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 49 ASN :FLIP amide:sc= 0.193 F(o=-0.73,f=-0.12) USER MOD Set 1.2: A 52 GLN :FLIP amide:sc= -0.312 F(o=-1.1,f=-0.12) USER MOD Set 2.1: A 18 THR OG1 : rot -67:sc= 0.206 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.0143 X(o=0.19,f=-0.084) USER MOD Single : A 29 CYS SG : rot 78:sc= 0.77 USER MOD Single : A 30 GLN : amide:sc= 0.324 X(o=0.32,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= 0.531 (180deg=0.196) 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 165:sc= 0.00321 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= 0.793 (180deg=-0.368) USER MOD Single : A 51 ASN : amide:sc= -0.136 K(o=-0.14,f=-2.7!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 59 GLN : amide:sc= -0.248 K(o=-0.25,f=-3.7!) USER MOD Single : A 61 MET CE :methyl -171:sc=-0.00866 (180deg=-0.125) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.642 8.826 -0.013 1.00 23.43 N ATOM 285 CA TRP A 17 6.509 7.434 0.499 1.00 72.34 C ATOM 286 C TRP A 17 7.625 7.123 1.519 1.00 44.30 C ATOM 287 O TRP A 17 8.784 7.486 1.307 1.00 21.43 O ATOM 288 CB TRP A 17 6.568 6.393 -0.658 1.00 70.31 C ATOM 289 CG TRP A 17 5.303 6.308 -1.472 1.00 2.12 C ATOM 290 CD1 TRP A 17 5.094 6.776 -2.731 1.00 74.33 C ATOM 291 CD2 TRP A 17 4.066 5.721 -1.052 1.00 13.01 C ATOM 292 NE1 TRP A 17 3.807 6.519 -3.123 1.00 3.21 N ATOM 293 CE2 TRP A 17 3.155 5.869 -2.110 1.00 13.23 C ATOM 294 CE3 TRP A 17 3.649 5.079 0.120 1.00 34.35 C ATOM 295 CZ2 TRP A 17 1.850 5.404 -2.035 1.00 54.11 C ATOM 296 CZ3 TRP A 17 2.354 4.614 0.192 1.00 1.15 C ATOM 297 CH2 TRP A 17 1.466 4.778 -0.880 1.00 15.23 C ATOM 0 HA TRP A 17 5.537 7.360 0.986 1.00 72.34 H new ATOM 0 HB2 TRP A 17 7.397 6.647 -1.319 1.00 70.31 H new ATOM 0 HB3 TRP A 17 6.784 5.411 -0.238 1.00 70.31 H new ATOM 0 HD1 TRP A 17 5.836 7.278 -3.335 1.00 74.33 H new ATOM 0 HE1 TRP A 17 3.400 6.771 -4.024 1.00 3.21 H new ATOM 0 HE3 TRP A 17 4.328 4.951 0.950 1.00 34.35 H new ATOM 0 HZ2 TRP A 17 1.162 5.531 -2.858 1.00 54.11 H new ATOM 0 HZ3 TRP A 17 2.018 4.115 1.089 1.00 1.15 H new ATOM 0 HH2 TRP A 17 0.457 4.402 -0.793 1.00 15.23 H new ATOM 308 N THR A 18 7.266 6.436 2.618 1.00 40.52 N ATOM 309 CA THR A 18 8.219 6.000 3.672 1.00 24.55 C ATOM 310 C THR A 18 8.202 4.462 3.805 1.00 61.43 C ATOM 311 O THR A 18 7.223 3.807 3.433 1.00 44.44 O ATOM 312 CB THR A 18 7.884 6.623 5.082 1.00 21.22 C ATOM 313 OG1 THR A 18 6.697 6.017 5.623 1.00 4.31 O ATOM 314 CG2 THR A 18 7.673 8.146 5.014 1.00 32.01 C ATOM 0 H THR A 18 6.302 6.163 2.807 1.00 40.52 H new ATOM 0 HA THR A 18 9.204 6.351 3.363 1.00 24.55 H new ATOM 0 HB THR A 18 8.742 6.425 5.725 1.00 21.22 H new ATOM 0 HG1 THR A 18 5.924 6.262 5.072 1.00 4.31 H new ATOM 0 HG21 THR A 18 7.445 8.527 6.010 1.00 32.01 H new ATOM 0 HG22 THR A 18 8.580 8.623 4.642 1.00 32.01 H new ATOM 0 HG23 THR A 18 6.844 8.369 4.342 1.00 32.01 H new ATOM 322 N ARG A 19 9.285 3.911 4.378 1.00 5.23 N ATOM 323 CA ARG A 19 9.406 2.462 4.691 1.00 2.32 C ATOM 324 C ARG A 19 8.367 2.001 5.757 1.00 41.22 C ATOM 325 O ARG A 19 8.070 0.804 5.873 1.00 52.15 O ATOM 326 CB ARG A 19 10.855 2.156 5.153 1.00 32.01 C ATOM 327 CG ARG A 19 11.338 2.997 6.356 1.00 33.21 C ATOM 328 CD ARG A 19 12.843 2.822 6.642 1.00 33.23 C ATOM 329 NE ARG A 19 13.671 3.092 5.440 1.00 3.21 N ATOM 330 CZ ARG A 19 14.152 4.268 5.071 1.00 40.04 C ATOM 331 NH1 ARG A 19 13.907 5.345 5.745 1.00 64.44 N ATOM 332 NH2 ARG A 19 14.863 4.351 3.993 1.00 62.23 N ATOM 0 H ARG A 19 10.108 4.453 4.641 1.00 5.23 H new ATOM 0 HA ARG A 19 9.188 1.897 3.785 1.00 2.32 H new ATOM 0 HB2 ARG A 19 10.924 1.100 5.414 1.00 32.01 H new ATOM 0 HB3 ARG A 19 11.532 2.322 4.315 1.00 32.01 H new ATOM 0 HG2 ARG A 19 11.129 4.050 6.165 1.00 33.21 H new ATOM 0 HG3 ARG A 19 10.769 2.715 7.242 1.00 33.21 H new ATOM 0 HD2 ARG A 19 13.140 3.495 7.446 1.00 33.23 H new ATOM 0 HD3 ARG A 19 13.030 1.807 6.991 1.00 33.23 H new ATOM 0 HE ARG A 19 13.890 2.295 4.842 1.00 3.21 H new ATOM 0 HH11 ARG A 19 13.330 5.301 6.585 1.00 64.44 H new ATOM 0 HH12 ARG A 19 14.291 6.238 5.437 1.00 64.44 H new ATOM 0 HH21 ARG A 19 15.047 3.515 3.438 1.00 62.23 H new ATOM 0 HH22 ARG A 19 15.239 5.252 3.698 1.00 62.23 H new ATOM 346 N ASN A 20 7.845 2.974 6.533 1.00 14.11 N ATOM 347 CA ASN A 20 6.753 2.757 7.506 1.00 13.42 C ATOM 348 C ASN A 20 5.433 2.420 6.767 1.00 61.54 C ATOM 349 O ASN A 20 4.721 1.486 7.150 1.00 73.54 O ATOM 350 CB ASN A 20 6.564 4.024 8.381 1.00 4.15 C ATOM 351 CG ASN A 20 7.862 4.435 9.068 1.00 40.35 C ATOM 352 OD1 ASN A 20 8.645 5.216 8.535 1.00 72.30 O ATOM 353 ND2 ASN A 20 8.121 3.886 10.236 1.00 4.15 N ATOM 0 H ASN A 20 8.172 3.940 6.502 1.00 14.11 H new ATOM 0 HA ASN A 20 7.018 1.917 8.149 1.00 13.42 H new ATOM 0 HB2 ASN A 20 6.206 4.845 7.760 1.00 4.15 H new ATOM 0 HB3 ASN A 20 5.798 3.836 9.133 1.00 4.15 H new ATOM 0 HD21 ASN A 20 8.991 4.106 10.721 1.00 4.15 H new ATOM 0 HD22 ASN A 20 7.452 3.240 10.656 1.00 4.15 H new ATOM 360 N ASP A 21 5.141 3.195 5.692 1.00 22.32 N ATOM 361 CA ASP A 21 3.946 2.987 4.830 1.00 3.32 C ATOM 362 C ASP A 21 3.941 1.581 4.186 1.00 40.01 C ATOM 363 O ASP A 21 2.912 0.904 4.172 1.00 72.35 O ATOM 364 CB ASP A 21 3.871 4.055 3.701 1.00 70.42 C ATOM 365 CG ASP A 21 3.742 5.493 4.222 1.00 42.10 