USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 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 35 SER OG : rot 180:sc= -0.0307 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 18 THR OG1 : rot -79:sc= 1.02 USER MOD Set 2.2: A 20 ASN : amide:sc= 0.0275 K(o=1.1,f=-1.1!) USER MOD Single : A 29 CYS SG : rot -148:sc= -3.13! USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 176:sc=-0.00513 (180deg=-0.0352) USER MOD Single : A 38 THR OG1 : rot 160:sc= 0.763 USER MOD Single : A 41 TYR OH : rot -169:sc= 0.554 USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= 0.589 (180deg=0.171) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 51 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 59 GLN : amide:sc= -0.208 K(o=-0.21,f=-3.3!) USER MOD Single : A 61 MET CE :methyl -150:sc= 0 (180deg=-0.252) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.491 8.165 -0.202 1.00 30.14 N ATOM 285 CA TRP A 17 6.994 7.122 0.740 1.00 42.34 C ATOM 286 C TRP A 17 8.048 6.858 1.845 1.00 70.45 C ATOM 287 O TRP A 17 9.254 6.939 1.582 1.00 25.12 O ATOM 288 CB TRP A 17 6.698 5.795 -0.022 1.00 11.54 C ATOM 289 CG TRP A 17 5.426 5.825 -0.843 1.00 2.05 C ATOM 290 CD1 TRP A 17 5.295 6.023 -2.184 1.00 25.43 C ATOM 291 CD2 TRP A 17 4.101 5.645 -0.343 1.00 54.43 C ATOM 292 NE1 TRP A 17 3.970 5.975 -2.543 1.00 14.53 N ATOM 293 CE2 TRP A 17 3.219 5.743 -1.426 1.00 1.25 C ATOM 294 CE3 TRP A 17 3.587 5.403 0.924 1.00 33.01 C ATOM 295 CZ2 TRP A 17 1.844 5.612 -1.275 1.00 43.34 C ATOM 296 CZ3 TRP A 17 2.226 5.276 1.078 1.00 0.12 C ATOM 297 CH2 TRP A 17 1.361 5.378 -0.016 1.00 71.33 C ATOM 0 HA TRP A 17 6.072 7.483 1.196 1.00 42.34 H new ATOM 0 HB2 TRP A 17 7.538 5.571 -0.680 1.00 11.54 H new ATOM 0 HB3 TRP A 17 6.633 4.981 0.700 1.00 11.54 H new ATOM 0 HD1 TRP A 17 6.114 6.193 -2.867 1.00 25.43 H new ATOM 0 HE1 TRP A 17 3.607 6.093 -3.489 1.00 14.53 H new ATOM 0 HE3 TRP A 17 4.246 5.316 1.775 1.00 33.01 H new ATOM 0 HZ2 TRP A 17 1.179 5.692 -2.122 1.00 43.34 H new ATOM 0 HZ3 TRP A 17 1.818 5.094 2.061 1.00 0.12 H new ATOM 0 HH2 TRP A 17 0.297 5.271 0.135 1.00 71.33 H new ATOM 308 N THR A 18 7.594 6.543 3.078 1.00 33.00 N ATOM 309 CA THR A 18 8.503 6.120 4.185 1.00 71.51 C ATOM 310 C THR A 18 8.449 4.590 4.352 1.00 12.41 C ATOM 311 O THR A 18 7.530 3.943 3.845 1.00 71.54 O ATOM 312 CB THR A 18 8.134 6.784 5.564 1.00 13.44 C ATOM 313 OG1 