 0 H ALA A 44 -7.632 5.512 3.467 1.00 53.53 H new ATOM 0 HA ALA A 44 -7.312 8.020 4.863 1.00 2.13 H new ATOM 0 HB1 ALA A 44 -8.960 6.974 6.420 1.00 41.10 H new ATOM 0 HB2 ALA A 44 -9.474 6.820 4.724 1.00 41.10 H new ATOM 0 HB3 ALA A 44 -8.766 5.424 5.569 1.00 41.10 H new ATOM 739 N LYS A 45 -5.628 5.416 5.928 1.00 14.42 N ATOM 740 CA LYS A 45 -4.632 4.874 6.890 1.00 63.32 C ATOM 741 C LYS A 45 -3.303 5.669 6.843 1.00 44.43 C ATOM 742 O LYS A 45 -2.757 6.061 7.880 1.00 34.33 O ATOM 743 CB LYS A 45 -4.369 3.371 6.567 1.00 1.50 C ATOM 744 CG LYS A 45 -3.531 2.581 7.603 1.00 2.20 C ATOM 745 CD LYS A 45 -4.237 2.461 8.977 1.00 4.21 C ATOM 746 CE LYS A 45 -3.516 1.501 9.939 1.00 51.14 C ATOM 747 NZ LYS A 45 -3.563 0.087 9.464 1.00 24.53 N ATOM 0 H LYS A 45 -5.788 4.802 5.130 1.00 14.42 H new ATOM 0 HA LYS A 45 -5.038 4.972 7.897 1.00 63.32 H new ATOM 0 HB2 LYS A 45 -5.332 2.872 6.454 1.00 1.50 H new ATOM 0 HB3 LYS A 45 -3.864 3.312 5.603 1.00 1.50 H new ATOM 0 HG2 LYS A 45 -3.328 1.583 7.215 1.00 2.20 H new ATOM 0 HG3 LYS A 45 -2.568 3.073 7.736 1.00 2.20 H new ATOM 0 HD2 LYS A 45 -4.299 3.448 9.435 1.00 4.21 H new ATOM 0 HD3 LYS A 45 -5.260 2.115 8.825 1.00 4.21 H new ATOM 0 HE2 LYS A 45 -2.477 1.811 10.048 1.00 51.14 H new ATOM 0 HE3 LYS A 45 -3.974 1.566 10.926 1.00 51.14 H new ATOM 0 HZ1 LYS A 45 -3.110 -0.531 10.167 1.00 24.53 H new ATOM 0 HZ2 LYS A 45 -4.553 -0.203 9.335 1.00 24.53 H new ATOM 0 HZ3 LYS A 45 -3.059 0.008 8.558 1.00 24.53 H new ATOM 761 N LEU A 46 -2.809 5.904 5.616 1.00 53.34 N ATOM 762 CA LEU A 46 -1.478 6.514 5.365 1.00 21.03 C ATOM 763 C LEU A 46 -1.576 7.975 4.853 1.00 65.12 C ATOM 764 O LEU A 46 -0.539 8.605 4.602 1.00 3.35 O ATOM 765 CB LEU A 46 -0.720 5.631 4.336 1.00 42.21 C ATOM 766 CG LEU A 46 -0.548 4.129 4.741 1.00 71.02 C ATOM 767 CD1 LEU A 46 0.126 3.324 3.620 1.00 52.23 C ATOM 768 CD2 LEU A 46 0.222 3.988 6.079 1.00 4.13 C ATOM 0 H LEU A 46 -3.318 5.678 4.762 1.00 53.34 H new ATOM 0 HA LEU A 46 -0.937 6.557 6.310 1.00 21.03 H new ATOM 0 HB2 LEU A 46 -1.250 5.675 3.384 1.00 42.21 H new ATOM 0 HB3 LEU A 46 0.268 6.061 4.171 1.00 42.21 H new ATOM 0 HG LEU A 46 -1.544 3.713 4.892 1.00 71.02 H new ATOM 0 HD11 LEU A 46 0.232 2.285 3.931 1.00 52.23 H new ATOM 0 HD12 LEU A 46 -0.485 3.373 2.719 1.00 52.23 H new ATOM 0 HD13 LEU A 46 1.111 3.743 3.413 