C ATOM 366 OD1 ASP A 21 2.893 5.744 5.099 1.00 74.11 O ATOM 367 OD2 ASP A 21 4.457 6.393 3.727 1.00 13.32 O ATOM 0 H ASP A 21 5.724 3.979 5.398 1.00 22.32 H new ATOM 0 HA ASP A 21 3.077 3.083 5.481 1.00 3.32 H new ATOM 0 HB2 ASP A 21 4.765 3.981 3.082 1.00 70.42 H new ATOM 0 HB3 ASP A 21 3.019 3.833 3.058 1.00 70.42 H new ATOM 372 N ASP A 22 5.119 1.178 3.662 1.00 71.42 N ATOM 373 CA ASP A 22 5.351 -0.135 3.000 1.00 41.31 C ATOM 374 C ASP A 22 4.947 -1.328 3.889 1.00 0.15 C ATOM 375 O ASP A 22 4.301 -2.277 3.420 1.00 32.23 O ATOM 376 CB ASP A 22 6.845 -0.258 2.584 1.00 44.13 C ATOM 377 CG ASP A 22 7.230 0.753 1.495 1.00 20.42 C ATOM 378 OD1 ASP A 22 6.593 0.734 0.428 1.00 62.32 O ATOM 379 OD2 ASP A 22 8.173 1.551 1.688 1.00 25.24 O ATOM 0 H ASP A 22 5.954 1.763 3.685 1.00 71.42 H new ATOM 0 HA ASP A 22 4.715 -0.169 2.116 1.00 41.31 H new ATOM 0 HB2 ASP A 22 7.477 -0.105 3.459 1.00 44.13 H new ATOM 0 HB3 ASP A 22 7.038 -1.268 2.224 1.00 44.13 H new ATOM 384 N ARG A 23 5.330 -1.256 5.174 1.00 53.24 N ATOM 385 CA ARG A 23 4.973 -2.282 6.182 1.00 74.34 C ATOM 386 C ARG A 23 3.431 -2.422 6.334 1.00 1.10 C ATOM 387 O ARG A 23 2.899 -3.537 6.379 1.00 12.13 O ATOM 388 CB ARG A 23 5.610 -1.934 7.556 1.00 11.24 C ATOM 389 CG ARG A 23 5.372 -2.990 8.669 1.00 72.15 C ATOM 390 CD ARG A 23 5.843 -2.511 10.058 1.00 3.21 C ATOM 391 NE ARG A 23 5.073 -1.338 10.524 1.00 14.13 N ATOM 392 CZ ARG A 23 5.406 -0.550 11.528 1.00 32.24 C ATOM 393 NH1 ARG A 23 6.482 -0.746 12.217 1.00 32.24 N ATOM 394 NH2 ARG A 23 4.640 0.437 11.843 1.00 25.40 N ATOM 0 H ARG A 23 5.893 -0.492 5.547 1.00 53.24 H new ATOM 0 HA ARG A 23 5.366 -3.237 5.833 1.00 74.34 H new ATOM 0 HB2 ARG A 23 6.684 -1.805 7.421 1.00 11.24 H new ATOM 0 HB3 ARG A 23 5.214 -0.976 7.893 1.00 11.24 H new ATOM 0 HG2 ARG A 23 4.310 -3.231 8.714 1.00 72.15 H new ATOM 0 HG3 ARG A 23 5.897 -3.909 8.409 1.00 72.15 H new ATOM 0 HD2 ARG A 23 5.739 -3.323 10.777 1.00 3.21 H new ATOM 0 HD3 ARG A 23 6.902 -2.257 10.015 1.00 3.21 H new ATOM 0 HE ARG A 23 4.210 -1.119 10.026 1.00 14.13 H new ATOM 0 HH11 ARG A 23 7.098 -1.526 11.989 1.00 32.24 H new ATOM 0 HH12 ARG A 23 6.715 -0.120 12.988 1.00 32.24 H new ATOM 0 HH21 ARG A 23 3.782 0.605 11.317 1.00 25.40 H new ATOM 0 HH22 ARG A 23 4.891 1.050 12.618 1.00 25.40 H new ATOM 408 N VAL A 24 2.731 -1.271 6.383 1.00 23.25 N ATOM 409 CA VAL A 24 1.260 -1.212 6.575 1.00 42.42 C ATOM 410 C VAL A 24 0.501 -1.750 5.332 1.00 45.03 C ATOM 411 O VAL A 24 -0.503 -2.453 5.467 1.00 63.12 O ATOM 412 CB VAL A 24 0.777 0.254 6.912 1.00 73.12 C ATOM 413 CG1 VAL A 24 -0.719 0.285 7.306 1.00 43.11 C ATOM 414 CG2 VAL A 24 1.651 0.885 8.025 1.00 60.52 C ATOM 0 H VAL A 24 3.166 -0.353 6.291 1.00 23.25 H new ATOM 0 HA VAL A 24 1.027 -1.854 7.425 1.00 42.42 H new ATOM 0 HB VAL A 24 0.893 0.850 6.007 1.00 73.12 H new ATOM 0 HG11 VAL A 24 -1.015 1.310 7.531 1.00 43.11 H new ATOM 0 HG12 VAL A 24 -1.321 -0.094 6.480 1.00 43.11 H new ATOM 0 HG13 VAL A 24 -0.877 -0.339 8.185 1.00 43.11 H new ATOM 0 HG21 VAL A 24 1.297 1.894 8.238 1.00 60.52 H new ATOM 0 HG22 VAL A 24 1.583 0.279 8.928 1.00 60.52 H new ATOM 0 HG23 VAL A 24 2.688 0.927 7.693 1.00 60.52 H new ATOM 424 N ILE A 25 1.014 -1.429 4.125 1.00 53.40 N ATOM 425 CA ILE A 25 0.430 -1.910 2.850 1.00 31.55 C ATOM 426 C ILE A 25 0.522 -3.452 2.744 1.00 51.24 C ATOM 427 O ILE A 25 -0.490 -4.123 2.525 1.00 35.34 O ATOM 428 CB ILE A 25 1.114 -1.233 1.596 1.00 52.43 C ATOM 429 CG1 ILE A 25 0.921 0.317 1.638 1.00 43.32 C ATOM 430 CG2 ILE A 25 0.567 -1.812 0.254 1.00 32.11 C ATOM 431 CD1 ILE A 25 1.687 1.075 0.569 1.00 20.23 C ATOM 0 H ILE A 25 1.835 -0.836 4.005 1.00 53.40 H new ATOM 0 HA ILE A 25 -0.621 -1.622 2.852 1.00 31.55 H new ATOM 0 HB ILE A 25 2.179 -1.459 1.643 1.00 52.43 H new ATOM 0 HG12 ILE A 25 -0.141 0.541 1.535 1.00 43.32 H new ATOM 0 HG13 ILE A 25 1.230 0.683 2.617 1.00 43.32 H new ATOM 0 HG21 ILE A 25 1.063 -1.320 -0.583 1.00 32.11 H new ATOM 0 HG22 ILE A 25 0.763 -2.883 0.213 1.00 32.11 H new ATOM 0 HG23 ILE A 25 -0.507 -1.637 0.193 1.00 32.11 H new ATOM 0 HD11 ILE A 25 1.495 2.143 0.672 1.00 20.23 H new ATOM 0 HD12 ILE A 25 2.754 0.885 0.683 1.00 20.23 H new ATOM 0 HD13 ILE A 25 1.362 0.742 -0.417 1.00 20.23 H new ATOM 443 N LEU A 26 1.741 -3.996 2.944 1.00 52.12 N ATOM 444 CA LEU A 26 1.981 -5.463 2.975 1.00 44.14 C ATOM 445 C LEU A 26 1.137 -6.163 4.076 1.00 23.43 C ATOM 446 O LEU A 26 0.672 -7.295 3.886 1.00 64.44 O ATOM 447 CB LEU A 26 3.493 -5.751 3.188 1.00 63.20 C ATOM 448 CG LEU A 26 4.442 -5.343 2.015 1.00 54.32 C ATOM 449 CD1 LEU A 26 5.927 -5.532 2.405 1.00 24.21 C ATOM 450 CD2 LEU A 26 4.093 -6.116 0.715 1.00 65.53 C ATOM 0 H LEU A 26 2.584 -3.440 3.088 1.00 52.12 H new ATOM 0 HA LEU A 26 1.668 -5.872 2.014 1.00 44.14 H new ATOM 0 HB2 LEU A 26 3.818 -5.231 4.089 1.00 63.20 H new ATOM 0 HB3 LEU A 26 3.616 -6.818 3.374 1.00 63.20 H new ATOM 0 HG LEU A 26 4.288 -4.282 1.816 1.00 54.32 H new ATOM 0 HD11 LEU A 26 6.563 -5.240 1.569 1.00 24.21 H new ATOM 0 HD12 LEU A 26 6.158 -4.911 3.271 1.00 24.21 H new ATOM 0 HD13 LEU A 26 6.108 -6.578 2.651 1.00 24.21 H new ATOM 0 HD21 LEU A 26 4.770 -5.811 -0.083 1.00 65.53 H new ATOM 0 HD22 LEU A 26 4.197 -7.187 0.889 1.00 65.53 H new ATOM 0 HD23 LEU A 26 3.066 -5.894 