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 18 THR OG1 : rot -71:sc= 0.31 USER MOD Set 1.2: A 20 ASN : amide:sc= -0.101 X(o=0.21,f=0.27) USER MOD Single : A 29 CYS SG : rot 83:sc= 0.942 USER MOD Single : A 30 GLN : amide:sc= -0.0287 X(o=-0.029,f=-0.029) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= 0.169 (180deg=0.000174) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 164:sc= 0.41 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0498) 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 X(o=0,f=-0.11) USER MOD Single : A 52 GLN : amide:sc= -0.409 K(o=-0.41,f=-4.2!) USER MOD Single : A 54 SER OG : rot -26:sc= 0.395 USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 59 GLN : amide:sc= 0.244 K(o=0.24,f=-1.7) USER MOD Single : A 61 MET CE :methyl 171:sc= 0 (180deg=-0.125) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.051 8.388 0.439 1.00 23.24 N ATOM 285 CA TRP A 17 6.828 7.046 1.035 1.00 35.15 C ATOM 286 C TRP A 17 7.905 6.744 2.101 1.00 35.24 C ATOM 287 O TRP A 17 9.062 7.166 1.960 1.00 43.42 O ATOM 288 CB TRP A 17 6.875 5.932 -0.055 1.00 2.45 C ATOM 289 CG TRP A 17 5.727 5.965 -1.041 1.00 3.43 C ATOM 290 CD1 TRP A 17 5.758 6.357 -2.352 1.00 12.41 C ATOM 291 CD2 TRP A 17 4.373 5.581 -0.776 1.00 33.14 C ATOM 292 NE1 TRP A 17 4.513 6.228 -2.911 1.00 14.51 N ATOM 293 CE2 TRP A 17 3.644 5.765 -1.962 1.00 20.42 C ATOM 294 CE3 TRP A 17 3.711 5.101 0.354 1.00 71.10 C ATOM 295 CZ2 TRP A 17 2.287 5.475 -2.056 1.00 34.53 C ATOM 296 CZ3 TRP A 17 2.366 4.818 0.264 1.00 74.54 C ATOM 297 CH2 TRP A 17 1.662 5.007 -0.933 1.00 75.33 C ATOM 0 HA TRP A 17 5.841 7.053 1.497 1.00 35.15 H new ATOM 0 HB2 TRP A 17 7.812 6.020 -0.605 1.00 2.45 H new ATOM 0 HB3 TRP A 17 6.885 4.960 0.438 1.00 2.45 H new ATOM 0 HD1 TRP A 17 6.635 6.716 -2.870 1.00 12.41 H new ATOM 0 HE1 TRP A 17 4.273 6.443 -3.879 1.00 14.51 H new ATOM 0 HE3 TRP A 17 4.243 4.954 1.282 1.00 71.10 H new ATOM 0 HZ2 TRP A 17 1.747 5.614 -2.981 1.00 34.53 H new ATOM 0 HZ3 TRP A 17 1.844 4.443 1.132 1.00 74.54 H new ATOM 0 HH2 TRP A 17 0.607 4.779 -0.969 1.00 75.33 H new ATOM 308 N THR A 18 7.520 6.018 3.167 1.00 25.24 N ATOM 309 CA THR A 18 8.480 5.469 4.167 1.00 14.14 C ATOM 310 C THR A 18 8.321 3.940 4.237 1.00 51.13 C ATOM 311 O THR A 18 7.266 3.408 3.894 1.00 2.21 O ATOM 312 CB THR A 18 8.289 6.061 5.620 1.00 23.25 C ATOM 313 OG1 THR A 18 7.117 5.511 6.259 1.00 31.24 O ATOM 314 CG2 THR A 18 8.188 7.600 5.611 1.00 71.12 C ATOM 0 H THR A 18 6.546 5.792 3.366 1.00 25.24 H new ATOM 0 HA THR A 18 9.476 5.757 3.830 1.00 14.14 H new ATOM 0 HB THR A 18 9.176 5.777 6.186 1.00 23.25 H new ATOM 0 HG1 THR A 18 6.312 5.868 5.829 1.00 31.24 H new ATOM 0 HG21 THR A 18 8.057 7.962 6.631 1.00 71.12 H new ATOM 0 HG22 THR A 18 9.101 8.022 5.190 1.00 71.12 H new ATOM 0 HG23 THR A 18 7.334 7.905 5.006 1.00 71.12 H new ATOM 322 N ARG A 19 9.364 3.244 4.717 1.00 43.21 N ATOM 323 CA ARG A 19 9.346 1.768 4.920 1.00 31.54 C ATOM 324 C ARG A 19 8.298 1.322 5.973 1.00 72.02 C ATOM 325 O ARG A 19 7.925 0.145 6.027 1.00 52.15 O ATOM 326 CB ARG A 19 10.764 1.270 5.290 1.00 63.22 C ATOM 327 CG ARG A 19 11.388 1.963 6.526 1.00 60.21 C ATOM 328 CD ARG A 19 12.924 1.946 6.494 1.00 35.30 C ATOM 329 NE ARG A 19 13.438 2.623 5.279 1.00 52.33 N ATOM 330 CZ ARG A 19 14.483 3.418 5.220 1.00 23.35 C ATOM 331 NH1 ARG A 19 15.182 3.698 6.274 1.00 13.22 N ATOM 332 NH2 ARG A 19 14.816 3.936 4.085 1.00 33.34 N ATOM 0 H ARG A 19 10.249 3.680 4.978 1.00 43.21 H new ATOM 0 HA ARG A 19 9.042 1.309 3.979 1.00 31.54 H new ATOM 0 HB2 ARG A 19 10.721 0.197 5.475 1.00 63.22 H new ATOM 0 HB3 ARG A 19 11.422 1.420 4.434 1.00 63.22 H new ATOM 0 HG2 ARG A 19 11.040 2.995 6.575 1.00 60.21 H new ATOM 0 HG3 ARG A 19 11.041 1.466 7.432 1.00 60.21 H new ATOM 0 HD2 ARG A 19 13.315 2.440 7.383 1.00 35.30 H new ATOM 0 HD3 ARG A 19 13.280 0.916 6.519 1.00 35.30 H new ATOM 0 HE ARG A 19 12.934 2.456 4.408 1.00 52.33 H new ATOM 0 HH11 ARG A 19 14.926 3.298 7.177 1.00 13.22 H new ATOM 0 HH12 ARG A 19 15.989 4.318 6.201 1.00 13.22 H new ATOM 0 HH21 ARG A 19 14.270 3.726 3.249 1.00 33.34 H new ATOM 0 HH22 ARG A 19 15.625 4.555 4.024 1.00 33.34 H new ATOM 346 N ASN A 20 7.854 2.271 6.821 1.00 60.43 N ATOM 347 CA ASN A 20 6.722 2.060 7.749 1.00 11.51 C ATOM 348 C ASN A 20 5.405 1.933 6.947 1.00 44.12 C ATOM 349 O ASN A 20 4.620 1.020 7.184 1.00 74.24 O ATOM 350 CB ASN A 20 6.619 3.221 8.766 1.00 51.34 C ATOM 351 CG ASN A 20 7.937 3.468 9.497 1.00 14.03 C ATOM 352 OD1 ASN A 20 8.222 2.855 10.518 1.00 33.11 O ATOM 353 ND2 ASN A 20 8.747 4.368 8.976 1.00 10.33 N ATOM 0 H ASN A 20 8.267 3.202 6.883 1.00 60.43 H new ATOM 0 HA ASN A 20 6.895 1.138 8.304 1.00 11.51 H new ATOM 0 HB2 ASN A 20 6.318 4.131 8.247 1.00 51.34 H new ATOM 0 HB3 ASN A 20 5.839 2.996 9.493 1.00 51.34 H new ATOM 0 HD21 ASN A 20 9.640 4.571 9.425 1.00 10.33 H new ATOM 0 HD22 ASN A 20 8.480 4.862 8.124 1.00 10.33 H new ATOM 360 N ASP A 21 5.201 2.860 5.982 1.00 73.54 N ATOM 361 CA ASP A 21 4.030 2.846 5.059 1.00 13.04 C ATOM 362 C ASP A 21 4.030 1.581 4.175 1.00 63.03 C ATOM 363 O ASP A 21 2.989 0.947 3.976 1.00 2.44 O ATOM 364 CB ASP A 21 4.028 4.110 4.154 1.00 13.12 C ATOM 365 CG ASP A 21 3.994 5.425 4.944 1.00 1.54 C ATOM 366 OD1 ASP A 21 3.194 