1.00 52.23 H new ATOM 0 HD21 LEU A 46 0.324 2.932 6.331 1.00 4.13 H new ATOM 0 HD22 LEU A 46 1.211 4.434 5.978 1.00 4.13 H new ATOM 0 HD23 LEU A 46 -0.327 4.498 6.870 1.00 4.13 H new ATOM 780 N ASP A 47 -2.830 8.486 4.702 1.00 25.41 N ATOM 781 CA ASP A 47 -3.133 9.846 4.153 1.00 20.42 C ATOM 782 C ASP A 47 -2.647 10.005 2.687 1.00 73.33 C ATOM 783 O ASP A 47 -2.246 11.094 2.260 1.00 41.24 O ATOM 784 CB ASP A 47 -2.546 10.959 5.067 1.00 51.22 C ATOM 785 CG ASP A 47 -3.120 10.924 6.489 1.00 64.31 C ATOM 786 OD1 ASP A 47 -4.223 11.476 6.713 1.00 14.44 O ATOM 787 OD2 ASP A 47 -2.484 10.329 7.387 1.00 22.45 O ATOM 0 H ASP A 47 -3.668 7.964 4.959 1.00 25.41 H new ATOM 0 HA ASP A 47 -4.217 9.955 4.141 1.00 20.42 H new ATOM 0 HB2 ASP A 47 -1.463 10.850 5.115 1.00 51.22 H new ATOM 0 HB3 ASP A 47 -2.749 11.933 4.622 1.00 51.22 H new ATOM 792 N LYS A 48 -2.703 8.903 1.916 1.00 3.24 N ATOM 793 CA LYS A 48 -2.259 8.862 0.501 1.00 43.42 C ATOM 794 C LYS A 48 -3.397 8.309 -0.382 1.00 60.22 C ATOM 795 O LYS A 48 -3.748 7.149 -0.222 1.00 13.32 O ATOM 796 CB LYS A 48 -1.017 7.934 0.346 1.00 14.31 C ATOM 797 CG LYS A 48 0.165 8.210 1.299 1.00 73.14 C ATOM 798 CD LYS A 48 0.844 9.577 1.072 1.00 12.35 C ATOM 799 CE LYS A 48 2.114 9.733 1.925 1.00 52.33 C ATOM 800 NZ LYS A 48 1.837 9.537 3.376 1.00 64.21 N ATOM 0 H LYS A 48 -3.059 8.009 2.255 1.00 3.24 H new ATOM 0 HA LYS A 48 -1.997 9.874 0.193 1.00 43.42 H new ATOM 0 HB2 LYS A 48 -1.340 6.903 0.491 1.00 14.31 H new ATOM 0 HB3 LYS A 48 -0.656 8.014 -0.679 1.00 14.31 H new ATOM 0 HG2 LYS A 48 -0.191 8.158 2.328 1.00 73.14 H new ATOM 0 HG3 LYS A 48 0.908 7.422 1.179 1.00 73.14 H new ATOM 0 HD2 LYS A 48 1.099 9.686 0.018 1.00 12.35 H new ATOM 0 HD3 LYS A 48 0.143 10.376 1.314 1.00 12.35 H new ATOM 0 HE2 LYS A 48 2.862 9.011 1.598 1.00 52.33 H new ATOM 0 HE3 LYS A 48 2.538 10.725 1.767 1.00 52.33 H new ATOM 0 HZ1 LYS A 48 2.285 10.301 3.921 1.00 64.21 H new ATOM 0 HZ2 LYS A 48 0.810 9.552 3.538 1.00 64.21 H new ATOM 0 HZ3 LYS A 48 2.223 8.621 3.682 1.00 64.21 H new ATOM 814 N ASN A 49 -3.940 9.121 -1.324 1.00 1.23 N ATOM 815 CA ASN A 49 -5.053 8.704 -2.242 1.00 0.33 C ATOM 816 C ASN A 49 -4.795 7.315 -2.925 1.00 73.32 C ATOM 817 O ASN A 49 -3.640 6.970 -3.181 1.00 21.43 O ATOM 818 CB ASN A 49 -5.295 9.795 -3.323 1.00 42.35 C ATOM 819 CG ASN A 49 -5.814 