0.424 1.00 65.53 H new ATOM 462 N LEU A 27 0.938 -5.467 5.210 1.00 5.34 N ATOM 463 CA LEU A 27 0.125 -5.974 6.341 1.00 72.14 C ATOM 464 C LEU A 27 -1.352 -6.168 5.923 1.00 65.44 C ATOM 465 O LEU A 27 -1.895 -7.273 6.024 1.00 43.13 O ATOM 466 CB LEU A 27 0.214 -5.005 7.558 1.00 64.14 C ATOM 467 CG LEU A 27 -0.444 -5.498 8.886 1.00 44.11 C ATOM 468 CD1 LEU A 27 0.267 -6.751 9.447 1.00 63.02 C ATOM 469 CD2 LEU A 27 -0.496 -4.360 9.931 1.00 55.02 C ATOM 0 H LEU A 27 1.333 -4.541 5.372 1.00 5.34 H new ATOM 0 HA LEU A 27 0.529 -6.944 6.633 1.00 72.14 H new ATOM 0 HB2 LEU A 27 1.266 -4.798 7.754 1.00 64.14 H new ATOM 0 HB3 LEU A 27 -0.250 -4.060 7.277 1.00 64.14 H new ATOM 0 HG LEU A 27 -1.469 -5.790 8.658 1.00 44.11 H new ATOM 0 HD11 LEU A 27 -0.220 -7.063 10.371 1.00 63.02 H new ATOM 0 HD12 LEU A 27 0.211 -7.558 8.717 1.00 63.02 H new ATOM 0 HD13 LEU A 27 1.312 -6.516 9.649 1.00 63.02 H new ATOM 0 HD21 LEU A 27 -0.958 -4.728 10.847 1.00 55.02 H new ATOM 0 HD22 LEU A 27 0.516 -4.018 10.147 1.00 55.02 H new ATOM 0 HD23 LEU A 27 -1.083 -3.530 9.536 1.00 55.02 H new ATOM 481 N GLU A 28 -1.974 -5.099 5.403 1.00 10.11 N ATOM 482 CA GLU A 28 -3.403 -5.101 5.021 1.00 50.42 C ATOM 483 C GLU A 28 -3.683 -5.927 3.739 1.00 21.10 C ATOM 484 O GLU A 28 -4.808 -6.383 3.533 1.00 0.33 O ATOM 485 CB GLU A 28 -3.905 -3.656 4.837 1.00 44.04 C ATOM 486 CG GLU A 28 -3.711 -2.743 6.068 1.00 1.13 C ATOM 487 CD GLU A 28 -4.270 -3.318 7.382 1.00 64.55 C ATOM 488 OE1 GLU A 28 -5.477 -3.611 7.445 1.00 1.45 O ATOM 489 OE2 GLU A 28 -3.506 -3.481 8.359 1.00 24.42 O ATOM 0 H GLU A 28 -1.506 -4.209 5.234 1.00 10.11 H new ATOM 0 HA GLU A 28 -3.947 -5.582 5.834 1.00 50.42 H new ATOM 0 HB2 GLU A 28 -3.387 -3.212 3.987 1.00 44.04 H new ATOM 0 HB3 GLU A 28 -4.965 -3.683 4.586 1.00 44.04 H new ATOM 0 HG2 GLU A 28 -2.646 -2.547 6.195 1.00 1.13 H new ATOM 0 HG3 GLU A 28 -4.190 -1.784 5.873 1.00 1.13 H new ATOM 496 N CYS A 29 -2.653 -6.104 2.886 1.00 24.42 N ATOM 497 CA CYS A 29 -2.753 -6.959 1.667 1.00 52.13 C ATOM 498 C CYS A 29 -2.856 -8.461 2.041 1.00 23.14 C ATOM 499 O CYS A 29 -3.458 -9.253 1.311 1.00 53.13 O ATOM 500 CB CYS A 29 -1.566 -6.713 0.700 1.00 0.21 C ATOM 501 SG CYS A 29 -1.583 -5.080 -0.078 1.00 3.40 S ATOM 0 H CYS A 29 -1.739 -5.669 3.012 1.00 24.42 H new ATOM 0 HA CYS A 29 -3.669 -6.676 1.148 1.00 52.13 H new ATOM 0 HB2 CYS A 29 -0.632 -6.834 1.248 1.00 0.21 H new ATOM 0 HB3 CYS A 29 -1.580 -7.476 -0.078 1.00 0.21 H new ATOM 0 HG CYS A 29 -1.158 -4.191 0.770 1.00 3.40 H new ATOM 507 N GLN A 30 -2.245 -8.836 3.183 1.00 14.22 N ATOM 508 CA GLN A 30 -2.336 -10.208 3.754 1.00 75.34 C ATOM 509 C GLN A 30 -3.586 -10.373 4.664 1.00 31.14 C ATOM 510 O GLN A 30 -4.169 -11.459 4.738 1.00 73.51 O ATOM 511 CB GLN A 30 -1.045 -10.539 4.546 1.00 73.22 C ATOM 512 CG GLN A 30 0.243 -10.551 3.694 1.00 34.30 C ATOM 513 CD GLN A 30 1.504 -10.799 4.525 1.00 61.02 C ATOM 514 OE1 GLN A 30 1.919 -11.935 4.731 1.00 71.35 O ATOM 515 NE2 GLN A 30 2.124 -9.738 5.015 1.00 4.42 N ATOM 0 H GLN A 30 -1.673 -8.201 3.740 1.00 14.22 H new ATOM 0 HA GLN A 30 -2.441 -10.908 2.925 1.00 75.34 H new ATOM 0 HB2 GLN A 30 -0.929 -9.810 5.348 1.00 73.22 H new ATOM 0 HB3 GLN A 30 -1.163 -11.515 5.017 1.00 73.22 H new ATOM 0 HG2 GLN A 30 0.160 -11.324 2.930 1.00 34.30 H new ATOM 0 HG3 GLN A 30 0.338 -9.597 3.174 1.00 34.30 H new ATOM 0 HE21 GLN A 30 1.759 -8.804 4.830 1.00 4.42 H new ATOM 0 HE22 GLN A 30 2.967 -9.854 5.578 1.00 4.42 H new ATOM 524 N LYS A 31 -3.971 -9.282 5.360 1.00 32.12 N ATOM 525 CA LYS A 31 -5.162 -9.255 6.252 1.00 14.42 C ATOM 526 C LYS A 31 -6.485 -9.194 5.440 1.00 55.32 C ATOM 527 O LYS A 31 -7.214 -10.188 5.323 1.00 13.21 O ATOM 528 CB LYS A 31 -5.093 -8.027 7.209 1.00 22.02 C ATOM 529 CG LYS A 31 -4.058 -8.103 8.347 1.00 60.23 C ATOM 530 CD LYS A 31 -3.982 -6.780 9.149 1.00 33.54 C ATOM 531 CE LYS A 31 -5.353 -6.312 9.679 1.00 13.24 C ATOM 532 NZ LYS A 31 -5.279 -4.969 10.300 1.00 31.24 N ATOM 0 H LYS A 31 -3.470 -8.394 5.323 1.00 32.12 H new ATOM 0 HA LYS A 31 -5.154 -10.178 6.832 1.00 14.42 H new ATOM 0 HB2 LYS A 31 -4.880 -7.140 6.612 1.00 22.02 H new ATOM 0 HB3 LYS A 31 -6.078 -7.884 7.652 1.00 22.02 H new ATOM 0 HG2 LYS A 31 -4.317 -8.921 9.020 1.00 60.23 H new ATOM 0 HG3 LYS A 31 -3.077 -8.332 7.931 1.00 60.23 H new ATOM 0 HD2 LYS A 31 -3.300 -6.911 9.989 1.00 33.54 H new ATOM 0 HD3 LYS A 31 -3.560 -6.001 8.514 1.00 33.54 H new ATOM 0 HE2 LYS A 31 -6.071 -6.293 8.859 1.00 13.24 H new ATOM 0 HE3 LYS A 31 -5.723 -7.030 10.411 1.00 13.24 H new ATOM 0 HZ1 LYS A 31 -6.232 -4.556 10.349 1.00 31.24 H new ATOM 0 HZ2 LYS A 31 -4.887 -5.051 11.260 1.00 31.24 H new ATOM 0 HZ3 LYS A 31 -4.665 -4.355 9.727 1.00 31.24 H new ATOM 546 N ARG A 32 -6.767 -7.997 4.889 1.00 23.20 N ATOM 547 CA ARG A 32 -8.045 -7.672 4.214 1.00 40.00 C ATOM 548 C ARG A 32 -8.050 -8.233 2.773 1.00 43.22 C ATOM 549 O ARG A 32 -9.074 -8.717 2.276 1.00 30.13 O ATOM 550 CB ARG A 32 -8.249 -6.124 4.198 1.00 31.41 C ATOM 551 CG ARG A 32 -7.920 -5.415 5.538 1.00 0.31 C ATOM 552 CD ARG A 32 -8.179 -3.891 5.503 1.00 25.10 C ATOM 553 NE ARG A 32 -9.615 -3.560 5.602 1.00 63.31 N ATOM 554 CZ ARG A 32 -10.329 -2.899 4.712 1.00 32.52 C ATOM 555 NH1 ARG A 32 -9.847 -2.604 3.547 1.00 32.42 N ATOM 556 NH2 ARG A 32 -11.556 -2.595 4.983 1.00 3.12 N ATOM 0 H ARG A 32 -6.108 -7.218 4.899 1.00 23.20 H new ATOM 0 HA ARG A 32 -8.866 -8.133 4.762 1.00 40.00 H new ATOM 0 HB2 ARG A 32 -7.625 -5.697 3.413 1.00 31.41 H new ATOM 0 HB3 ARG A 32 -9.285 -5.910 3.934 1.00 31.41 H new ATOM 0 HG2 ARG A 32 -8.518 -5.860 6.333 1.00 0.31 H new ATOM 0 HG3 ARG A 32 -6.874 -5.593 5.788 1.00 0.31 H new ATOM 0 HD2 ARG A 32 -7.642 -3.415 6.324 1.00 25.10 H new ATOM 0 HD3 ARG A 32 -7.777 -3.478 4.578 1.00 25.10 H new ATOM 0 HE ARG A 32 -10.102 -3.874 6.441 1.00 63.31 H new ATOM 0 HH11 ARG A 32 -8.897 -2.884 3.302 1.00 32.42 H new ATOM 0 HH12 ARG A 32 -10.417 -2.092 2.874 1.00 32.42 H new ATOM 0 HH21 ARG A 32 -11.963 -2.866 5.878 1.00 3.12 H new ATOM 0 HH22 ARG A 32 -12.117 -2.084 4.302 1.00 3.12 H new ATOM 570 N GLY A 33 -6.871 -8.175 2.128 1.00 14.41 N ATOM 571 CA GLY A 33 -6.693 -8.588 0.727 1.00 52.44 C ATOM 572 C GLY A 33 -6.143 -7.446 -0.144 1.00 40.23 C ATOM 573 O GLY A 33 -6.239 -6.281 0.248 1.00 14.23 O ATOM 0 H GLY A 33 -6.013 -7.839 2.566 1.00 14.41 H new ATOM 0 HA2 GLY A 33 -6.012 -9.438 0.683 1.00 52.44 H new ATOM 0 HA3 GLY A 33 -7.648 -8.924 0.324 1.00 52.44 H new ATOM 577 N PRO A 34 -5.541 -7.734 -1.345 1.00 3.05 N ATOM 578 CA PRO A 34 -5.037 -6.690 -2.288 1.00 15.04 C ATOM 579 C PRO A 34 -6.166 -6.003 -3.122 1.00 35.00 C ATOM 580 O PRO A 34 -5.963 -5.669 -4.296 1.00 53.20 O ATOM 581 CB PRO A 34 -4.038 -7.486 -3.195 1.00 13.14 C ATOM 582 CG PRO A 34 -3.931 -8.856 -2.577 1.00 35.02 C ATOM 583 CD PRO A 34 -5.239 -9.085 -1.862 1.00 24.43 C ATOM 0 HA PRO A 34 -4.577 -5.853 -1.763 1.00 15.04 H new ATOM 0 HB2 PRO A 34 -4.403 -7.546 -4.220 1.00 13.14 H new ATOM 0 HB3 PRO A 34 -3.065 -6.995 -3.231 1.00 13.14 H new ATOM 0 HG2 PRO A 34 -3.763 -9.617 -3.339 1.00 35.02 H new ATOM 0 HG3 PRO A 34 -3.092 -8.908 -1.884 1.00 35.02 H new ATOM 0 HD2 PRO A 34 -6.015 -9.448 -2.536 1.00 24.43 H new ATOM 0 HD3 PRO A 34 -5.144 -9.818 -1.061 1.00 24.43 H new ATOM 591 N SER A 35 -7.331 -5.755 -2.492 1.00 0.11 N ATOM 592 CA SER A 35 -8.491 -5.092 -3.137 1.00 62.44 C ATOM 593 C SER A 35 -8.273 -3.569 -3.283 1.00 21.34 C ATOM 594 O SER A 35 -7.538 -2.954 -2.501 1.00 15.44 O ATOM 595 CB SER A 35 -9.778 -5.358 -2.321 1.00 22.42 C ATOM 596 OG SER A 35 -10.903 -4.659 -2.844 1.00 31.50 O ATOM 0 H SER A 35 -7.499 -6.008 -1.518 1.00 0.11 H new ATOM 0 HA SER A 35 -8.596 -5.514 -4.136 1.00 62.44 H new ATOM 0 HB2 SER A 35 -9.988 -6.428 -2.316 1.00 22.42 H new ATOM 0 HB3 SER A 35 -9.617 -5.060 -1.285 1.00 22.42 H new ATOM 0 HG SER A 35 -11.693 -4.857 -2.300 1.00 31.50 H new ATOM 602 N SER A 36 -8.952 -2.973 -4.281 1.00 22.24 N ATOM 603 CA SER A 36 -8.907 -1.516 -4.556 1.00 63.25 C ATOM 604 C SER A 36 -9.438 -0.686 -3.360 1.00 22.24 C ATOM 605 O SER A 36 -8.945 0.410 -3.080 1.00 70.30 O ATOM 606 CB SER A 36 -9.729 -1.197 -5.821 1.00 14.11 C ATOM 607 OG SER A 36 -11.111 -1.493 -5.631 1.00 4.33 O ATOM 0 H SER A 36 -9.552 -3.488 -4.926 1.00 22.24 H new ATOM 0 HA SER A 36 -7.864 -1.240 -4.713 1.00 63.25 H new ATOM 0 HB2 SER A 36 -9.613 -0.144 -6.077 1.00 14.11 H new ATOM 0 HB3 SER A 36 -9.344 -1.774 -6.662 1.00 14.11 H new ATOM 0 HG SER A 36 -11.607 -1.279 -6.449 1.00 4.33 H new ATOM 613 N LYS A 37 -10.447 -1.241 -2.654 1.00 21.32 N ATOM 614 CA LYS A 37 -11.039 -0.611 -1.448 1.00 52.32 C ATOM 615 C LYS A 37 -10.106 -0.728 -0.213 1.00 1.32 C ATOM 616 O LYS A 37 -10.240 0.042 0.745 1.00 33.34 O ATOM 617 CB LYS A 37 -12.435 -1.222 -1.151 1.00 52.41 C ATOM 618 CG LYS A 37 -13.486 -0.991 -2.268 1.00 1.21 C ATOM 619 CD LYS A 37 -14.902 -1.493 -1.880 1.00 32.11 C ATOM 620 CE LYS A 37 -15.484 -0.772 -0.642 1.00 55.32 C ATOM 621 NZ LYS A 37 -16.837 -1.273 -0.279 1.00 3.21 N ATOM 0 H LYS A 37 -10.874 -2.134 -2.900 1.00 21.32 H new ATOM 0 HA LYS A 37 -11.159 0.452 -1.655 1.00 52.32 H new ATOM 0 HB2 LYS A 37 -12.322 -2.294 -0.991 1.00 52.41 H new ATOM 0 HB3 LYS A 37 -12.813 -0.799 -0.220 1.00 52.41 H new ATOM 0 HG2 LYS A 37 -13.534 0.073 -2.500 1.00 1.21 H new ATOM 0 HG3 LYS A 37 -13.162 -1.500 -3.176 1.00 1.21 H new ATOM 0 HD2 LYS A 37 -15.575 -1.351 -2.725 1.00 32.11 H new ATOM 0 HD3 LYS A 37 -14.860 -2.564 -1.682 1.00 32.11 H new ATOM 0 HE2 LYS A 37 -14.810 -0.907 0.204 1.00 55.32 H new ATOM 0 HE3 LYS A 37 -15.537 0.299 -0.840 1.00 55.32 H new ATOM 0 HZ1 LYS A 37 -17.185 -0.760 0.556 1.00 3.21 H new ATOM 0 HZ2 LYS A 37 -17.489 -1.121 -1.075 1.00 3.21 H new ATOM 0 HZ3 LYS A 37 -16.785 -2.289 -0.064 1.00 3.21 H new ATOM 635 N THR A 38 -9.144 -1.675 -0.249 1.00 63.05 N ATOM 636 CA THR A 38 -8.100 -1.798 0.800 1.00 23.42 C ATOM 637 C THR A 38 -7.021 -0.725 0.568 1.00 35.32 C ATOM 638 O THR A 38 -6.465 -0.178 1.515 1.00 65.44 O ATOM 639 CB THR A 38 -7.462 -3.234 0.845 1.00 54.32 C ATOM 640 OG1 THR A 38 -8.463 -4.195 1.225 1.00 12.50 O ATOM 641 CG2 THR A 38 -6.279 -3.344 1.832 1.00 60.11 C ATOM 0 H THR A 38 -9.066 -2.368 -0.993 1.00 63.05 H new ATOM 0 HA THR A 38 -8.573 -1.642 1.770 1.00 23.42 H new ATOM 0 HB THR A 38 -7.078 -3.433 -0.155 1.00 54.32 H new ATOM 0 HG1 THR A 38 -8.140 -5.099 1.028 1.00 12.50 H new ATOM 0 HG21 THR A 38 -5.884 -4.360 1.815 1.00 60.11 H new ATOM 0 HG22 THR A 38 -5.495 -2.645 1.540 1.00 60.11 H new ATOM 0 HG23 THR A 38 -6.622 -3.105 2.839 1.00 60.11 H new ATOM 649 N PHE A 