THR A 18 6.962 6.161 6.133 1.00 3.45 O ATOM 314 CG2 THR A 18 7.890 8.296 5.421 1.00 4.31 C ATOM 0 H THR A 18 6.608 6.571 3.339 1.00 33.00 H new ATOM 0 HA THR A 18 9.504 6.449 3.908 1.00 71.51 H new ATOM 0 HB THR A 18 8.985 6.634 6.229 1.00 13.44 H new ATOM 0 HG1 THR A 18 6.160 6.508 5.690 1.00 3.45 H new ATOM 0 HG21 THR A 18 7.638 8.718 6.394 1.00 4.31 H new ATOM 0 HG22 THR A 18 8.792 8.776 5.040 1.00 4.31 H new ATOM 0 HG23 THR A 18 7.067 8.468 4.727 1.00 4.31 H new ATOM 322 N ARG A 19 9.419 4.026 5.098 1.00 53.32 N ATOM 323 CA ARG A 19 9.470 2.572 5.403 1.00 12.43 C ATOM 324 C ARG A 19 8.283 2.144 6.310 1.00 34.33 C ATOM 325 O ARG A 19 7.921 0.967 6.361 1.00 14.20 O ATOM 326 CB ARG A 19 10.828 2.226 6.084 1.00 42.22 C ATOM 327 CG ARG A 19 10.978 2.741 7.543 1.00 3.52 C ATOM 328 CD ARG A 19 12.435 2.716 8.044 1.00 75.22 C ATOM 329 NE ARG A 19 13.267 3.682 7.307 1.00 35.01 N ATOM 330 CZ ARG A 19 14.576 3.780 7.370 1.00 44.45 C ATOM 331 NH1 ARG A 19 15.282 2.985 8.105 1.00 71.12 N ATOM 332 NH2 ARG A 19 15.171 4.689 6.676 1.00 31.44 N ATOM 0 H ARG A 19 10.188 4.557 5.507 1.00 53.32 H new ATOM 0 HA ARG A 19 9.386 2.020 4.467 1.00 12.43 H new ATOM 0 HB2 ARG A 19 10.954 1.143 6.082 1.00 42.22 H new ATOM 0 HB3 ARG A 19 11.636 2.642 5.482 1.00 42.22 H new ATOM 0 HG2 ARG A 19 10.596 3.760 7.604 1.00 3.52 H new ATOM 0 HG3 ARG A 19 10.362 2.130 8.203 1.00 3.52 H new ATOM 0 HD2 ARG A 19 12.460 2.948 9.109 1.00 75.22 H new ATOM 0 HD3 ARG A 19 12.846 1.713 7.926 1.00 75.22 H new ATOM 0 HE ARG A 19 12.783 4.335 6.691 1.00 35.01 H new ATOM 0 HH11 ARG A 19 14.824 2.258 8.655 1.00 71.12 H new ATOM 0 HH12 ARG A 19 16.297 3.084 8.135 1.00 71.12 H new ATOM 0 HH21 ARG A 19 14.626 5.320 6.088 1.00 31.44 H new ATOM 0 HH22 ARG A 19 16.186 4.777 6.715 1.00 31.44 H new ATOM 346 N ASN A 20 7.698 3.130 7.022 1.00 55.30 N ATOM 347 CA ASN A 20 6.558 2.928 7.934 1.00 54.33 C ATOM 348 C ASN A 20 5.256 2.740 7.123 1.00 22.22 C ATOM 349 O ASN A 20 4.540 1.757 7.311 1.00 63.54 O ATOM 350 CB ASN A 20 6.434 4.152 8.885 1.00 62.12 C ATOM 351 CG ASN A 20 7.760 4.511 9.566 1.00 22.05 C ATOM 352 OD1 ASN A 20 8.687 4.997 8.922 1.00 60.33 O ATOM 353 ND2 ASN A 20 7.862 4.319 10.866 1.00 2.13 N ATOM 0 H ASN A 20 8.010 4.100 6.977 1.00 55.30 H new ATOM 0 HA ASN A 20 6.724 2.030 8.529 1.00 54.33 H new ATOM 0 HB2 ASN A 20 6.077 5.012 8.318 1.00 62.12 H new ATOM 0 HB3 ASN A 20 