11.113 -2.742 1.00 15.11 C ATOM 820 OD1 ASN A 49 -7.012 11.308 -2.576 1.00 34.21 O ATOM 821 ND2 ASN A 49 -4.924 12.034 -2.448 1.00 21.44 N ATOM 0 H ASN A 49 -3.627 10.080 -1.476 1.00 1.23 H new ATOM 0 HA ASN A 49 -5.944 8.592 -1.625 1.00 0.33 H new ATOM 0 HB2 ASN A 49 -4.363 9.982 -3.856 1.00 42.35 H new ATOM 0 HB3 ASN A 49 -6.011 9.420 -4.054 1.00 42.35 H new ATOM 0 HD21 ASN A 49 -5.226 12.933 -2.073 1.00 21.44 H new ATOM 0 HD22 ASN A 49 -3.932 11.849 -2.595 1.00 21.44 H new ATOM 828 N PRO A 50 -5.875 6.501 -3.231 1.00 74.51 N ATOM 829 CA PRO A 50 -5.733 5.062 -3.644 1.00 70.25 C ATOM 830 C PRO A 50 -4.776 4.813 -4.845 1.00 62.42 C ATOM 831 O PRO A 50 -4.124 3.769 -4.905 1.00 44.02 O ATOM 832 CB PRO A 50 -7.196 4.641 -3.985 1.00 23.33 C ATOM 833 CG PRO A 50 -7.928 5.935 -4.190 1.00 62.31 C ATOM 834 CD PRO A 50 -7.311 6.893 -3.205 1.00 3.21 C ATOM 0 HA PRO A 50 -5.270 4.477 -2.849 1.00 70.25 H new ATOM 0 HB2 PRO A 50 -7.231 4.020 -4.880 1.00 23.33 H new ATOM 0 HB3 PRO A 50 -7.639 4.059 -3.177 1.00 23.33 H new ATOM 0 HG2 PRO A 50 -7.816 6.294 -5.213 1.00 62.31 H new ATOM 0 HG3 PRO A 50 -8.996 5.817 -4.009 1.00 62.31 H new ATOM 0 HD2 PRO A 50 -7.454 7.931 -3.505 1.00 3.21 H new ATOM 0 HD3 PRO A 50 -7.743 6.786 -2.210 1.00 3.21 H new ATOM 842 N ASN A 51 -4.693 5.788 -5.782 1.00 33.11 N ATOM 843 CA ASN A 51 -3.796 5.702 -6.973 1.00 64.31 C ATOM 844 C ASN A 51 -2.302 5.660 -6.558 1.00 71.10 C ATOM 845 O ASN A 51 -1.505 4.920 -7.145 1.00 65.12 O ATOM 846 CB ASN A 51 -4.033 6.894 -7.934 1.00 62.43 C ATOM 847 CG ASN A 51 -5.501 7.067 -8.322 1.00 52.41 C ATOM 848 OD1 ASN A 51 -5.982 6.454 -9.265 1.00 43.14 O ATOM 849 ND2 ASN A 51 -6.224 7.917 -7.613 1.00 74.34 N ATOM 0 H ASN A 51 -5.237 6.650 -5.740 1.00 33.11 H new ATOM 0 HA ASN A 51 -4.039 4.773 -7.489 1.00 64.31 H new ATOM 0 HB2 ASN A 51 -3.678 7.810 -7.462 1.00 62.43 H new ATOM 0 HB3 ASN A 51 -3.439 6.749 -8.837 1.00 62.43 H new ATOM 0 HD21 ASN A 51 -7.204 8.073 -7.848 1.00 74.34 H new ATOM 0 HD22 ASN A 51 -5.802 8.417 -6.831 1.00 74.34 H new ATOM 856 N GLN A 52 -1.962 6.456 -5.521 1.00 23.44 N ATOM 857 CA GLN A 52 -0.595 6.532 -4.947 1.00 51.04 C ATOM 858 C GLN A 52 -0.180 5.153 -4.363 1.00 64.21 C ATOM 859 O GLN A 52 0.954 4.683 -4.542 1.00 22.30 O ATOM 860 CB GLN A 52 -0.524 7.615 -3.811 1.00 14.33 C ATOM 861 CG GLN A 52 -1.212 8.970 -4.109 1.00 4.32 C ATOM 862 CD GLN A 52 -0.664 9.694 -5.332 1.00 75.31 C ATOM 863 OE1 GLN A 52 -1.147 9.514 -6.441 1.00 23.34 O ATOM 864 NE2 GLN A 52 0.352 10.513 -5.146 1.00 13.42 N ATOM 0 H GLN A 52 -2.630 7.069 -5.054 1.00 23.44 H new ATOM 0 HA GLN A 52 0.089 6.812 -5.748 1.00 51.04 H new ATOM 0 HB2 GLN A 52 -0.971 7.195 -2.910 1.00 14.33 H new ATOM 0 HB3 GLN A 52 0.525 7.806 -3.586 1.00 14.33 H new ATOM 0 HG2 GLN A 52 -2.279 8.799 -4.250 1.00 4.32 H new ATOM 0 HG3 GLN A 52 -1.105 9.618 -3.239 1.00 4.32 H new ATOM 0 HE21 GLN A 52 0.736 10.645 -4.210 1.00 13.42 H new ATOM 0 HE22 GLN A 52 0.754 11.015 -5.938 1.00 13.42 H new ATOM 873 N VAL A 53 -1.146 4.538 -3.659 1.00 35.25 N ATOM 874 CA VAL A 53 -0.978 3.245 -2.965 1.00 74.25 C ATOM 875 C VAL A 53 -0.815 2.073 -3.967 1.00 75.33 C ATOM 876 O VAL A 53 0.036 1.200 -3.780 1.00 74.34 O ATOM 877 CB VAL A 53 -2.207 2.970 -2.016 1.00 74.22 C ATOM 878 CG1 VAL A 53 -2.042 1.646 -1.239 1.00 32.51 C ATOM 879 CG2 VAL A 53 -2.450 4.157 -1.044 1.00 35.21 C ATOM 0 H VAL A 53 -2.082 4.930 -3.553 1.00 35.25 H new ATOM 0 HA VAL A 53 -0.067 3.308 -2.370 1.00 74.25 H new ATOM 0 HB VAL A 53 -3.087 2.872 -2.652 1.00 74.22 H new ATOM 0 HG11 VAL A 53 -2.908 1.491 -0.596 1.00 32.51 H new ATOM 0 HG12 VAL A 53 -1.961 0.818 -1.944 1.00 32.51 H new ATOM 0 HG13 VAL A 53 -1.140 1.693 -0.628 1.00 32.51 H new ATOM 0 HG21 VAL A 53 -3.304 3.935 -0.404 1.00 35.21 H new ATOM 0 HG22 VAL A 53 -1.564 4.309 -0.427 1.00 35.21 H new ATOM 0 HG23 VAL A 53 -2.652 5.061 -1.618 1.00 35.21 H new ATOM 889 N SER A 54 -1.638 2.088 -5.034 1.00 14.22 N ATOM 890 CA SER A 54 -1.677 1.022 -6.068 1.00 22.22 C ATOM 891 C SER A 54 -0.352 0.909 -6.864 1.00 10.12 C ATOM 892 O SER A 54 0.059 -0.198 -7.234 1.00 21.03 O ATOM 893 CB SER A 54 -2.852 1.268 -7.039 1.00 54.01 C ATOM 894 OG SER A 54 -4.093 1.253 -6.352 1.00 11.32 O ATOM 0 H SER A 54 -2.301 2.843 -5.208 1.00 14.22 H new ATOM 0 HA SER A 54 -1.818 0.077 -5.543 1.00 22.22 H new ATOM 0 HB2 SER A 54 -2.721 2.228 -7.538 1.00 54.01 H new ATOM 0 HB3 SER A 54 -2.853 0.503 -7.815 1.00 54.01 H new ATOM 0 HG SER A 54 -4.188 2.077 -5.829 1.00 11.32 H new ATOM 900 N GLU A 55 0.303 2.061 -7.133 1.00 72.32 N ATOM 901 CA GLU A 55 1.638 2.095 -7.794 1.00 2.43 C ATOM 902 C GLU A 55 2.705 1.414 -6.921 1.00 34.24 C ATOM 903 O GLU A 55 