39 -6.767 -0.412 -0.710 1.00 54.30 N ATOM 650 CA PHE A 39 -5.874 0.696 -1.116 1.00 41.32 C ATOM 651 C PHE A 39 -6.515 2.075 -0.811 1.00 44.24 C ATOM 652 O PHE A 39 -5.813 3.049 -0.540 1.00 62.33 O ATOM 653 CB PHE A 39 -5.536 0.564 -2.617 1.00 50.00 C ATOM 654 CG PHE A 39 -4.850 -0.759 -2.988 1.00 54.53 C ATOM 655 CD1 PHE A 39 -3.818 -1.278 -2.202 1.00 72.22 C ATOM 656 CD2 PHE A 39 -5.238 -1.479 -4.116 1.00 0.11 C ATOM 657 CE1 PHE A 39 -3.205 -2.471 -2.536 1.00 62.32 C ATOM 658 CE2 PHE A 39 -4.623 -2.670 -4.447 1.00 71.31 C ATOM 659 CZ PHE A 39 -3.608 -3.166 -3.655 1.00 64.51 C ATOM 0 H PHE A 39 -7.173 -0.918 -1.497 1.00 54.30 H new ATOM 0 HA PHE A 39 -4.952 0.633 -0.537 1.00 41.32 H new ATOM 0 HB2 PHE A 39 -6.455 0.660 -3.196 1.00 50.00 H new ATOM 0 HB3 PHE A 39 -4.888 1.391 -2.907 1.00 50.00 H new ATOM 0 HD1 PHE A 39 -3.495 -0.740 -1.323 1.00 72.22 H new ATOM 0 HD2 PHE A 39 -6.032 -1.099 -4.741 1.00 0.11 H new ATOM 0 HE1 PHE A 39 -2.408 -2.859 -1.918 1.00 62.32 H new ATOM 0 HE2 PHE A 39 -4.937 -3.213 -5.326 1.00 71.31 H new ATOM 0 HZ PHE A 39 -3.129 -4.099 -3.912 1.00 64.51 H new ATOM 669 N ALA A 40 -7.860 2.133 -0.874 1.00 32.22 N ATOM 670 CA ALA A 40 -8.647 3.310 -0.431 1.00 11.22 C ATOM 671 C ALA A 40 -8.592 3.486 1.112 1.00 34.12 C ATOM 672 O ALA A 40 -8.580 4.611 1.624 1.00 0.33 O ATOM 673 CB ALA A 40 -10.102 3.186 -0.904 1.00 55.10 C ATOM 0 H ALA A 40 -8.434 1.369 -1.232 1.00 32.22 H new ATOM 0 HA ALA A 40 -8.202 4.197 -0.881 1.00 11.22 H new ATOM 0 HB1 ALA A 40 -10.668 4.056 -0.572 1.00 55.10 H new ATOM 0 HB2 ALA A 40 -10.127 3.130 -1.992 1.00 55.10 H new ATOM 0 HB3 ALA A 40 -10.545 2.283 -0.484 1.00 55.10 H new ATOM 679 N TYR A 41 -8.578 2.350 1.839 1.00 43.43 N ATOM 680 CA TYR A 41 -8.354 2.324 3.306 1.00 15.24 C ATOM 681 C TYR A 41 -6.934 2.848 3.654 1.00 41.04 C ATOM 682 O TYR A 41 -6.770 3.705 4.523 1.00 73.35 O ATOM 683 CB TYR A 41 -8.558 0.877 3.845 1.00 53.32 C ATOM 684 CG TYR A 41 -8.211 0.700 5.337 1.00 34.15 C ATOM 685 CD1 TYR A 41 -9.065 1.179 6.333 1.00 11.14 C ATOM 686 CD2 TYR A 41 -7.022 0.074 5.746 1.00 1.32 C ATOM 687 CE1 TYR A 41 -8.746 1.049 7.671 1.00 1.12 C ATOM 688 CE2 TYR A 41 -6.708 -0.061 7.084 1.00 10.10 C ATOM 689 CZ TYR A 41 -7.571 0.430 8.041 1.00 22.54 C ATOM 690 OH TYR A 41 -7.250 0.309 9.379 1.00 20.03 O ATOM 0 H TYR A 41 -8.721 1.426 1.431 1.00 43.43 H new ATOM 0 HA TYR A 41 -9.079 2.982 3.785 1.00 15.24 H new ATOM 0 HB2 TYR A 41 -9.597 0.587 3.689 1.00 53.32 H new ATOM 0 HB3 TYR A 41 -7.945 0.193 3.258 1.00 53.32 H new ATOM 0 HD1 TYR A 41 -9.991 1.659 6.052 1.00 11.14 H new ATOM 0 HD2 TYR A 41 -6.341 -0.309 5.000 1.00 1.32 H new ATOM 0 HE1 TYR A 41 -9.416 1.432 8.426 1.00 1.12 H new ATOM 0 HE2 TYR A 41 -5.791 -0.549 7.380 1.00 10.10 H new ATOM 0 HH TYR A 41 -6.390 -0.152 9.469 1.00 20.03 H new ATOM 700 N LEU A 42 -5.929 2.317 2.944 1.00 42.33 N ATOM 701 CA LEU A 42 -4.503 2.700 3.086 1.00 71.24 C ATOM 702 C LEU A 42 -4.236 4.155 2.624 1.00 24.44 C ATOM 703 O LEU A 42 -3.255 4.765 3.030 1.00 61.41 O ATOM 704 CB LEU A 42 -3.627 1.702 2.299 1.00 53.00 C ATOM 705 CG LEU A 42 -3.551 0.260 2.899 1.00 50.44 C ATOM 706 CD1 LEU A 42 -2.995 -0.764 1.882 1.00 54.34 C ATOM 707 CD2 LEU A 42 -2.721 0.265 4.199 1.00 34.43 C ATOM 0 H LEU A 42 -6.079 1.595 2.239 1.00 42.33 H new ATOM 0 HA LEU A 42 -4.244 2.660 4.144 1.00 71.24 H new ATOM 0 HB2 LEU A 42 -4.009 1.634 1.280 1.00 53.00 H new ATOM 0 HB3 LEU A 42 -2.616 2.104 2.234 1.00 53.00 H new ATOM 0 HG LEU A 42 -4.567 -0.055 3.136 1.00 50.44 H new ATOM 0 HD11 LEU A 42 -2.960 -1.752 2.342 1.00 54.34 H new ATOM 0 HD12 LEU A 42 -3.642 -0.795 1.006 1.00 54.34 H new ATOM 0 HD13 LEU A 42 -1.990 -0.468 1.580 1.00 54.34 H new ATOM 0 HD21 LEU A 42 -2.676 -0.745 4.606 1.00 34.43 H new ATOM 0 HD22 LEU A 42 -1.711 0.615 3.985 1.00 34.43 H new ATOM 0 HD23 LEU A 42 -3.188 0.929 4.926 1.00 34.43 H new ATOM 719 N ALA A 43 -5.114 4.687 1.760 1.00 4.23 N ATOM 720 CA ALA A 43 -5.098 6.110 1.368 1.00 11.12 C ATOM 721 C ALA A 43 -5.388 7.026 2.579 1.00 73.33 C ATOM 722 O ALA A 43 -4.610 7.921 2.891 1.00 21.43 O ATOM 723 CB ALA A 43 -6.112 6.364 0.242 1.00 70.21 C ATOM 0 H ALA A 43 -5.855 4.147 1.313 1.00 4.23 H new ATOM 0 HA ALA A 43 -4.100 6.350 1.001 1.00 11.12 H new ATOM 0 HB1 ALA A 43 -6.090 7.417 -0.037 1.00 70.21 H new ATOM 0 HB2 ALA A 43 -5.855 5.754 -0.624 1.00 70.21 H new ATOM 0 HB3 ALA A 43 -7.112 6.101 0.587 1.00 70.21 H new ATOM 729 N ALA A 44 -6.509 6.758 3.271 1.00 31.11 N ATOM 730 CA ALA A 44 -6.928 7.532 4.467 1.00 5.30 C ATOM 731 C ALA A 44 -6.029 7.248 5.702 1.00 13.10 C ATOM 732 O ALA A 44 -5.873 8.100 6.579 1.00 64.10 O ATOM 733 CB ALA A 44 -8.397 7.239 4.793 1.00 54.13 C ATOM 0 H ALA A 44 -7.151 6.005 3.024 1.00 31.11 H new ATOM 0 HA ALA A 44 -6.813 8.589 4.228 1.00 5.30 H new ATOM 0 HB1 ALA A 44 -8.696 7.811 5.672 1.00 54.13 H new ATOM 0 HB2 ALA A 44 -9.021 7.523 3.946 1.00 54.13 H new ATOM 0 HB3 ALA A 44 -8.520 6.175 4.994 1.00 54.13 H new ATOM 739 N LYS A 45 -5.450 6.032 5.755 1.00 72.33 N ATOM 740 CA LYS A 45 -4.541 5.605 6.846 1.00 43.14 C ATOM 741 C LYS A 45 -3.168 6.305 6.737 1.00 52.13 C ATOM 742 O LYS A 45 -2.650 6.834 7.724 1.00 54.43 O ATOM 743 CB LYS A 45 -4.362 4.052 6.835 1.00 50.42 C ATOM 744 CG LYS A 45 -3.383 3.433 7.891 1.00 