5.538 5.904 1.00 5.22 O ATOM 367 OD2 ASP A 21 4.767 6.354 4.615 1.00 74.50 O ATOM 0 H ASP A 21 5.839 3.639 5.817 1.00 73.54 H new ATOM 0 HA ASP A 21 3.130 2.843 5.674 1.00 13.04 H new ATOM 0 HB2 ASP A 21 4.916 4.097 3.522 1.00 13.12 H new ATOM 0 HB3 ASP A 21 3.164 4.071 3.490 1.00 13.12 H new ATOM 372 N ASP A 22 5.225 1.249 3.660 1.00 1.42 N ATOM 373 CA ASP A 22 5.490 0.033 2.861 1.00 3.42 C ATOM 374 C ASP A 22 5.097 -1.256 3.628 1.00 42.33 C ATOM 375 O ASP A 22 4.489 -2.173 3.059 1.00 61.12 O ATOM 376 CB ASP A 22 6.999 -0.002 2.482 1.00 61.11 C ATOM 377 CG ASP A 22 7.483 1.184 1.615 1.00 12.21 C ATOM 378 OD1 ASP A 22 6.653 1.948 1.082 1.00 64.22 O ATOM 379 OD2 ASP A 22 8.721 1.338 1.449 1.00 13.23 O ATOM 0 H ASP A 22 6.054 1.829 3.788 1.00 1.42 H new ATOM 0 HA ASP A 22 4.878 0.069 1.960 1.00 3.42 H new ATOM 0 HB2 ASP A 22 7.588 -0.026 3.399 1.00 61.11 H new ATOM 0 HB3 ASP A 22 7.203 -0.930 1.948 1.00 61.11 H new ATOM 384 N ARG A 23 5.448 -1.286 4.933 1.00 30.43 N ATOM 385 CA ARG A 23 5.076 -2.386 5.855 1.00 5.40 C ATOM 386 C ARG A 23 3.541 -2.503 5.983 1.00 52.53 C ATOM 387 O ARG A 23 2.993 -3.598 5.893 1.00 54.15 O ATOM 388 CB ARG A 23 5.714 -2.159 7.261 1.00 13.34 C ATOM 389 CG ARG A 23 5.365 -3.234 8.327 1.00 13.21 C ATOM 390 CD ARG A 23 5.973 -2.927 9.714 1.00 60.34 C ATOM 391 NE ARG A 23 7.449 -2.892 9.690 1.00 10.03 N ATOM 392 CZ ARG A 23 8.235 -2.888 10.746 1.00 34.24 C ATOM 393 NH1 ARG A 23 7.763 -2.956 11.952 1.00 13.15 N ATOM 394 NH2 ARG A 23 9.513 -2.846 10.583 1.00 63.21 N ATOM 0 H ARG A 23 5.996 -0.550 5.378 1.00 30.43 H new ATOM 0 HA ARG A 23 5.459 -3.318 5.439 1.00 5.40 H new ATOM 0 HB2 ARG A 23 6.797 -2.120 7.149 1.00 13.34 H new ATOM 0 HB3 ARG A 23 5.397 -1.185 7.633 1.00 13.34 H new ATOM 0 HG2 ARG A 23 4.281 -3.308 8.419 1.00 13.21 H new ATOM 0 HG3 ARG A 23 5.723 -4.206 7.986 1.00 13.21 H new ATOM 0 HD2 ARG A 23 5.596 -1.968 10.068 1.00 60.34 H new ATOM 0 HD3 ARG A 23 5.642 -3.682 10.427 1.00 60.34 H new ATOM 0 HE ARG A 23 7.899 -2.869 8.775 1.00 10.03 H new ATOM 0 HH11 ARG A 23 6.756 -3.015 12.103 1.00 13.15 H new ATOM 0 HH12 ARG A 23 8.399 -2.951 12.750 1.00 13.15 H new ATOM 0 HH21 ARG A 23 9.906 -2.816 9.642 1.00 63.21 H new ATOM 0 HH22 ARG A 23 10.131 -2.842 11.395 1.00 63.21 H new ATOM 408 N VAL A 24 2.873 -1.344 6.162 1.00 52.03 N ATOM 409 CA VAL A 24 1.404 -1.254 6.352 1.00 71.43 C ATOM 410 C VAL A 24 0.621 -1.777 5.121 1.00 22.33 C ATOM 411 O VAL A 24 -0.368 -2.483 5.283 1.00 72.43 O ATOM 412 CB VAL A 24 0.971 0.224 6.699 1.00 31.03 C ATOM 413 CG1 VAL A 24 -0.570 0.387 6.767 1.00 61.25 C ATOM 414 CG2 VAL A 24 1.623 0.680 8.026 1.00 43.32 C ATOM 0 H VAL A 24 3.338 -0.436 6.179 1.00 52.03 H new ATOM 0 HA VAL A 24 1.152 -1.899 7.194 1.00 71.43 H new ATOM 0 HB VAL A 24 1.325 0.861 5.889 1.00 31.03 H new ATOM 0 HG11 VAL A 24 -0.816 1.421 7.009 1.00 61.25 H new ATOM 0 HG12 VAL A 24 -1.006 0.126 5.803 1.00 61.25 H new ATOM 0 HG13 VAL A 24 -0.972 -0.271 7.537 1.00 61.25 H new ATOM 0 HG21 VAL A 24 1.314 1.701 8.251 1.00 43.32 H new ATOM 0 HG22 VAL A 24 1.306 0.019 8.833 1.00 43.32 H new ATOM 0 HG23 VAL A 24 2.708 0.642 7.930 1.00 43.32 H new ATOM 424 N ILE A 25 1.078 -1.440 3.901 1.00 64.14 N ATOM 425 CA ILE A 25 0.441 -1.930 2.650 1.00 33.24 C ATOM 426 C ILE A 25 0.501 -3.478 2.571 1.00 2.13 C ATOM 427 O ILE A 25 -0.528 -4.137 2.409 1.00 2.31 O ATOM 428 CB ILE A 25 1.108 -1.296 1.376 1.00 3.23 C ATOM 429 CG1 ILE A 25 0.952 0.256 1.396 1.00 24.03 C ATOM 430 CG2 ILE A 25 0.517 -1.887 0.064 1.00 25.53 C ATOM 431 CD1 ILE A 25 1.780 0.991 0.353 1.00 72.42 C ATOM 0 H ILE A 25 1.883 -0.833 3.748 1.00 64.14 H new ATOM 0 HA ILE A 25 -0.604 -1.620 2.674 1.00 33.24 H new ATOM 0 HB ILE A 25 2.169 -1.544 1.399 1.00 3.23 H new ATOM 0 HG12 ILE A 25 -0.099 0.504 1.247 1.00 24.03 H new ATOM 0 HG13 ILE A 25 1.229 0.623 2.384 1.00 24.03 H new ATOM 0 HG21 ILE A 25 1.003 -1.424 -0.795 1.00 25.53 H new ATOM 0 HG22 ILE A 25 0.687 -2.963 0.041 1.00 25.53 H new ATOM 0 HG23 ILE A 25 -0.554 -1.688 0.025 1.00 25.53 H new ATOM 0 HD11 ILE A 25 1.608 2.064 0.442 1.00 72.42 H new ATOM 0 HD12 ILE A 25 2.837 0.779 0.512 1.00 72.42 H new ATOM 0 HD13 ILE A 25 1.489 0.658 -0.643 1.00 72.42 H new ATOM 443 N LEU A 26 1.719 -4.031 2.730 1.00 74.33 N ATOM 444 CA LEU A 26 1.957 -5.498 2.753 1.00 51.24 C ATOM 445 C LEU A 26 1.157 -6.204 3.881 1.00 41.21 C ATOM 446 O LEU A 26 0.645 -7.306 3.689 1.00 13.12 O ATOM 447 CB LEU A 26 3.478 -5.776 2.925 1.00 64.40 C ATOM 448 CG LEU A 26 4.394 -5.330 1.744 1.00 34.13 C ATOM 449 CD1 LEU A 26 5.889 -5.463 2.117 1.00 13.11 C ATOM 450 CD2 LEU A 26 4.055 -6.108 0.443 1.00 33.04 C ATOM 0 H LEU A 26 2.569 -3.479 2.846 1.00 74.33 H new ATOM 0 HA LEU A 26 1.608 -5.906 1.805 1.00 51.24 H new ATOM 0 HB2 LEU A 26 3.818 -5.275 3.831 1.00 64.40 H new ATOM 0 HB3 LEU A 26 3.616 -6.846 3.081 1.00 64.40 H new ATOM 0 HG LEU A 26 4.199 -4.275 1.550 1.00 34.13 H new ATOM 0 HD11 LEU A 26 6.504 -5.145 1.275 1.00 13.11 H new ATOM 0 HD12 LEU A 26 6.106 -4.836 2.982 1.00 13.11 H new ATOM 0 HD13 LEU A 26 6.113 -6.502 2.358 1.00 13.11 H new ATOM 0 HD21 LEU A 26 4.710 -5.775 -0.362 1.00 33.04 H new ATOM 0 HD22 LEU A 26 4.199 -7.176 0.609 1.00 33.04 H new ATOM 0 HD23 LEU A 26 3.017 -5.921 0.167 1.00 33.04 H new ATOM 462 N