3.468 0.573 -7.401 1.00 13.10 O ATOM 904 CB GLU A 55 2.039 3.558 -8.118 1.00 22.43 C ATOM 905 CG GLU A 55 1.070 4.256 -9.081 1.00 60.25 C ATOM 906 CD GLU A 55 1.492 5.688 -9.423 1.00 5.21 C ATOM 907 OE1 GLU A 55 1.226 6.599 -8.617 1.00 62.22 O ATOM 908 OE2 GLU A 55 2.096 5.908 -10.497 1.00 13.11 O ATOM 0 H GLU A 55 -0.068 2.983 -6.904 1.00 72.32 H new ATOM 0 HA GLU A 55 1.572 1.539 -8.729 1.00 2.43 H new ATOM 0 HB2 GLU A 55 2.090 4.127 -7.190 1.00 22.43 H new ATOM 0 HB3 GLU A 55 3.039 3.565 -8.552 1.00 22.43 H new ATOM 0 HG2 GLU A 55 0.999 3.675 -10.000 1.00 60.25 H new ATOM 0 HG3 GLU A 55 0.075 4.273 -8.637 1.00 60.25 H new ATOM 915 N ARG A 56 2.716 1.761 -5.622 1.00 75.32 N ATOM 916 CA ARG A 56 3.652 1.170 -4.644 1.00 74.11 C ATOM 917 C ARG A 56 3.327 -0.302 -4.324 1.00 41.10 C ATOM 918 O ARG A 56 4.229 -1.049 -3.998 1.00 20.22 O ATOM 919 CB ARG A 56 3.713 2.011 -3.352 1.00 64.41 C ATOM 920 CG ARG A 56 4.480 3.332 -3.517 1.00 23.24 C ATOM 921 CD ARG A 56 5.971 3.129 -3.864 1.00 71.32 C ATOM 922 NE ARG A 56 6.713 4.411 -3.869 1.00 14.13 N ATOM 923 CZ ARG A 56 7.945 4.589 -3.432 1.00 12.52 C ATOM 924 NH1 ARG A 56 8.686 3.587 -3.065 1.00 2.04 N ATOM 925 NH2 ARG A 56 8.438 5.784 -3.396 1.00 65.21 N ATOM 0 H ARG A 56 2.083 2.453 -5.221 1.00 75.32 H new ATOM 0 HA ARG A 56 4.636 1.182 -5.112 1.00 74.11 H new ATOM 0 HB2 ARG A 56 2.697 2.228 -3.021 1.00 64.41 H new ATOM 0 HB3 ARG A 56 4.185 1.422 -2.566 1.00 64.41 H new ATOM 0 HG2 ARG A 56 4.008 3.923 -4.302 1.00 23.24 H new ATOM 0 HG3 ARG A 56 4.403 3.907 -2.594 1.00 23.24 H new ATOM 0 HD2 ARG A 56 6.423 2.450 -3.141 1.00 71.32 H new ATOM 0 HD3 ARG A 56 6.056 2.656 -4.842 1.00 71.32 H new ATOM 0 HE ARG A 56 6.229 5.227 -4.243 1.00 14.13 H new ATOM 0 HH11 ARG A 56 8.318 2.637 -3.111 1.00 2.04 H new ATOM 0 HH12 ARG A 56 9.636 3.751 -2.731 1.00 2.04 H new ATOM 0 HH21 ARG A 56 7.875 6.577 -3.704 1.00 65.21 H new ATOM 0 HH22 ARG A 56 9.389 5.933 -3.060 1.00 65.21 H new ATOM 939 N PHE A 57 2.054 -0.705 -4.442 1.00 51.34 N ATOM 940 CA PHE A 57 1.631 -2.118 -4.264 1.00 72.40 C ATOM 941 C PHE A 57 2.407 -3.048 -5.228 1.00 54.33 C ATOM 942 O PHE A 57 3.091 -3.984 -4.800 1.00 34.40 O ATOM 943 CB PHE A 57 0.096 -2.234 -4.495 1.00 23.43 C ATOM 944 CG PHE A 57 -0.448 -3.666 -4.606 1.00 32.54 C ATOM 945 CD1 PHE A 57 -0.237 -4.589 -3.587 1.00 25.01 