50.43 C ATOM 745 CD LYS A 45 -3.883 3.465 9.370 1.00 15.12 C ATOM 746 CE LYS A 45 -3.692 4.823 10.080 1.00 30.12 C ATOM 747 NZ LYS A 45 -4.213 4.819 11.468 1.00 24.23 N ATOM 0 H LYS A 45 -5.597 5.316 5.044 1.00 72.33 H new ATOM 0 HA LYS A 45 -4.995 5.899 7.792 1.00 43.14 H new ATOM 0 HB2 LYS A 45 -5.343 3.599 6.978 1.00 50.42 H new ATOM 0 HB3 LYS A 45 -4.017 3.759 5.843 1.00 50.42 H new ATOM 0 HG2 LYS A 45 -3.186 2.397 7.615 1.00 50.43 H new ATOM 0 HG3 LYS A 45 -2.433 3.964 7.835 1.00 50.43 H new ATOM 0 HD2 LYS A 45 -4.941 3.205 9.388 1.00 15.12 H new ATOM 0 HD3 LYS A 45 -3.356 2.696 9.935 1.00 15.12 H new ATOM 0 HE2 LYS A 45 -2.632 5.075 10.095 1.00 30.12 H new ATOM 0 HE3 LYS A 45 -4.197 5.602 9.509 1.00 30.12 H new ATOM 0 HZ1 LYS A 45 -4.060 5.753 11.899 1.00 24.23 H new ATOM 0 HZ2 LYS A 45 -5.231 4.606 11.456 1.00 24.23 H new ATOM 0 HZ3 LYS A 45 -3.714 4.095 12.024 1.00 24.23 H new ATOM 761 N LEU A 46 -2.597 6.309 5.524 1.00 13.21 N ATOM 762 CA LEU A 46 -1.215 6.783 5.273 1.00 53.44 C ATOM 763 C LEU A 46 -1.179 8.216 4.676 1.00 33.15 C ATOM 764 O LEU A 46 -0.100 8.704 4.321 1.00 14.41 O ATOM 765 CB LEU A 46 -0.509 5.772 4.324 1.00 3.33 C ATOM 766 CG LEU A 46 -0.554 4.270 4.772 1.00 71.24 C ATOM 767 CD1 LEU A 46 0.073 3.342 3.712 1.00 21.13 C ATOM 768 CD2 LEU A 46 0.106 4.075 6.156 1.00 70.41 C ATOM 0 H LEU A 46 -3.075 5.985 4.684 1.00 13.21 H new ATOM 0 HA LEU A 46 -0.689 6.837 6.226 1.00 53.44 H new ATOM 0 HB2 LEU A 46 -0.964 5.851 3.337 1.00 3.33 H new ATOM 0 HB3 LEU A 46 0.534 6.069 4.219 1.00 3.33 H new ATOM 0 HG LEU A 46 -1.603 3.990 4.867 1.00 71.24 H new ATOM 0 HD11 LEU A 46 0.024 2.309 4.058 1.00 21.13 H new ATOM 0 HD12 LEU A 46 -0.475 3.438 2.775 1.00 21.13 H new ATOM 0 HD13 LEU A 46 1.114 3.622 3.553 1.00 21.13 H new ATOM 0 HD21 LEU A 46 0.058 3.023 6.437 1.00 70.41 H new ATOM 0 HD22 LEU A 46 1.148 4.391 6.110 1.00 70.41 H new ATOM 0 HD23 LEU A 46 -0.422 4.673 6.898 1.00 70.41 H new ATOM 780 N ASP A 47 -2.367 8.875 4.568 1.00 31.31 N ATOM 781 CA ASP A 47 -2.526 10.232 3.959 1.00 42.31 C ATOM 782 C ASP A 47 -2.107 10.257 2.456 1.00 24.53 C ATOM 783 O ASP A 47 -1.677 11.290 1.925 1.00 32.53 O ATOM 784 CB ASP A 47 -1.768 11.306 4.786 1.00 23.22 C ATOM 785 CG ASP A 47 -2.334 11.466 6.207 1.00 23.41 C ATOM 786 OD1 ASP A 47 -3.354 12.167 6.366 1.00 25.34 O ATOM 787 OD2 ASP A 47 -1.768 10.894 7.166 1.00 12.22 O ATOM 0 H ASP A 47 -3.246 8.480 4.902 1.00 31.31 H new ATOM 0 HA ASP A 47 -3.588 10.478 3.988 1.00 42.31 H new ATOM 0 HB2 ASP A 47 -0.714 11.035 4.847 1.00 23.22 H new ATOM 0 HB3 ASP A 47 -1.822 12.263 4.268 1.00 23.22 H new ATOM 792 N LYS A 48 -2.276 9.105 1.785 1.00 14.44 N ATOM 793 CA LYS A 48 -1.967 8.916 0.350 1.00 14.42 C ATOM 794 C LYS A 48 -3.275 8.899 -0.489 1.00 1.13 C ATOM 795 O LYS A 48 -4.341 9.287 -0.005 1.00 73.41 O ATOM 796 CB LYS A 48 -1.182 7.588 0.170 1.00 14.31 C ATOM 797 CG LYS A 48 0.067 7.444 1.064 1.00 32.00 C ATOM 798 CD LYS A 48 1.092 8.588 0.886 1.00 65.32 C ATOM 799 CE LYS A 48 2.404 8.323 1.641 1.00 72.12 C ATOM 800 NZ LYS A 48 2.210 8.097 3.097 1.00 64.01 N ATOM 0 H LYS A 48 -2.638 8.261 2.229 1.00 14.44 H new ATOM 0 HA LYS A 48 -1.354 9.746 -0.003 1.00 14.42 H new ATOM 0 HB2 LYS A 48 -1.855 6.755 0.374 1.00 14.31 H new ATOM 0 HB3 LYS A 48 -0.876 7.502 -0.873 1.00 14.31 H new ATOM 0 HG2 LYS A 48 -0.246 7.407 2.107 1.00 32.00 H new ATOM 0 HG3 LYS A 48 0.554 6.494 0.843 1.00 32.00 H new ATOM 0 HD2 LYS A 48 1.306 8.718 -0.175 1.00 65.32 H new ATOM 0 HD3 LYS A 48 0.655 9.522 1.240 1.00 65.32 H new ATOM 0 HE2 LYS A 48 2.895 7.452 1.208 1.00 72.12 H new ATOM 0 HE3 LYS A 48 3.075 9.170 1.498 1.00 72.12 H new ATOM 0 HZ1 LYS A 48 3.089 8.326 3.604 1.00 64.01 H new ATOM 0 HZ2 LYS A 48 1.442 8.706 3.444 1.00 64.01 H new ATOM 0 HZ3 LYS A 48 1.964 7.100 3.264 1.00 64.01 H new ATOM 814 N ASN A 49 -3.190 8.447 -1.758 1.00 25.02 N ATOM 815 CA ASN A 49 -4.362 8.333 -2.669 1.00 22.10 C ATOM 816 C ASN A 49 -4.557 6.857 -3.121 1.00 0.44 C ATOM 817 O ASN A 49 -3.556 6.167 -3.312 1.00 71.34 O ATOM 818 CB ASN A 49 -4.155 9.240 -3.897 1.00 33.10 C ATOM 819 CG ASN A 49 -3.887 10.713 -3.567 1.00 52.14 C ATOM 820 OD1 ASN A 49 -4.491 11.240 -2.515 1.00 61.41 O flip ATOM 821 ND2 ASN A 49 -3.151 11.386 -4.280 1.00 52.13 N flip ATOM 0 H ASN A 49 -2.312 8.150 -2.184 1.00 25.02 H new ATOM 0 HA ASN A 49 -5.257 8.651 -2.134 1.00 22.10 H new ATOM 0 HB2 ASN A 49 -3.319 8.854 -4.480 1.00 33.10 H new ATOM 0 HB3 ASN A 49 -5.040 9.179 -4.530 1.00 33.10 H new ATOM 0 HD21 ASN A 49 -2.694 10.961 -5.087 1.00 52.13 H new ATOM 0 HD22 ASN A 49 -2.995 12.371 -4.066 1.00 52.13 H new ATOM 828 N PRO A 50 -5.836 6.366 -3.326 1.00 3.14 N ATOM 829 CA PRO A 50 -6.135 4.926 -3.644 1.00 43.31 C ATOM 830 C PRO A 50 -5.305 4.331 -4.817 1.00 71.35 C ATOM 831 O PRO A 50 -4.755 3.231 -4.706 1.00 75.02 O ATOM 832 CB PRO A 50 -7.647 4.952 -3.989 1.00 24.33 C ATOM 833 CG PRO A 50 -8.184 6.114 -3.213 1.00 41.51 C ATOM 834 CD PRO A 50 -7.095 7.165 -3.250 1.00 55.31 C ATOM 0 HA PRO A 50 -5.870 4.280 -2.807 1.00 43.31 H new ATOM 0 HB2 PRO A 50 -7.809 5.080 -5.059 1.00 24.33 H new ATOM 0 HB3 PRO A 50 -8.137 4.021 -3.702 1.00 24.33 H new ATOM 0 HG2 PRO A 50 -9.106 6.489 -3.657 1.00 41.51 H new ATOM 0 HG3 PRO A 50 -8.417 5.827 -2.188 1.00 41.51 H new