LEU A 27 1.040 -5.529 5.038 1.00 53.55 N ATOM 463 CA LEU A 27 0.419 -6.094 6.257 1.00 35.32 C ATOM 464 C LEU A 27 -1.125 -6.153 6.139 1.00 35.51 C ATOM 465 O LEU A 27 -1.726 -7.201 6.362 1.00 55.12 O ATOM 466 CB LEU A 27 0.853 -5.256 7.495 1.00 13.31 C ATOM 467 CG LEU A 27 0.483 -5.827 8.902 1.00 24.20 C ATOM 468 CD1 LEU A 27 1.064 -7.244 9.119 1.00 61.32 C ATOM 469 CD2 LEU A 27 0.921 -4.858 10.026 1.00 13.55 C ATOM 0 H LEU A 27 1.374 -4.573 5.158 1.00 53.55 H new ATOM 0 HA LEU A 27 0.766 -7.120 6.379 1.00 35.32 H new ATOM 0 HB2 LEU A 27 1.935 -5.128 7.455 1.00 13.31 H new ATOM 0 HB3 LEU A 27 0.411 -4.264 7.405 1.00 13.31 H new ATOM 0 HG LEU A 27 -0.602 -5.919 8.943 1.00 24.20 H new ATOM 0 HD11 LEU A 27 0.784 -7.604 10.109 1.00 61.32 H new ATOM 0 HD12 LEU A 27 0.668 -7.920 8.361 1.00 61.32 H new ATOM 0 HD13 LEU A 27 2.151 -7.208 9.040 1.00 61.32 H new ATOM 0 HD21 LEU A 27 0.652 -5.279 10.995 1.00 13.55 H new ATOM 0 HD22 LEU A 27 2.000 -4.712 9.981 1.00 13.55 H new ATOM 0 HD23 LEU A 27 0.420 -3.899 9.895 1.00 13.55 H new ATOM 481 N GLU A 28 -1.752 -5.025 5.757 1.00 12.15 N ATOM 482 CA GLU A 28 -3.233 -4.912 5.651 1.00 24.41 C ATOM 483 C GLU A 28 -3.786 -5.640 4.403 1.00 1.14 C ATOM 484 O GLU A 28 -4.985 -5.925 4.327 1.00 54.11 O ATOM 485 CB GLU A 28 -3.696 -3.430 5.674 1.00 42.03 C ATOM 486 CG GLU A 28 -3.146 -2.601 6.862 1.00 42.34 C ATOM 487 CD GLU A 28 -3.228 -3.316 8.226 1.00 53.41 C ATOM 488 OE1 GLU A 28 -4.346 -3.560 8.726 1.00 25.01 O ATOM 489 OE2 GLU A 28 -2.171 -3.662 8.794 1.00 22.53 O ATOM 0 H GLU A 28 -1.257 -4.167 5.513 1.00 12.15 H new ATOM 0 HA GLU A 28 -3.646 -5.409 6.529 1.00 24.41 H new ATOM 0 HB2 GLU A 28 -3.390 -2.953 4.743 1.00 42.03 H new ATOM 0 HB3 GLU A 28 -4.785 -3.404 5.703 1.00 42.03 H new ATOM 0 HG2 GLU A 28 -2.106 -2.345 6.661 1.00 42.34 H new ATOM 0 HG3 GLU A 28 -3.699 -1.663 6.922 1.00 42.34 H new ATOM 496 N CYS A 29 -2.905 -5.912 3.422 1.00 34.14 N ATOM 497 CA CYS A 29 -3.208 -6.852 2.310 1.00 43.31 C ATOM 498 C CYS A 29 -3.366 -8.305 2.834 1.00 52.55 C ATOM 499 O CYS A 29 -4.104 -9.104 2.260 1.00 14.41 O ATOM 500 CB CYS A 29 -2.129 -6.785 1.202 1.00 43.03 C ATOM 501 SG CYS A 29 -2.151 -5.253 0.237 1.00 43.10 S ATOM 0 H CYS A 29 -1.975 -5.497 3.371 1.00 34.14 H new ATOM 0 HA CYS A 29 -4.157 -6.543 1.871 1.00 43.31 H new ATOM 0 HB2 CYS A 29 -1.146 -6.899 1.660 1.00 43.03 H new ATOM 0 HB3 CYS A 29 -2.265 -7.629 0.526 1.00 43.03 H new ATOM 0 HG CYS A 29 -1.497 -4.329 0.875 1.00 43.10 H new ATOM 507 N GLN A 30 -2.649 -8.638 3.928 1.00 34.43 N ATOM 508 CA GLN A 30 -2.776 -9.951 4.609 1.00 72.42 C ATOM 509 C GLN A 30 -3.995 -9.987 5.576 1.00 23.33 C ATOM 510 O GLN A 30 -4.516 -11.070 5.870 1.00 35.22 O ATOM 511 CB GLN A 30 -1.461 -10.305 5.355 1.00 15.52 C ATOM 512 CG GLN A 30 -0.205 -10.331 4.455 1.00 33.33 C ATOM 513 CD GLN A 30 -0.315 -11.299 3.269 1.00 33.22 C ATOM 514 OE1 GLN A 30 -0.745 -10.927 2.182 1.00 34.15 O ATOM 515 NE2 GLN A 30 0.053 -12.545 3.469 1.00 72.14 N ATOM 0 H GLN A 30 -1.971 -8.013 4.364 1.00 34.43 H new ATOM 0 HA GLN A 30 -2.954 -10.706 3.843 1.00 72.42 H new ATOM 0 HB2 GLN A 30 -1.305 -9.581 6.155 1.00 15.52 H new ATOM 0 HB3 GLN A 30 -1.576 -11.281 5.826 1.00 15.52 H new ATOM 0 HG2 GLN A 30 -0.020 -9.326 4.076 1.00 33.33 H new ATOM 0 HG3 GLN A 30 0.659 -10.608 5.060 1.00 33.33 H new ATOM 0 HE21 GLN A 30 0.408 -12.832 4.381 1.00 72.14 H new ATOM 0 HE22 GLN A 30 -0.016 -13.225 2.712 1.00 72.14 H new ATOM 524 N LYS A 31 -4.439 -8.803 6.068 1.00 10.42 N ATOM 525 CA LYS A 31 -5.727 -8.667 6.812 1.00 1.33 C ATOM 526 C LYS A 31 -6.938 -8.815 5.848 1.00 11.40 C ATOM 527 O LYS A 31 -7.623 -9.843 5.832 1.00 4.11 O ATOM 528 CB LYS A 31 -5.830 -7.290 7.569 1.00 50.14 C ATOM 529 CG LYS A 31 -5.133 -7.200 8.947 1.00 63.53 C ATOM 530 CD LYS A 31 -3.594 -7.286 8.886 1.00 12.43 C ATOM 531 CE LYS A 31 -2.940 -6.996 10.248 1.00 54.11 C ATOM 532 NZ LYS A 31 -3.268 -5.633 10.744 1.00 23.33 N ATOM 0 H LYS A 31 -3.928 -7.926 5.965 1.00 10.42 H new ATOM 0 HA LYS A 31 -5.748 -9.467 7.553 1.00 1.33 H new ATOM 0 HB2 LYS A 31 -5.412 -6.516 6.925 1.00 50.14 H new ATOM 0 HB3 LYS A 31 -6.886 -7.055 7.706 1.00 50.14 H new ATOM 0 HG2 LYS A 31 -5.414 -6.261 9.423 1.00 63.53 H new ATOM 0 HG3 LYS A 31 -5.505 -8.003 9.583 1.00 63.53 H new ATOM 0 HD2 LYS A 31 -3.301 -8.280 8.549 1.00 12.43 H new ATOM 0 HD3 LYS A 31 -3.221 -6.576 8.148 1.00 12.43 H new ATOM 0 HE2 LYS A 31 -3.273 -7.736 10.975 1.00 54.11 H new ATOM 0 HE3 LYS A 31 -1.858 -7.099 10.160 1.00 54.11 H new ATOM 0 HZ1 LYS A 31 -2.395 -5.153 11.043 1.00 23.33 H new ATOM 0 HZ2 LYS A 31 -3.721 -5.086 9.984 1.00 23.33 H new ATOM 0 HZ3 LYS A 31 -3.918 -5.705 11.553 1.00 23.33 H new ATOM 546 N ARG A 32 -7.162 -7.774 5.029 1.00 41.04 N ATOM 547 CA ARG A 32 -8.362 -7.638 4.176 1.00 62.22 C ATOM 548 C ARG A 32 -8.208 -8.395 2.829 1.00 11.23 C ATOM 549 O ARG A 32 -9.060 -9.214 2.470 1.00 14.23 O ATOM 550 CB ARG A 32 -8.626 -6.127 3.929 1.00 1.13 C ATOM 551 CG ARG A 32 -8.851 -5.302 5.220 1.00 74.32 C ATOM 552 CD ARG A 32 -8.926 -3.782 4.965 1.00 31.32 C ATOM 553 NE ARG A 32 -10.005 -3.417 4.022 1.00 45.42 N ATOM 554 CZ ARG A 32 -10.813 -2.382 4.136 1.00 13.13 C ATOM 555 NH1 ARG A 32 -10.747 -1.578 5.143 1.00 23.22 N ATOM 556 NH2 ARG A 32 -11.707 -2.176 