C ATOM 946 CD2 PHE A 57 -1.169 -4.086 -5.729 1.00 34.43 C ATOM 947 CE1 PHE A 57 -0.725 -5.881 -3.680 1.00 72.54 C ATOM 948 CE2 PHE A 57 -1.659 -5.377 -5.819 1.00 52.14 C ATOM 949 CZ PHE A 57 -1.434 -6.277 -4.796 1.00 64.04 C ATOM 0 H PHE A 57 1.286 -0.071 -4.662 1.00 51.34 H new ATOM 0 HA PHE A 57 1.860 -2.433 -3.246 1.00 72.40 H new ATOM 0 HB2 PHE A 57 -0.417 -1.732 -3.675 1.00 23.43 H new ATOM 0 HB3 PHE A 57 -0.159 -1.695 -5.408 1.00 23.43 H new ATOM 0 HD1 PHE A 57 0.317 -4.293 -2.708 1.00 25.01 H new ATOM 0 HD2 PHE A 57 -1.346 -3.392 -6.538 1.00 34.43 H new ATOM 0 HE1 PHE A 57 -0.550 -6.581 -2.877 1.00 72.54 H new ATOM 0 HE2 PHE A 57 -2.219 -5.681 -6.691 1.00 52.14 H new ATOM 0 HZ PHE A 57 -1.811 -7.286 -4.869 1.00 64.04 H new ATOM 959 N GLN A 58 2.323 -2.725 -6.522 1.00 11.20 N ATOM 960 CA GLN A 58 2.964 -3.503 -7.606 1.00 55.30 C ATOM 961 C GLN A 58 4.508 -3.328 -7.601 1.00 4.34 C ATOM 962 O GLN A 58 5.255 -4.215 -8.034 1.00 54.00 O ATOM 963 CB GLN A 58 2.354 -3.063 -8.962 1.00 51.30 C ATOM 964 CG GLN A 58 0.806 -3.061 -8.967 1.00 70.10 C ATOM 965 CD GLN A 58 0.182 -2.683 -10.318 1.00 65.15 C ATOM 966 OE1 GLN A 58 0.756 -1.932 -11.101 1.00 12.02 O ATOM 967 NE2 GLN A 58 -1.000 -3.190 -10.598 1.00 12.43 N ATOM 0 H GLN A 58 1.806 -1.912 -6.857 1.00 11.20 H new ATOM 0 HA GLN A 58 2.772 -4.564 -7.446 1.00 55.30 H new ATOM 0 HB2 GLN A 58 2.712 -2.063 -9.206 1.00 51.30 H new ATOM 0 HB3 GLN A 58 2.712 -3.730 -9.747 1.00 51.30 H new ATOM 0 HG2 GLN A 58 0.452 -4.051 -8.680 1.00 70.10 H new ATOM 0 HG3 GLN A 58 0.452 -2.363 -8.208 1.00 70.10 H new ATOM 0 HE21 GLN A 58 -1.459 -3.812 -9.932 1.00 12.43 H new ATOM 0 HE22 GLN A 58 -1.457 -2.961 -11.481 1.00 12.43 H new ATOM 976 N GLN A 59 4.951 -2.181 -7.065 1.00 21.13 N ATOM 977 CA GLN A 59 6.378 -1.803 -6.936 1.00 45.14 C ATOM 978 C GLN A 59 7.048 -2.658 -5.822 1.00 74.32 C ATOM 979 O GLN A 59 8.185 -3.115 -5.964 1.00 23.24 O ATOM 980 CB GLN A 59 6.429 -0.266 -6.635 1.00 72.05 C ATOM 981 CG GLN A 59 7.781 0.469 -6.826 1.00 40.34 C ATOM 982 CD GLN A 59 8.741 0.364 -5.632 1.00 64.11 C ATOM 983 OE1 GLN A 59 8.695 1.176 -4.710 1.00 4.01 O ATOM 984 NE2 GLN A 59 9.611 -0.622 -5.633 1.00 30.54 N ATOM 0 H GLN A 59 4.318 -1.470 -6.699 1.00 21.13 H new ATOM 0 HA GLN A 59 6.936 -2.000 -7.852 1.00 45.14 H new ATOM 0 HB2 GLN A 59 5.690 0.223 -7.270 1.00 72.05 H new ATOM 0 HB3 GLN A 59 6.111 -0.117 -5.603 1.00 72.05 H new ATOM 0 HG2 GLN A 59 8.276 0.067 -7.710 1.00 40.34 H new ATOM 0 HG3 GLN A 59 7.582 1.522 -7.024 1.00 40.34 H new ATOM 0 HE21 GLN A 59 9.631 -1.284 -6.409 1.00 30.54 H new ATOM 0 HE22 GLN A 59 10.266 -0.725 -4.858 1.00 30.54 H new ATOM 993 N LEU A 60 6.289 -2.890 -4.736 1.00 71.02 N ATOM 994 CA LEU A 60 6.701 -3.718 -3.579 1.00 14.43 C ATOM 995 C LEU A 60 6.677 -5.224 -3.917 1.00 72.03 C ATOM 996 O LEU A 60 7.523 -5.979 -3.439 1.00 31.34 O ATOM 997 CB LEU A 60 5.757 -3.434 -2.386 1.00 54.03 C ATOM 998 CG LEU A 60 5.956 -2.065 -1.655 1.00 25.22 C ATOM 999 CD1 LEU A 60 4.722 -1.715 -0.794 1.00 12.21 C ATOM 1000 CD2 LEU A 60 7.256 -2.067 -0.804 1.00 51.31 C ATOM 0 H LEU A 60 5.352 -2.501 -4.632 1.00 71.02 H new ATOM 0 HA LEU A 60 7.726 -3.454 -3.319 1.00 14.43 H new ATOM 0 HB2 LEU A 60 4.729 -3.484 -2.744 1.00 54.03 H new ATOM 0 HB3 LEU A 60 5.880 -4.233 -1.655 1.00 54.03 H new ATOM 0 HG LEU A 60 6.062 -1.291 -2.415 1.00 25.22 H new ATOM 0 HD11 LEU A 60 4.885 -0.759 -0.296 1.00 12.21 H new ATOM 0 HD12 LEU A 60 3.841 -1.646 -1.432 1.00 12.21 H new ATOM 0 HD13 LEU A 60 4.568 -2.492 -0.046 1.00 12.21 H new ATOM 0 HD21 LEU A 60 7.368 -1.103 -0.308 1.00 51.31 H new ATOM 0 HD22 LEU A 60 7.199 -2.856 -0.054 1.00 51.31 H new ATOM 0 HD23 LEU A 60 8.115 -2.243 -1.452 1.00 51.31 H new ATOM 1012 N MET A 61 5.676 -5.648 -4.718 1.00 30.32 N ATOM 1013 CA MET A 61 5.580 -7.044 -5.221 1.00 54.34 C ATOM 1014 C MET A 61 6.760 -7.389 -6.160 1.00 22.42 C ATOM 1015 O MET A 61 7.168 -8.551 -6.272 1.00 43.54 O ATOM 1016 CB MET A 61 4.228 -7.267 -5.947 1.00 22.11 C ATOM 1017 CG MET A 61 2.961 -7.194 -5.061 1.00 65.34 C ATOM 1018 SD MET A 61 2.774 -8.590 -3.911 1.00 21.13 S ATOM 1019 CE MET A 61 3.688 -8.077 -2.452 1.00 14.21 C ATOM 0 H MET A 61 4.918 -5.044 -5.034 1.00 30.32 H new ATOM 0 HA MET A 61 5.632 -7.712 -4.361 1.00 54.34 H new ATOM 0 HB2 MET A 61 4.137 -6.523 -6.739 1.00 22.11 H new ATOM 0 HB3 MET A 61 4.254 -8.244 -6.429 1.00 22.11 H new ATOM 0 HG2 MET A 61 2.985 -6.267 -4.488 1.00 65.34 H new ATOM 0 HG3 MET A 61 2.083 -7.148 -5.705 1.00 65.34 H new ATOM 0 HE1 MET A 61 4.445 -8.824 -2.216 1.00 14.21 H new ATOM 0 HE2 MET A 61 4.171 -7.119 -2.644 1.00 14.21 H new ATOM 0 HE3 MET A 61 3.003 -7.976 -1.610 1.00 14.21 H new