ATOM 0 HD2 PRO A 50 -7.204 7.824 -4.111 1.00 55.31 H new ATOM 0 HD3 PRO A 50 -7.116 7.795 -2.361 1.00 55.31 H new ATOM 842 N ASN A 51 -5.211 5.092 -5.926 1.00 23.03 N ATOM 843 CA ASN A 51 -4.444 4.693 -7.137 1.00 13.33 C ATOM 844 C ASN A 51 -2.929 4.630 -6.841 1.00 55.25 C ATOM 845 O ASN A 51 -2.239 3.712 -7.276 1.00 42.30 O ATOM 846 CB ASN A 51 -4.702 5.685 -8.306 1.00 23.02 C ATOM 847 CG ASN A 51 -6.166 5.763 -8.752 1.00 44.32 C ATOM 848 OD1 ASN A 51 -7.091 5.603 -7.959 1.00 40.43 O ATOM 849 ND2 ASN A 51 -6.391 6.025 -10.023 1.00 23.34 N ATOM 0 H ASN A 51 -5.663 6.002 -6.013 1.00 23.03 H new ATOM 0 HA ASN A 51 -4.787 3.700 -7.428 1.00 13.33 H new ATOM 0 HB2 ASN A 51 -4.373 6.679 -8.004 1.00 23.02 H new ATOM 0 HB3 ASN A 51 -4.089 5.392 -9.158 1.00 23.02 H new ATOM 0 HD21 ASN A 51 -7.348 6.099 -10.367 1.00 23.34 H new ATOM 0 HD22 ASN A 51 -5.608 6.154 -10.664 1.00 23.34 H new ATOM 856 N GLN A 52 -2.437 5.623 -6.081 1.00 54.34 N ATOM 857 CA GLN A 52 -1.008 5.744 -5.710 1.00 72.04 C ATOM 858 C GLN A 52 -0.555 4.602 -4.760 1.00 50.31 C ATOM 859 O GLN A 52 0.588 4.132 -4.844 1.00 35.51 O ATOM 860 CB GLN A 52 -0.732 7.160 -5.096 1.00 51.10 C ATOM 861 CG GLN A 52 -0.600 8.306 -6.136 1.00 72.31 C ATOM 862 CD GLN A 52 -1.831 8.544 -7.027 1.00 54.05 C ATOM 863 OE1 GLN A 52 -2.661 9.508 -6.680 1.00 41.10 O flip ATOM 864 NE2 GLN A 52 -2.002 7.904 -8.060 1.00 72.55 N flip ATOM 0 H GLN A 52 -3.019 6.371 -5.702 1.00 54.34 H new ATOM 0 HA GLN A 52 -0.410 5.640 -6.616 1.00 72.04 H new ATOM 0 HB2 GLN A 52 -1.540 7.405 -4.406 1.00 51.10 H new ATOM 0 HB3 GLN A 52 0.185 7.114 -4.509 1.00 51.10 H new ATOM 0 HG2 GLN A 52 -0.375 9.230 -5.604 1.00 72.31 H new ATOM 0 HG3 GLN A 52 0.254 8.092 -6.778 1.00 72.31 H new ATOM 0 HE21 GLN A 52 -1.350 7.161 -8.314 1.00 72.55 H new ATOM 0 HE22 GLN A 52 -2.796 8.115 -8.665 1.00 72.55 H new ATOM 873 N VAL A 53 -1.464 4.155 -3.868 1.00 32.34 N ATOM 874 CA VAL A 53 -1.223 2.985 -2.983 1.00 31.53 C ATOM 875 C VAL A 53 -1.253 1.667 -3.801 1.00 11.23 C ATOM 876 O VAL A 53 -0.458 0.752 -3.560 1.00 74.53 O ATOM 877 CB VAL A 53 -2.275 2.897 -1.813 1.00 4.25 C ATOM 878 CG1 VAL A 53 -1.986 1.689 -0.889 1.00 51.12 C ATOM 879 CG2 VAL A 53 -2.321 4.207 -0.989 1.00 42.24 C ATOM 0 H VAL A 53 -2.379 4.587 -3.738 1.00 32.34 H new ATOM 0 HA VAL A 53 -0.236 3.123 -2.541 1.00 31.53 H new ATOM 0 HB VAL A 53 -3.253 2.753 -2.272 1.00 4.25 H new ATOM 0 HG11 VAL A 53 -2.728 1.655 -0.092 1.00 51.12 H new ATOM 0 HG12 VAL A 53 -2.034 0.767 -1.469 1.00 51.12 H new ATOM 0 HG13 VAL A 53 -0.992 1.793 -0.455 1.00 51.12 H new ATOM 0 HG21 VAL A 53 -3.057 4.109 -0.191 1.00 42.24 H new ATOM 0 HG22 VAL A 53 -1.340 4.399 -0.555 1.00 42.24 H new ATOM 0 HG23 VAL A 53 -2.599 5.036 -1.639 1.00 42.24 H new ATOM 889 N SER A 54 -2.184 1.608 -4.769 1.00 21.50 N ATOM 890 CA SER A 54 -2.348 0.459 -5.691 1.00 23.42 C ATOM 891 C SER A 54 -1.057 0.216 -6.515 1.00 14.32 C ATOM 892 O SER A 54 -0.593 -0.926 -6.654 1.00 35.31 O ATOM 893 CB SER A 54 -3.560 0.708 -6.624 1.00 4.50 C ATOM 894 OG SER A 54 -3.871 -0.430 -7.411 1.00 3.15 O ATOM 0 H SER A 54 -2.852 2.360 -4.939 1.00 21.50 H new ATOM 0 HA SER A 54 -2.534 -0.439 -5.102 1.00 23.42 H new ATOM 0 HB2 SER A 54 -4.428 0.982 -6.024 1.00 4.50 H new ATOM 0 HB3 SER A 54 -3.345 1.553 -7.278 1.00 4.50 H new ATOM 0 HG SER A 54 -4.641 -0.231 -7.983 1.00 3.15 H new ATOM 900 N GLU A 55 -0.470 1.315 -7.033 1.00 1.53 N ATOM 901 CA GLU A 55 0.836 1.281 -7.728 1.00 42.10 C ATOM 902 C GLU A 55 1.966 0.843 -6.764 1.00 55.34 C ATOM 903 O GLU A 55 2.793 -0.002 -7.110 1.00 21.14 O ATOM 904 CB GLU A 55 1.171 2.671 -8.344 1.00 64.40 C ATOM 905 CG GLU A 55 0.165 3.184 -9.402 1.00 64.33 C ATOM 906 CD GLU A 55 0.085 2.300 -10.665 1.00 63.44 C ATOM 907 OE1 GLU A 55 1.078 2.240 -11.416 1.00 1.32 O ATOM 908 OE2 GLU A 55 -0.960 1.666 -10.911 1.00 45.43 O ATOM 0 H GLU A 55 -0.884 2.246 -6.982 1.00 1.53 H new ATOM 0 HA GLU A 55 0.764 0.550 -8.533 1.00 42.10 H new ATOM 0 HB2 GLU A 55 1.231 3.403 -7.538 1.00 64.40 H new ATOM 0 HB3 GLU A 55 2.159 2.619 -8.801 1.00 64.40 H new ATOM 0 HG2 GLU A 55 -0.825 3.245 -8.949 1.00 64.33 H new ATOM 0 HG3 GLU A 55 0.445 4.196 -9.695 1.00 64.33 H new ATOM 915 N ARG A 56 1.956 1.402 -5.534 1.00 25.12 N ATOM 916 CA ARG A 56 3.006 1.161 -4.513 1.00 51.02 C ATOM 917 C ARG A 56 3.067 -0.324 -4.055 1.00 4.12 C ATOM 918 O ARG A 56 4.145 -0.844 -3.763 1.00 55.10 O ATOM 919 CB ARG A 56 2.784 2.078 -3.290 1.00 11.00 C ATOM 920 CG ARG A 56 3.937 2.067 -2.261 1.00 41.43 C ATOM 921 CD ARG A 56 5.267 2.600 -2.834 1.00 11.13 C ATOM 922 NE ARG A 56 6.318 2.582 -1.809 1.00 23.31 N ATOM 923 CZ ARG A 56 7.511 3.130 -1.898 1.00 54.52 C ATOM 924 NH1 ARG A 56 7.866 3.833 -2.928 1.00 54.22 N ATOM 925 NH2 ARG A 56 8.334 2.990 -0.915 1.00 50.35 N ATOM 0 H ARG A 56 1.220 2.034 -5.218 1.00 25.12 H new ATOM 0 HA ARG A 56 3.962 1.395 -4.982 1.00 51.02 H new ATOM 0 HB2 ARG A 56 2.637 3.100 -3.640 1.00 11.00 H new ATOM 0 HB3 ARG A 56 1.864 1.777 -2.789 1.00 11.00 H new ATOM 0 HG2 ARG A 56 3.652 2.670 -1.399 1.00 41.43 H new ATOM 0 HG3 ARG A 56 4.085 1.049 -1.902 1.00 41.43 H new ATOM 0 HD2 ARG A 56 5.572 1.991 -3.685 1.00 11.13 H new ATOM 0 HD3 ARG A 56 5.129 3.617 -3.202 1.00 11.13 H new ATOM 0 HE ARG A 56 6.101 2.095 -0.939 1.00 