3.235 1.00 34.34 N ATOM 0 H ARG A 32 -6.511 -6.994 4.937 1.00 41.04 H new ATOM 0 HA ARG A 32 -9.211 -8.088 4.691 1.00 62.22 H new ATOM 0 HB2 ARG A 32 -7.780 -5.706 3.385 1.00 1.13 H new ATOM 0 HB3 ARG A 32 -9.501 -6.023 3.288 1.00 1.13 H new ATOM 0 HG2 ARG A 32 -9.775 -5.630 5.697 1.00 74.32 H new ATOM 0 HG3 ARG A 32 -8.041 -5.507 5.920 1.00 74.32 H new ATOM 0 HD2 ARG A 32 -9.086 -3.266 5.912 1.00 31.32 H new ATOM 0 HD3 ARG A 32 -7.971 -3.436 4.570 1.00 31.32 H new ATOM 0 HE ARG A 32 -10.136 -4.021 3.210 1.00 45.42 H new ATOM 0 HH11 ARG A 32 -10.056 -1.736 5.877 1.00 23.22 H new ATOM 0 HH12 ARG A 32 -11.385 -0.785 5.205 1.00 23.22 H new ATOM 0 HH21 ARG A 32 -11.786 -2.811 2.441 1.00 34.34 H new ATOM 0 HH22 ARG A 32 -12.337 -1.378 3.315 1.00 34.34 H new ATOM 570 N GLY A 33 -7.118 -8.097 2.092 1.00 35.11 N ATOM 571 CA GLY A 33 -6.843 -8.730 0.780 1.00 61.24 C ATOM 572 C GLY A 33 -6.490 -7.717 -0.313 1.00 42.31 C ATOM 573 O GLY A 33 -6.736 -6.517 -0.135 1.00 73.04 O ATOM 0 H GLY A 33 -6.411 -7.421 2.382 1.00 35.11 H new ATOM 0 HA2 GLY A 33 -6.022 -9.438 0.890 1.00 61.24 H new ATOM 0 HA3 GLY A 33 -7.717 -9.302 0.469 1.00 61.24 H new ATOM 577 N PRO A 34 -5.882 -8.161 -1.468 1.00 23.24 N ATOM 578 CA PRO A 34 -5.625 -7.277 -2.637 1.00 50.33 C ATOM 579 C PRO A 34 -6.945 -6.829 -3.327 1.00 5.12 C ATOM 580 O PRO A 34 -7.424 -7.474 -4.265 1.00 42.33 O ATOM 581 CB PRO A 34 -4.733 -8.150 -3.582 1.00 45.54 C ATOM 582 CG PRO A 34 -4.270 -9.302 -2.729 1.00 3.24 C ATOM 583 CD PRO A 34 -5.375 -9.535 -1.718 1.00 31.53 C ATOM 0 HA PRO A 34 -5.137 -6.344 -2.354 1.00 50.33 H new ATOM 0 HB2 PRO A 34 -5.299 -8.501 -4.445 1.00 45.54 H new ATOM 0 HB3 PRO A 34 -3.888 -7.579 -3.966 1.00 45.54 H new ATOM 0 HG2 PRO A 34 -4.099 -10.193 -3.334 1.00 3.24 H new ATOM 0 HG3 PRO A 34 -3.328 -9.068 -2.233 1.00 3.24 H new ATOM 0 HD2 PRO A 34 -6.153 -10.189 -2.112 1.00 31.53 H new ATOM 0 HD3 PRO A 34 -4.999 -10.000 -0.807 1.00 31.53 H new ATOM 591 N SER A 35 -7.540 -5.740 -2.806 1.00 30.22 N ATOM 592 CA SER A 35 -8.839 -5.195 -3.277 1.00 42.22 C ATOM 593 C SER A 35 -8.803 -3.655 -3.260 1.00 54.11 C ATOM 594 O SER A 35 -8.129 -3.064 -2.409 1.00 23.52 O ATOM 595 CB SER A 35 -9.999 -5.703 -2.371 1.00 3.23 C ATOM 596 OG SER A 35 -10.078 -7.122 -2.370 1.00 54.13 O ATOM 0 H SER A 35 -7.134 -5.205 -2.039 1.00 30.22 H new ATOM 0 HA SER A 35 -9.010 -5.539 -4.297 1.00 42.22 H new ATOM 0 HB2 SER A 35 -9.849 -5.345 -1.352 1.00 3.23 H new ATOM 0 HB3 SER A 35 -10.944 -5.286 -2.720 1.00 3.23 H new ATOM 0 HG SER A 35 -10.815 -7.408 -1.791 1.00 54.13 H new ATOM 602 N SER A 36 -9.536 -3.007 -4.191 1.00 64.10 N ATOM 603 CA SER A 36 -9.654 -1.515 -4.252 1.00 55.42 C ATOM 604 C SER A 36 -10.305 -0.944 -2.966 1.00 52.51 C ATOM 605 O SER A 36 -9.993 0.170 -2.536 1.00 20.23 O ATOM 606 CB SER A 36 -10.475 -1.088 -5.493 1.00 45.34 C ATOM 607 OG SER A 36 -11.805 -1.582 -5.433 1.00 21.34 O ATOM 0 H SER A 36 -10.062 -3.489 -4.920 1.00 64.10 H new ATOM 0 HA SER A 36 -8.646 -1.108 -4.331 1.00 55.42 H new ATOM 0 HB2 SER A 36 -10.493 -0.000 -5.562 1.00 45.34 H new ATOM 0 HB3 SER A 36 -9.989 -1.457 -6.396 1.00 45.34 H new ATOM 0 HG SER A 36 -12.297 -1.294 -6.230 1.00 21.34 H new ATOM 613 N LYS A 37 -11.211 -1.746 -2.379 1.00 33.02 N ATOM 614 CA LYS A 37 -11.860 -1.485 -1.069 1.00 71.01 C ATOM 615 C LYS A 37 -10.812 -1.364 0.082 1.00 31.12 C ATOM 616 O LYS A 37 -10.973 -0.559 1.007 1.00 13.05 O ATOM 617 CB LYS A 37 -12.861 -2.644 -0.798 1.00 60.52 C ATOM 618 CG LYS A 37 -13.648 -2.570 0.529 1.00 71.32 C ATOM 619 CD LYS A 37 -14.663 -3.732 0.664 1.00 13.24 C ATOM 620 CE LYS A 37 -15.387 -3.753 2.020 1.00 33.42 C ATOM 621 NZ LYS A 37 -16.399 -4.839 2.079 1.00 22.24 N ATOM 0 H LYS A 37 -11.524 -2.617 -2.808 1.00 33.02 H new ATOM 0 HA LYS A 37 -12.386 -0.531 -1.102 1.00 71.01 H new ATOM 0 HB2 LYS A 37 -13.577 -2.677 -1.619 1.00 60.52 H new ATOM 0 HB3 LYS A 37 -12.310 -3.584 -0.817 1.00 60.52 H new ATOM 0 HG2 LYS A 37 -12.951 -2.598 1.367 1.00 71.32 H new ATOM 0 HG3 LYS A 37 -14.176 -1.618 0.585 1.00 71.32 H new ATOM 0 HD2 LYS A 37 -15.402 -3.654 -0.133 1.00 13.24 H new ATOM 0 HD3 LYS A 37 -14.141 -4.679 0.524 1.00 13.24 H new ATOM 0 HE2 LYS A 37 -14.659 -3.888 2.820 1.00 33.42 H new ATOM 0 HE3 LYS A 37 -15.873 -2.792 2.190 1.00 33.42 H new ATOM 0 HZ1 LYS A 37 -16.869 -4.825 3.007 1.00 22.24 H new ATOM 0 HZ2 LYS A 37 -17.106 -4.695 1.330 1.00 22.24 H new ATOM 0 HZ3 LYS A 37 -15.931 -5.757 1.941 1.00 22.24 H new ATOM 635 N THR A 38 -9.722 -2.150 -0.023 1.00 71.23 N ATOM 636 CA THR A 38 -8.618 -2.177 0.967 1.00 63.00 C ATOM 637 C THR A 38 -7.682 -0.973 0.752 1.00 72.33 C ATOM 638 O THR A 38 -7.204 -0.356 1.707 1.00 55.45 O ATOM 639 CB THR A 38 -7.799 -3.511 0.852 1.00 12.21 C ATOM 640 OG1 THR A 38 -8.683 -4.628 1.054 1.00 23.44 O ATOM 641 CG2 THR A 38 -6.624 -3.589 1.856 1.00 50.03 C ATOM 0 H THR A 38 -9.579 -2.791 -0.803 1.00 71.23 H new ATOM 0 HA THR A 38 -9.054 -2.120 1.964 1.00 63.00 H new ATOM 0 HB THR A 38 -7.363 -3.538 -0.146 1.00 12.21 H new ATOM 0 HG1 THR A 38 -8.251 -5.449 0.737 1.00 23.44 H new ATOM 0 HG21 THR A 38 -6.097 -4.534 1.727 1.00 50.03 H new ATOM 0 HG22 THR A 38 -5.936 -2.763 1.676 1.00 50.03 H new ATOM 0 HG23 THR A 38 -7.010 -3.525 2.873 1.00 50.03 H new ATOM 649 N PHE A 39 -7.444 -0.656 -0.532 1.00 72.11 N ATOM 650 CA PHE A 39 -6.647 0.512 -0.956 1.00 10.24 C ATOM 651 C PHE A 39 -7.333 1.848 -0.580 1.00 42.22 C ATOM 652 O PHE A 39 -6.656 2.857 -0.424 1.00 13.42 O ATOM 653 CB PHE A 39 -6.362 0.442 -2.477 1.00 40.34 C ATOM 654 CG PHE A 39 -5.521 -0.769 -2.893 1.00 71.34 C ATOM 655 CD1 PHE A 39 -4.357 -1.103 -2.194 1.00 0.25 C ATOM 656 CD2 PHE A 39 -5.885 -1.567 -3.977 1.00 33.10 C ATOM 657 CE1 PHE A 39 -3.597 -2.197 -2.561 1.00 42.33 C ATOM 658 CE2 PHE A 39 -5.124 -2.659 -4.340 1.00 61.51 C ATOM 659 CZ PHE A 39 -3.982 -2.973 -3.632 1.00 61.42 C ATOM 0 H PHE A 39 -7.802 -1.207 -1.313 1.00 72.11 H new ATOM 0 HA PHE A 39 -5.699 0.480 -0.420 1.00 10.24 H new ATOM 0 HB2 PHE A 39 -7.310 0.416 -3.014 1.00 40.34 H new ATOM 0 HB3 PHE A 39 -5.847 1.353 -2.783 1.00 40.34 H new ATOM 0 HD1 PHE A 39 -4.048 -0.497 -1.355 1.00 0.25 H new ATOM 0 HD2 PHE A 39 -6.775 -1.327 -4.540 1.00 33.10 H new ATOM 0 HE1 PHE A 39 -2.702 -2.443 -2.009 1.00 42.33 H new ATOM 0 HE2 PHE A 39 -5.423 -3.269 -5.180 1.00 61.51 H new ATOM 0 HZ PHE A 39 -3.389 -3.829 -3.918 1.00 61.42 H new ATOM 669 N ALA A 40 -8.681 1.836 -0.473 1.00 3.52 N ATOM 670 CA ALA A 40 -9.471 2.993 0.020 1.00 70.20 C ATOM 671 C ALA A 40 -9.184 3.287 1.522 1.00 61.01 C ATOM 672 O ALA A 40 -9.158 4.452 1.946 1.00 64.13 O ATOM 673 CB ALA A 40 -10.973 2.740 -0.211 1.00 31.44 C ATOM 0 H ALA A 40 -9.252 1.029 -0.724 1.00 3.52 H new ATOM 0 HA ALA A 40 -9.168 3.875 -0.544 1.00 70.20 H new ATOM 0 HB1 ALA A 40 -11.546 3.593 0.153 1.00 31.44 H new ATOM 0 HB2 ALA A 40 -11.160 2.606 -1.276 1.00 31.44 H new ATOM 0 HB3 ALA A 40 -11.278 1.842 0.327 1.00 31.44 H new ATOM 679 N TYR A 41 -8.986 2.212 2.320 1.00 4.43 N ATOM 680 CA TYR A 41 -8.533 2.321 3.733 1.00 14.43 C ATOM 681 C TYR A 41 -7.087 2.874 3.802 1.00 70.50 C ATOM 682 O TYR A 41 -6.814 3.874 4.479 1.00 24.11 O ATOM 683 CB TYR A 41 -8.615 0.930 4.432 1.00 74.01 C ATOM 684 CG TYR A 41 -7.938 0.869 5.821 1.00 61.44 C ATOM 685 CD1 TYR A 41 -8.528 1.467 6.940 1.00 24.33 C ATOM 686 CD2 TYR A 41 -6.699 0.229 6.004 1.00 34.10 C ATOM 687 CE1 TYR A 41 -7.911 1.430 8.179 1.00 34.34 C ATOM 688 CE2 TYR A 41 -6.087 0.191 7.242 1.00 11.33 C ATOM 689 CZ TYR A 41 -6.694 0.791 8.325 1.00 20.22 C ATOM 690 OH TYR A 41 -6.078 0.762 9.556 1.00 52.14 O ATOM 0 H TYR A 41 -9.133 1.252 2.010 1.00 4.43 H new ATOM 0 HA TYR A 41 -9.191 3.016 4.255 1.00 14.43 H new ATOM 0 HB2 TYR A 41 -9.664 0.653 4.541 1.00 74.01 H new ATOM 0 HB3 TYR A 41 -8.154 0.184 3.784 1.00 74.01 H new ATOM 0 HD1 TYR A 41 -9.480 1.966 6.836 1.00 24.33 H new ATOM 0 HD2 TYR A 41 -6.217 -0.242 5.160 1.00 34.10 H new ATOM 0 HE1 TYR A 41 -8.380 1.900 9.031 1.00 34.34 H new ATOM 0 HE2 TYR A 41 -5.136 -0.307 7.361 1.00 11.33 H new ATOM 0 HH TYR A 41 -5.232 0.273 9.487 1.00 52.14 H new ATOM 700 N LEU A 42 -6.181 2.191 3.078 1.00 44.14 N ATOM 701 CA LEU A 42 -4.748 2.553 2.971 1.00 31.21 C ATOM 702 C LEU A 42 -4.538 3.964 2.357 1.00 71.32 C ATOM 703 O LEU A 42 -3.505 4.587 2.580 1.00 52.41 O ATOM 704 CB LEU A 42 -4.013 1.471 2.146 1.00 34.31 C ATOM 705 CG LEU A 42 -3.939 0.048 2.792 1.00 1.31 C ATOM 706 CD1 LEU A 42 -3.361 -1.000 1.807 1.00 14.53 C ATOM 707 CD2 LEU A 42 -3.130 0.088 4.111 1.00 42.10 C ATOM 0 H LEU A 42 -6.424 1.358 2.541 1.00 44.14 H new ATOM 0 HA LEU A 42 -4.329 2.595 3.977 1.00 31.21 H new ATOM 0 HB2 LEU A 42 -4.506 1.383 1.178 1.00 34.31 H new ATOM 0 HB3 LEU A 42 -2.996 1.815 1.956 1.00 34.31 H new ATOM 0 HG LEU A 42 -4.957 -0.263 3.027 1.00 1.31 H new ATOM 0 HD11 LEU A 42 -3.326 -1.975 2.293 1.00 14.53 H new ATOM 0 HD12 LEU A 42 -3.996 -1.058 0.923 1.00 14.53 H new ATOM 0 HD13 LEU A 42 -2.354 -0.705 1.512 1.00 14.53 H new ATOM 0 HD21 LEU A 42 -3.091 -0.911 4.544 1.00 42.10 H new ATOM 0 HD22 LEU A 42 -2.117 0.435 3.906 1.00 42.10 H new ATOM 0 HD23 LEU A 42 -3.612 0.769 4.813 1.00 42.10 H new ATOM 719 N ALA A 43 -5.535 4.453 1.590 1.00 15.14 N ATOM 720 CA ALA A 43 -5.534 5.825 1.037 1.00 72.50 C ATOM 721 C ALA A 43 -5.573 6.888 2.160 1.00 55.44 C ATOM 722 O ALA A 43 -4.672 7.728 2.278 1.00 61.45 O ATOM 723 CB ALA A 43 -6.718 6.022 0.071 1.00 72.13 C ATOM 0 H ALA A 43 -6.361 3.911 1.337 1.00 15.14 H new ATOM 0 HA ALA A 43 -4.604 5.957 0.484 1.00 72.50 H new ATOM 0 HB1 ALA A 43 -6.699 7.037 -0.325 1.00 72.13 H new ATOM 0 HB2 ALA A 43 -6.639 5.311 -0.751 1.00 72.13 H new ATOM 0 HB3 ALA A 43 -7.654 5.858 0.605 1.00 72.13 H new ATOM 729 N ALA A 44 -6.619 6.803 3.004 1.00 22.04 N ATOM 730 CA ALA A 44 -6.828 7.728 4.143 1.00 1.52 C ATOM 731 C ALA A 44 -5.764 7.535 5.257 1.00 75.23 C ATOM 732 O ALA A 44 -5.452 8.473 6.000 1.00 71.44 O ATOM 733 CB ALA A 44 -8.244 7.544 4.708 1.00 42.35 C ATOM 0 H ALA A 44 -7.345 6.092 2.918 1.00 22.04 H new ATOM 0 HA ALA A 44 -6.716 8.746 3.771 1.00 1.52 H new ATOM 0 HB1 ALA A 44 -8.393 8.226 5.545 1.00 42.35 H new ATOM 0 HB2 ALA A 44 -8.977 7.759 3.930 1.00 42.35 H new ATOM 0 HB3 ALA A 44 -8.368 6.517 5.050 1.00 42.35 H new ATOM 739 N LYS A 45 -5.222 6.302 5.355 1.00 71.12 N ATOM 740 CA LYS A 45 -4.186 5.934 6.352 1.00 31.24 C ATOM 741 C LYS A 45 -2.845 6.617 5.988 1.00 70.54 C ATOM 742 O LYS A 45 -2.294 7.391 6.773 1.00 34.04 O ATOM 743 CB LYS A 45 -4.048 4.370 6.400 1.00 12.23 C ATOM 744 CG LYS A 45 -3.363 3.743 7.662 