23.31 H new ATOM 0 HH11 ARG A 56 7.213 3.974 -3.699 1.00 54.22 H new ATOM 0 HH12 ARG A 56 8.798 4.245 -2.967 1.00 54.22 H new ATOM 0 HH21 ARG A 56 8.055 2.462 -0.088 1.00 50.35 H new ATOM 0 HH22 ARG A 56 9.263 3.407 -0.965 1.00 50.35 H new ATOM 939 N PHE A 57 1.893 -0.974 -3.989 1.00 43.32 N ATOM 940 CA PHE A 57 1.775 -2.436 -3.757 1.00 74.00 C ATOM 941 C PHE A 57 2.602 -3.228 -4.798 1.00 43.03 C ATOM 942 O PHE A 57 3.362 -4.145 -4.459 1.00 41.21 O ATOM 943 CB PHE A 57 0.278 -2.863 -3.829 1.00 52.32 C ATOM 944 CG PHE A 57 0.039 -4.382 -3.896 1.00 73.42 C ATOM 945 CD1 PHE A 57 0.583 -5.228 -2.936 1.00 4.11 C ATOM 946 CD2 PHE A 57 -0.714 -4.956 -4.921 1.00 71.10 C ATOM 947 CE1 PHE A 57 0.390 -6.596 -2.992 1.00 20.02 C ATOM 948 CE2 PHE A 57 -0.910 -6.324 -4.978 1.00 4.34 C ATOM 949 CZ PHE A 57 -0.355 -7.143 -4.015 1.00 55.43 C ATOM 0 H PHE A 57 0.993 -0.505 -4.094 1.00 43.32 H new ATOM 0 HA PHE A 57 2.168 -2.661 -2.766 1.00 74.00 H new ATOM 0 HB2 PHE A 57 -0.240 -2.467 -2.956 1.00 52.32 H new ATOM 0 HB3 PHE A 57 -0.175 -2.400 -4.706 1.00 52.32 H new ATOM 0 HD1 PHE A 57 1.168 -4.808 -2.131 1.00 4.11 H new ATOM 0 HD2 PHE A 57 -1.150 -4.323 -5.680 1.00 71.10 H new ATOM 0 HE1 PHE A 57 0.822 -7.235 -2.236 1.00 20.02 H new ATOM 0 HE2 PHE A 57 -1.498 -6.752 -5.777 1.00 4.34 H new ATOM 0 HZ PHE A 57 -0.504 -8.212 -4.063 1.00 55.43 H new ATOM 959 N GLN A 58 2.435 -2.848 -6.061 1.00 54.25 N ATOM 960 CA GLN A 58 3.112 -3.487 -7.197 1.00 1.33 C ATOM 961 C GLN A 58 4.610 -3.105 -7.270 1.00 11.44 C ATOM 962 O GLN A 58 5.409 -3.850 -7.838 1.00 41.22 O ATOM 963 CB GLN A 58 2.356 -3.140 -8.493 1.00 74.45 C ATOM 964 CG GLN A 58 0.888 -3.629 -8.480 1.00 4.44 C ATOM 965 CD GLN A 58 0.167 -3.453 -9.825 1.00 70.51 C ATOM 966 OE1 GLN A 58 0.790 -3.403 -10.884 1.00 53.33 O ATOM 967 NE2 GLN A 58 -1.150 -3.422 -9.814 1.00 21.43 N ATOM 0 H GLN A 58 1.821 -2.080 -6.333 1.00 54.25 H new ATOM 0 HA GLN A 58 3.093 -4.568 -7.060 1.00 1.33 H new ATOM 0 HB2 GLN A 58 2.373 -2.060 -8.640 1.00 74.45 H new ATOM 0 HB3 GLN A 58 2.875 -3.586 -9.342 1.00 74.45 H new ATOM 0 HG2 GLN A 58 0.868 -4.683 -8.202 1.00 4.44 H new ATOM 0 HG3 GLN A 58 0.340 -3.086 -7.710 1.00 4.44 H new ATOM 0 HE21 GLN A 58 -1.654 -3.464 -8.928 1.00 21.43 H new ATOM 0 HE22 GLN A 58 -1.666 -3.356 -10.691 1.00 21.43 H new ATOM 976 N GLN A 59 4.971 -1.940 -6.689 1.00 51.21 N ATOM 977 CA GLN A 59 6.387 -1.518 -6.527 1.00 63.21 C ATOM 978 C GLN A 59 7.090 -2.403 -5.470 1.00 31.14 C ATOM 979 O GLN A 59 8.261 -2.752 -5.618 1.00 34.04 O ATOM 980 CB GLN A 59 6.486 -0.017 -6.113 1.00 73.31 C ATOM 981 CG GLN A 59 5.870 1.000 -7.103 1.00 13.11 C ATOM 982 CD GLN A 59 6.617 1.153 -8.443 1.00 31.34 C ATOM 983 OE1 GLN A 59 7.252 0.235 -8.947 1.00 23.24 O ATOM 984 NE2 GLN A 59 6.540 2.327 -9.037 1.00 1.33 N ATOM 0 H GLN A 59 4.298 -1.268 -6.321 1.00 51.21 H new ATOM 0 HA GLN A 59 6.885 -1.640 -7.489 1.00 63.21 H new ATOM 0 HB2 GLN A 59 5.998 0.106 -5.146 1.00 73.31 H new ATOM 0 HB3 GLN A 59 7.538 0.233 -5.974 1.00 73.31 H new ATOM 0 HG2 GLN A 59 4.842 0.702 -7.311 1.00 13.11 H new ATOM 0 HG3 GLN A 59 5.827 1.975 -6.617 1.00 13.11 H new ATOM 0 HE21 GLN A 59 6.008 3.083 -8.606 1.00 1.33 H new ATOM 0 HE22 GLN A 59 7.013 2.480 -9.928 1.00 1.33 H new ATOM 993 N LEU A 60 6.341 -2.746 -4.409 1.00 41.25 N ATOM 994 CA LEU A 60 6.785 -3.669 -3.342 1.00 54.13 C ATOM 995 C LEU A 60 7.101 -5.073 -3.901 1.00 32.25 C ATOM 996 O LEU A 60 8.202 -5.591 -3.708 1.00 72.35 O ATOM 997 CB LEU A 60 5.696 -3.744 -2.233 1.00 32.33 C ATOM 998 CG LEU A 60 5.662 -2.524 -1.258 1.00 21.32 C ATOM 999 CD1 LEU A 60 4.335 -2.447 -0.466 1.00 32.50 C ATOM 1000 CD2 LEU A 60 6.882 -2.576 -0.307 1.00 3.25 C ATOM 0 H LEU A 60 5.397 -2.387 -4.263 1.00 41.25 H new ATOM 0 HA LEU A 60 7.708 -3.282 -2.911 1.00 54.13 H new ATOM 0 HB2 LEU A 60 4.720 -3.837 -2.709 1.00 32.33 H new ATOM 0 HB3 LEU A 60 5.854 -4.651 -1.650 1.00 32.33 H new ATOM 0 HG LEU A 60 5.719 -1.614 -1.855 1.00 21.32 H new ATOM 0 HD11 LEU A 60 4.358 -1.583 0.199 1.00 32.50 H new ATOM 0 HD12 LEU A 60 3.501 -2.348 -1.161 1.00 32.50 H new ATOM 0 HD13 LEU A 60 4.210 -3.355 0.124 1.00 32.50 H new ATOM 0 HD21 LEU A 60 6.852 -1.722 0.370 1.00 3.25 H new ATOM 0 HD22 LEU A 60 6.853 -3.499 0.272 1.00 3.25 H new ATOM 0 HD23 LEU A 60 7.801 -2.543 -0.892 1.00 3.25 H new ATOM 1012 N MET A 61 6.130 -5.660 -4.624 1.00 22.21 N ATOM 1013 CA MET A 61 6.289 -6.992 -5.258 1.00 50.11 C ATOM 1014 C MET A 61 7.418 -6.988 -6.324 1.00 22.52 C ATOM 1015 O MET A 61 8.103 -7.989 -6.522 1.00 1.13 O ATOM 1016 CB MET A 61 4.950 -7.451 -5.879 1.00 24.43 C ATOM 1017 CG MET A 61 3.783 -7.527 -4.878 1.00 41.41 C ATOM 1018 SD MET A 61 4.143 -8.577 -3.446 1.00 61.30 S ATOM 1019 CE MET A 61 4.415 -10.182 -4.199 1.00 63.33 C ATOM 0 H MET A 61 5.218 -5.233 -4.787 1.00 22.21 H new ATOM 0 HA MET A 61 6.578 -7.701 -4.482 1.00 50.11 H new ATOM 0 HB2 MET A 61 4.681 -6.765 -6.682 1.00 24.43 H new ATOM 0 HB3 MET A 61 5.090 -8.433 -6.332 1.00 24.43 H new ATOM 0 HG2 MET A 61 3.542 -6.522 -4.533 1.00 41.41 H new ATOM 0 HG3 MET A 61 2.899 -7.909 -5.388 1.00 41.41 H new ATOM 0 HE1 MET A 61 4.486 -10.942 -3.421 1.00 63.33 H new ATOM 0 HE2 MET A 61 3.583 -10.418 -4.862 1.00 63.33 H new ATOM 0 HE3 MET A 61 5.342 -10.162 -4.772 1.00 63.33 H new