1.00 54.32 C ATOM 745 CD LYS A 45 -1.803 3.844 7.706 1.00 64.34 C ATOM 746 CE LYS A 45 -1.259 4.960 8.628 1.00 14.44 C ATOM 747 NZ LYS A 45 0.224 5.054 8.559 1.00 71.45 N ATOM 0 H LYS A 45 -5.489 5.530 4.745 1.00 71.12 H new ATOM 0 HA LYS A 45 -4.476 6.281 7.344 1.00 31.24 H new ATOM 0 HB2 LYS A 45 -5.046 3.941 6.311 1.00 12.23 H new ATOM 0 HB3 LYS A 45 -3.486 4.055 5.521 1.00 12.23 H new ATOM 0 HG2 LYS A 45 -3.766 4.229 8.551 1.00 54.32 H new ATOM 0 HG3 LYS A 45 -3.643 2.691 7.720 1.00 54.32 H new ATOM 0 HD2 LYS A 45 -1.399 2.887 8.037 1.00 64.34 H new ATOM 0 HD3 LYS A 45 -1.434 4.013 6.695 1.00 64.34 H new ATOM 0 HE2 LYS A 45 -1.698 5.916 8.342 1.00 14.44 H new ATOM 0 HE3 LYS A 45 -1.564 4.764 9.656 1.00 14.44 H new ATOM 0 HZ1 LYS A 45 0.564 5.716 9.286 1.00 71.45 H new ATOM 0 HZ2 LYS A 45 0.639 4.115 8.724 1.00 71.45 H new ATOM 0 HZ3 LYS A 45 0.507 5.397 7.619 1.00 71.45 H new ATOM 761 N LEU A 46 -2.348 6.336 4.777 1.00 11.20 N ATOM 762 CA LEU A 46 -1.009 6.786 4.316 1.00 65.11 C ATOM 763 C LEU A 46 -1.024 8.234 3.766 1.00 11.23 C ATOM 764 O LEU A 46 0.037 8.755 3.395 1.00 72.44 O ATOM 765 CB LEU A 46 -0.503 5.813 3.219 1.00 21.43 C ATOM 766 CG LEU A 46 -0.537 4.297 3.601 1.00 35.34 C ATOM 767 CD1 LEU A 46 -0.184 3.415 2.401 1.00 72.33 C ATOM 768 CD2 LEU A 46 0.372 3.988 4.808 1.00 4.13 C ATOM 0 H LEU A 46 -2.856 5.790 4.081 1.00 11.20 H new ATOM 0 HA LEU A 46 -0.340 6.781 5.177 1.00 65.11 H new ATOM 0 HB2 LEU A 46 -1.105 5.958 2.322 1.00 21.43 H new ATOM 0 HB3 LEU A 46 0.521 6.083 2.962 1.00 21.43 H new ATOM 0 HG LEU A 46 -1.559 4.063 3.899 1.00 35.34 H new ATOM 0 HD11 LEU A 46 -0.216 2.367 2.698 1.00 72.33 H new ATOM 0 HD12 LEU A 46 -0.902 3.587 1.599 1.00 72.33 H new ATOM 0 HD13 LEU A 46 0.818 3.662 2.050 1.00 72.33 H new ATOM 0 HD21 LEU A 46 0.319 2.924 5.040 1.00 4.13 H new ATOM 0 HD22 LEU A 46 1.401 4.256 4.567 1.00 4.13 H new ATOM 0 HD23 LEU A 46 0.039 4.565 5.671 1.00 4.13 H new ATOM 780 N ASP A 47 -2.245 8.839 3.674 1.00 15.41 N ATOM 781 CA ASP A 47 -2.486 10.207 3.114 1.00 3.04 C ATOM 782 C ASP A 47 -2.335 10.242 1.551 1.00 22.01 C ATOM 783 O ASP A 47 -2.592 11.265 0.899 1.00 5.04 O ATOM 784 CB ASP A 47 -1.581 11.255 3.839 1.00 23.01 C ATOM 785 CG ASP A 47 -1.808 12.713 3.396 1.00 53.23 C ATOM 786 OD1 ASP A 47 -2.869 13.285 3.727 1.00 64.14 O ATOM 787 OD2 ASP A 47 -0.929 13.292 2.719 1.00 41.24 O ATOM 0 H ASP A 47 -3.102 8.385 3.991 1.00 15.41 H new ATOM 0 HA ASP A 47 -3.523 10.481 3.309 1.00 3.04 H new ATOM 0 HB2 ASP A 47 -1.754 11.184 4.913 1.00 23.01 H new ATOM 0 HB3 ASP A 47 -0.537 10.995 3.667 1.00 23.01 H new ATOM 792 N LYS A 48 -1.966 9.093 0.957 1.00 33.24 N ATOM 793 CA LYS A 48 -1.718 8.961 -0.494 1.00 24.12 C ATOM 794 C LYS A 48 -2.969 8.392 -1.195 1.00 23.32 C ATOM 795 O LYS A 48 -3.576 7.465 -0.681 1.00 23.41 O ATOM 796 CB LYS A 48 -0.489 8.038 -0.736 1.00 54.31 C ATOM 797 CG LYS A 48 0.825 8.428 0.019 1.00 70.03 C ATOM 798 CD LYS A 48 1.588 9.655 -0.569 1.00 44.24 C ATOM 799 CE LYS A 48 0.974 11.019 -0.198 1.00 32.03 C ATOM 800 NZ LYS A 48 1.737 12.152 -0.766 1.00 23.31 N ATOM 0 H LYS A 48 -1.830 8.223 1.472 1.00 33.24 H new ATOM 0 HA LYS A 48 -1.505 9.944 -0.913 1.00 24.12 H new ATOM 0 HB2 LYS A 48 -0.761 7.022 -0.449 1.00 54.31 H new ATOM 0 HB3 LYS A 48 -0.278 8.021 -1.805 1.00 54.31 H new ATOM 0 HG2 LYS A 48 0.579 8.638 1.060 1.00 70.03 H new ATOM 0 HG3 LYS A 48 1.495 7.568 0.017 1.00 70.03 H new ATOM 0 HD2 LYS A 48 2.620 9.627 -0.221 1.00 44.24 H new ATOM 0 HD3 LYS A 48 1.615 9.565 -1.655 1.00 44.24 H new ATOM 0 HE2 LYS A 48 -0.055 11.061 -0.556 1.00 32.03 H new ATOM 0 HE3 LYS A 48 0.938 11.116 0.887 1.00 32.03 H new ATOM 0 HZ1 LYS A 48 1.286 13.047 -0.490 1.00 23.31 H new ATOM 0 HZ2 LYS A 48 2.712 12.129 -0.405 1.00 23.31 H new ATOM 0 HZ3 LYS A 48 1.750 12.077 -1.803 1.00 23.31 H new ATOM 814 N ASN A 49 -3.329 8.950 -2.372 1.00 45.24 N ATOM 815 CA ASN A 49 -4.497 8.487 -3.181 1.00 61.42 C ATOM 816 C ASN A 49 -4.468 6.947 -3.454 1.00 61.23 C ATOM 817 O ASN A 49 -3.384 6.366 -3.540 1.00 12.31 O ATOM 818 CB ASN A 49 -4.554 9.277 -4.521 1.00 72.30 C ATOM 819 CG ASN A 49 -5.017 10.723 -4.329 1.00 13.31 C ATOM 820 OD1 ASN A 49 -6.200 11.023 -4.413 1.00 63.34 O ATOM 821 ND2 ASN A 49 -4.097 11.626 -4.066 1.00 24.22 N ATOM 0 H ASN A 49 -2.826 9.731 -2.793 1.00 45.24 H new ATOM 0 HA ASN A 49 -5.397 8.684 -2.599 1.00 61.42 H new ATOM 0 HB2 ASN A 49 -3.567 9.273 -4.984 1.00 72.30 H new ATOM 0 HB3 ASN A 49 -5.231 8.770 -5.209 1.00 72.30 H new ATOM 0 HD21 ASN A 49 -4.364 12.601 -3.927 1.00 24.22 H new ATOM 0 HD22 ASN A 49 -3.117 11.351 -4.001 1.00 24.22 H new ATOM 828 N PRO A 50 -5.665 6.259 -3.591 1.00 30.31 N ATOM 829 CA PRO A 50 -5.732 4.771 -3.768 1.00 15.25 C ATOM 830 C PRO A 50 -4.974 4.273 -5.029 1.00 50.14 C ATOM 831 O PRO A 50 -4.596 3.109 -5.104 1.00 40.12 O ATOM 832 CB PRO A 50 -7.262 4.482 -3.868 1.00 52.02 C ATOM 833 CG PRO A 50 -7.865 5.796 -4.280 1.00 31.31 C ATOM 834 CD PRO A 50 -7.034 6.854 -3.586 1.00 4.31 C ATOM 0 HA PRO A 50 -5.247 4.244 -2.947 1.00 15.25 H new ATOM 0 HB2 PRO A 50 -7.472 3.702 -4.600 1.00 52.02 H new ATOM 0 HB3 PRO A 50 -7.665 4.141 -2.914 1.00 52.02 H new ATOM 0 HG2 PRO A 50 -7.835 5.920 -5.362 1.00 31.31 H new ATOM 0 HG3 PRO A 50 -8.911 5.859 -3.981 1.00 31.31 H new ATOM 0 HD2 PRO A 50 -7.063 7.805 -4.119 1.00 4.31 H new ATOM 0 HD3 PRO A 50 -7.388 7.045 -2.573 1.00 4.31 H new ATOM 842 N ASN A 51 -4.775 5.182 -6.004 1.00 0.32 N ATOM 843 CA ASN A 51 -3.945 4.938 -7.210 1.00 75.34 C ATOM 844 C ASN A 51 -2.448 4.812 -6.834 1.00 71.12 C ATOM 845 O ASN A 51 -1.741 3.927 -7.330 1.00 62.05 O ATOM 846 CB ASN A 51 -4.140 6.096 -8.219 1.00 34.24 C ATOM 847 CG ASN A 51 -5.604 6.297 -8.606 1.00 24.23 C ATOM 848 OD1 ASN A 51 -6.340 7.018 -7.933 1.00 53.12 O ATOM 849 ND2 ASN A 51 -6.043 5.664 -9.680 1.00 5.14 N ATOM 0 H ASN A 51 -5.187 6.115 -5.980 1.00 0.32 H new ATOM 0 HA ASN A 51 -4.263 4.000 -7.666 1.00 75.34 H new ATOM 0 HB2 ASN A 51 -3.752 7.019 -7.787 1.00 34.24 H new ATOM 0 HB3 ASN A 51 -3.555 5.894 -9.116 1.00 34.24 H new ATOM 0 HD21 ASN A 51 -7.015 5.767 -9.971 1.00 5.14 H new ATOM 0 HD22 ASN A 51 -5.409 5.073 -10.218 1.00 5.14 H new ATOM 856 N GLN A 52 -1.985 5.718 -5.950 1.00 72.13 N ATOM 857 CA GLN A 52 -0.592 5.728 -5.447 1.00 23.30 C ATOM 858 C GLN A 52 -0.298 4.469 -4.599 1.00 13.23 C ATOM 859 O GLN A 52 0.773 3.871 -4.711 1.00 54.32 O ATOM 860 CB GLN A 52 -0.318 7.004 -4.596 1.00 63.01 C ATOM 861 CG GLN A 52 -0.572 8.357 -5.304 1.00 55.45 C ATOM 862 CD GLN A 52 0.362 8.660 -6.493 1.00 53.01 C ATOM 863 OE1 GLN A 52 0.760 7.783 -7.252 1.00 35.25 O ATOM 864 NE2 GLN A 52 0.749 9.909 -6.646 1.00 53.33 N ATOM 0 H GLN A 52 -2.564 6.464 -5.563 1.00 72.13 H new ATOM 0 HA GLN A 52 0.068 5.730 -6.314 1.00 23.30 H new ATOM 0 HB2 GLN A 52 -0.940 6.961 -3.702 1.00 63.01 H new ATOM 0 HB3 GLN A 52 0.720 6.979 -4.263 1.00 63.01 H new ATOM 0 HG2 GLN A 52 -1.603 8.376 -5.658 1.00 55.45 H new ATOM 0 HG3 GLN A 52 -0.472 9.157 -4.571 1.00 55.45 H new ATOM 0 HE21 GLN A 52 0.411 10.629 -6.008 1.00 53.33 H new ATOM 0 HE22 GLN A 52 1.387 10.156 -7.403 1.00 53.33 H new ATOM 873 N VAL A 53 -1.272 4.095 -3.752 1.00 22.42 N ATOM 874 CA VAL A 53 -1.172 2.924 -2.859 1.00 11.04 C ATOM 875 C VAL A 53 -1.205 1.591 -3.651 1.00 53.11 C ATOM 876 O VAL A 53 -0.418 0.678 -3.371 1.00 4.22 O ATOM 877 CB VAL A 53 -2.326 2.930 -1.793 1.00 64.24 C ATOM 878 CG1 VAL A 53 -2.247 1.684 -0.877 1.00 0.34 C ATOM 879 CG2 VAL A 53 -2.315 4.240 -0.956 1.00 22.33 C ATOM 0 H VAL A 53 -2.155 4.598 -3.666 1.00 22.42 H new ATOM 0 HA VAL A 53 -0.211 2.997 -2.349 1.00 11.04 H new ATOM 0 HB VAL A 53 -3.273 2.889 -2.332 1.00 64.24 H new ATOM 0 HG11 VAL A 53 -3.058 1.715 -0.149 1.00 0.34 H new ATOM 0 HG12 VAL A 53 -2.337 0.782 -1.482 1.00 0.34 H new ATOM 0 HG13 VAL A 53 -1.291 1.677 -0.354 1.00 0.34 H new ATOM 0 HG21 VAL A 53 -3.125 4.213 -0.228 1.00 22.33 H new ATOM 0 HG22 VAL A 53 -1.362 4.331 -0.435 1.00 22.33 H new ATOM 0 HG23 VAL A 53 -2.450 5.096 -1.618 1.00 22.33 H new ATOM 889 N SER A 54 -2.123 1.496 -4.639 1.00 61.22 N ATOM 890 CA SER A 54 -2.273 0.290 -5.494 1.00 4.53 C ATOM 891 C SER A 54 -1.001 0.032 -6.309 1.00 23.34 C ATOM 892 O SER A 54 -0.578 -1.119 -6.469 1.00 60.01 O ATOM 893 CB SER A 54 -3.491 0.422 -6.439 1.00 21.12 C ATOM 894 OG SER A 54 -3.335 1.497 -7.352 1.00 74.40 O ATOM 0 H SER A 54 -2.777 2.245 -4.867 1.00 61.22 H new ATOM 0 HA SER A 54 -2.441 -0.560 -4.832 1.00 4.53 H new ATOM 0 HB2 SER A 54 -3.625 -0.508 -6.992 1.00 21.12 H new ATOM 0 HB3 SER A 54 -4.394 0.575 -5.849 1.00 21.12 H new ATOM 0 HG SER A 54 -2.735 2.169 -6.967 1.00 74.40 H new ATOM 900 N GLU A 55 -0.393 1.121 -6.804 1.00 42.41 N ATOM 901 CA GLU A 55 0.884 1.060 -7.532 1.00 63.41 C ATOM 902 C GLU A 55 2.071 0.765 -6.593 1.00 53.41 C ATOM 903 O GLU A 55 2.992 0.054 -6.984 1.00 42.02 O ATOM 904 CB GLU A 55 1.139 2.366 -8.354 1.00 32.33 C ATOM 905 CG GLU A 55 1.365 2.108 -9.854 1.00 23.22 C ATOM 906 CD GLU A 55 2.601 1.220 -10.153 1.00 43.41 C ATOM 907 OE1 GLU A 55 3.745 1.682 -9.937 1.00 14.22 O ATOM 908 OE2 GLU A 55 2.437 0.061 -10.614 1.00 70.23 O ATOM 0 H GLU A 55 -0.770 2.064 -6.712 1.00 42.41 H new ATOM 0 HA GLU A 55 0.805 0.229 -8.233 1.00 63.41 H new ATOM 0 HB2 GLU A 55 0.288 3.036 -8.232 1.00 32.33 H new ATOM 0 HB3 GLU A 55 2.009 2.880 -7.946 1.00 32.33 H new ATOM 0 HG2 GLU A 55 0.477 1.632 -10.270 1.00 23.22 H new ATOM 0 HG3 GLU A 55 1.483 3.064 -10.365 1.00 23.22 H new ATOM 915 N ARG A 56 2.039 1.318 -5.363 1.00 33.44 N ATOM 916 CA ARG A 56 3.124 1.129 -4.369 1.00 33.21 C ATOM 917 C ARG A 56 3.191 -0.330 -3.881 1.00 70.53 C ATOM 918 O ARG A 56 4.272 -0.844 -3.614 1.00 13.01 O ATOM 919 CB ARG A 56 2.962 2.080 -3.163 1.00 21.01 C ATOM 920 CG ARG A 56 4.152 2.066 -2.169 1.00 74.53 C ATOM 921 CD ARG A 56 5.486 2.476 -2.825 1.00 74.53 C ATOM 922 NE ARG A 56 6.588 2.490 -1.855 1.00 60.21 N ATOM 923 CZ ARG A 56 7.826 2.853 -2.104 1.00 43.41 C ATOM 924 NH1 ARG A 56 8.200 3.243 -3.289 1.00 2.50 N ATOM 925 NH2 ARG A 56 8.687 2.834 -1.140 1.00 23.54 N ATOM 0 H ARG A 56 1.272 1.902 -5.030 1.00 33.44 H new ATOM 0 HA ARG A 56 4.059 1.370 -4.874 1.00 33.21 H new ATOM 0 HB2 ARG A 56 2.826 3.096 -3.533 1.00 21.01 H new ATOM 0 HB3 ARG A 56 2.052 1.813 -2.625 1.00 21.01 H new ATOM 0 HG2 ARG A 56 3.936 2.743 -1.342 1.00 74.53 H new ATOM 0 HG3 ARG A 56 4.253 1.067 -1.745 1.00 74.53 H new ATOM 0 HD2 ARG A 56 5.722 1.784 -3.633 1.00 74.53 H new ATOM 0 HD3 ARG A 56 5.383 3.465 -3.272 1.00 74.53 H new ATOM 0 HE ARG A 56 6.374 2.191 -0.904 1.00 60.21 H new ATOM 0 HH11 ARG A 56 7.525 3.272 -4.053 1.00 2.50 H new ATOM 0 HH12 ARG A 56 9.168 3.519 -3.453 1.00 2.50 H new ATOM 0 HH21 ARG A 56 8.400 2.541 -0.206 1.00 23.54 H new ATOM 0 HH22 ARG A 56 9.653 3.112 -1.313 1.00 23.54 H new ATOM 939 N PHE A 57 2.018 -0.970 -3.772 1.00 44.43 N ATOM 940 CA PHE A 57 1.893 -2.425 -3.534 1.00 54.41 C ATOM 941 C PHE A 57 2.701 -3.212 -4.593 1.00 35.42 C ATOM 942 O PHE A 57 3.453 -4.144 -4.277 1.00 45.50 O ATOM 943 CB PHE A 57 0.384 -2.818 -3.581 1.00 53.30 C ATOM 944 CG PHE A 57 0.063 -4.311 -3.393 1.00 12.32 C ATOM 945 CD1 PHE A 57 0.825 -5.113 -2.547 1.00 44.24 C ATOM 946 CD2 PHE A 57 -1.024 -4.901 -4.038 1.00 75.21 C ATOM 947 CE1 PHE A 57 0.522 -6.448 -2.358 1.00 62.22 C ATOM 948 CE2 PHE A 57 -1.328 -6.239 -3.853 1.00 70.50 C ATOM 949 CZ PHE A 57 -0.556 -7.013 -3.011 1.00 34.42 C ATOM 0 H PHE A 57 1.119 -0.493 -3.846 1.00 44.43 H new ATOM 0 HA PHE A 57 2.297 -2.675 -2.553 1.00 54.41 H new ATOM 0 HB2 PHE A 57 -0.140 -2.255 -2.809 1.00 53.30 H new ATOM 0 HB3 PHE A 57 -0.023 -2.498 -4.540 1.00 53.30 H new ATOM 0 HD1 PHE A 57 1.669 -4.683 -2.028 1.00 44.24 H new ATOM 0 HD2 PHE A 57 -1.640 -4.303 -4.694 1.00 75.21 H new ATOM 0 HE1 PHE A 57 1.129 -7.051 -1.699 1.00 62.22 H new ATOM 0 HE2 PHE A 57 -2.170 -6.677 -4.368 1.00 70.50 H new ATOM 0 HZ PHE A 57 -0.794 -8.056 -2.863 1.00 34.42 H new ATOM 959 N GLN A 58 2.541 -2.793 -5.850 1.00 23.12 N ATOM 960 CA GLN A 58 3.244 -3.386 -6.993 1.00 52.22 C ATOM 961 C GLN A 58 4.733 -2.966 -7.041 1.00 11.33 C ATOM 962 O GLN A 58 5.547 -3.731 -7.516 1.00 4.43 O ATOM 963 CB GLN A 58 2.520 -2.999 -8.298 1.00 13.54 C ATOM 964 CG GLN A 58 1.018 -3.321 -8.273 1.00 3.42 C ATOM 965 CD GLN A 58 0.326 -2.987 -9.593 1.00 34.21 C ATOM 966 OE1 GLN A 58 -0.155 -1.875 -9.793 1.00 32.45 O ATOM 967 NE2 GLN A 58 0.284 -3.932 -10.509 1.00 74.23 N ATOM 0 H GLN A 58 1.917 -2.028 -6.107 1.00 23.12 H new ATOM 0 HA GLN A 58 3.229 -4.470 -6.878 1.00 52.22 H new ATOM 0 HB2 GLN A 58 2.654 -1.932 -8.478 1.00 13.54 H new ATOM 0 HB3 GLN A 58 2.984 -3.524 -9.133 1.00 13.54 H new ATOM 0 HG2 GLN A 58 0.880 -4.379 -8.052 1.00 3.42 H new ATOM 0 HG3 GLN A 58 0.543 -2.763 -7.466 1.00 3.42 H new ATOM 0 HE21 GLN A 58 0.691 -4.847 -10.317 1.00 74.23 H new ATOM 0 HE22 GLN A 58 -0.156 -3.749 -11.411 1.00 74.23 H new ATOM 976 N GLN A 59 5.066 -1.747 -6.542 1.00 4.41 N ATOM 977 CA GLN A 59 6.465 -1.217 -6.497 1.00 70.53 C ATOM 978 C GLN A 59 7.317 -2.010 -5.492 1.00 53.40 C ATOM 979 O GLN A 59 8.499 -2.273 -5.732 1.00 41.20 O ATOM 980 CB GLN A 59 6.481 0.297 -6.137 1.00 72.10 C ATOM 981 CG GLN A 59 5.954 1.226 -7.251 1.00 21.25 C ATOM 982 CD GLN A 59 5.804 2.693 -6.827 1.00 15.44 C ATOM 983 OE1 GLN A 59 6.533 3.194 -5.968 1.00 63.13 O ATOM 984 NE2 GLN A 59 4.861 3.395 -7.427 1.00 21.42 N ATOM 0 H GLN A 59 4.377 -1.100 -6.159 1.00 4.41 H new ATOM 0 HA GLN A 59 6.896 -1.337 -7.491 1.00 70.53 H new ATOM 0 HB2 GLN A 59 5.881 0.450 -5.240 1.00 72.10 H new ATOM 0 HB3 GLN A 59 7.502 0.588 -5.892 1.00 72.10 H new ATOM 0 HG2 GLN A 59 6.631 1.173 -8.103 1.00 21.25 H new ATOM 0 HG3 GLN A 59 4.986 0.856 -7.589 1.00 21.25 H new ATOM 0 HE21 GLN A 59 4.271 2.957 -8.134 1.00 21.42 H new ATOM 0 HE22 GLN A 59 4.722 4.376 -7.183 1.00 21.42 H new ATOM 993 N LEU A 60 6.683 -2.367 -4.365 1.00 31.30 N ATOM 994 CA LEU A 60 7.215 -3.327 -3.382 1.00 34.01 C ATOM 995 C LEU A 60 7.588 -4.650 -4.077 1.00 62.50 C ATOM 996 O LEU A 60 8.714 -5.125 -3.965 1.00 15.12 O ATOM 997 CB LEU A 60 6.142 -3.562 -2.282 1.00 5.11 C ATOM 998 CG LEU A 60 5.933 -2.365 -1.296 1.00 12.23 C ATOM 999 CD1 LEU A 60 4.564 -2.429 -0.579 1.00 23.32 C ATOM 1000 CD2 LEU A 60 7.096 -2.304 -0.281 1.00 21.14 C ATOM 0 H LEU A 60 5.771 -1.991 -4.105 1.00 31.30 H new ATOM 0 HA LEU A 60 8.119 -2.926 -2.923 1.00 34.01 H new ATOM 0 HB2 LEU A 60 5.191 -3.786 -2.765 1.00 5.11 H new ATOM 0 HB3 LEU A 60 6.422 -4.444 -1.705 1.00 5.11 H new ATOM 0 HG LEU A 60 5.931 -1.447 -1.883 1.00 12.23 H new ATOM 0 HD11 LEU A 60 4.466 -1.577 0.094 1.00 23.32 H new ATOM 0 HD12 LEU A 60 3.764 -2.401 -1.319 1.00 23.32 H new ATOM 0 HD13 LEU A 60 4.496 -3.354 -0.006 1.00 23.32 H new ATOM 0 HD21 LEU A 60 6.941 -1.468 0.400 1.00 21.14 H new ATOM 0 HD22 LEU A 60 7.132 -3.233 0.287 1.00 21.14 H new ATOM 0 HD23 LEU A 60 8.037 -2.168 -0.814 1.00 21.14 H new ATOM 1012 N MET A 61 6.625 -5.194 -4.843 1.00 11.15 N ATOM 1013 CA MET A 61 6.800 -6.439 -5.616 1.00 44.15 C ATOM 1014 C MET A 61 7.784 -6.290 -6.807 1.00 60.52 C ATOM 1015 O MET A 61 8.356 -7.283 -7.239 1.00 12.23 O ATOM 1016 CB MET A 61 5.426 -6.981 -6.086 1.00 25.04 C ATOM 1017 CG MET A 61 4.545 -7.493 -4.945 1.00 72.12 C ATOM 1018 SD MET A 61 3.022 -8.237 -5.551 1.00 14.30 S ATOM 1019 CE MET A 61 2.466 -9.114 -4.096 1.00 32.52 C ATOM 0 H MET A 61 5.698 -4.781 -4.944 1.00 11.15 H new ATOM 0 HA MET A 61 7.257 -7.165 -4.943 1.00 44.15 H new ATOM 0 HB2 MET A 61 4.895 -6.190 -6.616 1.00 25.04 H new ATOM 0 HB3 MET A 61 5.589 -7.789 -6.799 1.00 25.04 H new ATOM 0 HG2 MET A 61 5.099 -8.227 -4.360 1.00 72.12 H new ATOM 0 HG3 MET A 61 4.304 -6.668 -4.275 1.00 72.12 H new ATOM 0 HE1 MET A 61 1.458 -9.493 -4.263 1.00 32.52 H new ATOM 0 HE2 MET A 61 3.138 -9.948 -3.895 1.00 32.52 H new ATOM 0 HE3 MET A 61 2.463 -8.437 -3.242 1.00 32.52 H new