5.685 3.940 9.648 1.00 62.12 H new ATOM 0 HD21 ASN A 20 8.721 4.575 11.354 1.00 2.13 H new ATOM 0 HD22 ASN A 20 7.082 3.914 11.384 1.00 2.13 H new ATOM 360 N ASP A 21 5.001 3.673 6.175 1.00 54.41 N ATOM 361 CA ASP A 21 3.826 3.608 5.266 1.00 15.42 C ATOM 362 C ASP A 21 3.908 2.358 4.359 1.00 3.15 C ATOM 363 O ASP A 21 2.913 1.670 4.136 1.00 14.24 O ATOM 364 CB ASP A 21 3.749 4.870 4.375 1.00 41.22 C ATOM 365 CG ASP A 21 3.725 6.196 5.149 1.00 3.34 C ATOM 366 OD1 ASP A 21 2.864 6.371 6.031 1.00 74.04 O ATOM 367 OD2 ASP A 21 4.570 7.071 4.870 1.00 44.34 O ATOM 0 H ASP A 21 5.597 4.486 6.018 1.00 54.41 H new ATOM 0 HA ASP A 21 2.932 3.550 5.887 1.00 15.42 H new ATOM 0 HB2 ASP A 21 4.604 4.874 3.699 1.00 41.22 H new ATOM 0 HB3 ASP A 21 2.853 4.809 3.757 1.00 41.22 H new ATOM 372 N ASP A 22 5.128 2.106 3.857 1.00 24.12 N ATOM 373 CA ASP A 22 5.482 0.925 3.030 1.00 52.24 C ATOM 374 C ASP A 22 5.087 -0.401 3.741 1.00 61.01 C ATOM 375 O ASP A 22 4.425 -1.274 3.162 1.00 2.12 O ATOM 376 CB ASP A 22 7.016 0.979 2.783 1.00 53.23 C ATOM 377 CG ASP A 22 7.576 -0.081 1.823 1.00 3.43 C ATOM 378 OD1 ASP A 22 7.654 -1.268 2.203 1.00 63.01 O ATOM 379 OD2 ASP A 22 7.960 0.271 0.687 1.00 23.03 O ATOM 0 H ASP A 22 5.920 2.729 4.015 1.00 24.12 H new ATOM 0 HA ASP A 22 4.937 0.949 2.087 1.00 52.24 H new ATOM 0 HB2 ASP A 22 7.268 1.965 2.392 1.00 53.23 H new ATOM 0 HB3 ASP A 22 7.523 0.877 3.742 1.00 53.23 H new ATOM 384 N ARG A 23 5.511 -0.520 5.017 1.00 45.42 N ATOM 385 CA ARG A 23 5.261 -1.716 5.853 1.00 62.23 C ATOM 386 C ARG A 23 3.762 -1.843 6.257 1.00 62.34 C ATOM 387 O ARG A 23 3.267 -2.955 6.455 1.00 13.45 O ATOM 388 CB ARG A 23 6.273 -1.731 7.076 1.00 62.23 C ATOM 389 CG ARG A 23 5.706 -2.021 8.501 1.00 43.41 C ATOM 390 CD ARG A 23 5.172 -0.760 9.214 1.00 51.35 C ATOM 391 NE ARG A 23 4.523 -1.066 10.500 1.00 65.32 N ATOM 392 CZ ARG A 23 3.290 -1.514 10.648 1.00 21.42 C ATOM 393 NH1 ARG A 23 2.564 -1.843 9.621 1.00 63.40 N ATOM 394 NH2 ARG A 23 2.806 -1.670 11.830 1.00 4.21 N ATOM 0 H ARG A 23 6.037 0.210 5.498 1.00 45.42 H new ATOM 0 HA ARG A 23 5.457 -2.616 5.269 1.00 62.23 H new ATOM 0 HB2 ARG A 23 7.039 -2.477 6.865 1.00 62.23 H new ATOM 0 HB3 ARG A 23 6.772 -0.762 7.107 1.00 62.23 H new ATOM 0 HG2 ARG A 23 4.902 -2.753 8.423 1.00 43.41 H new ATOM 0 HG3 ARG A 23 6.489 -2.471 9.111 1.00 43.41 H new ATOM 0 HD2 ARG A 23 5.996 -0.067 9.383 1.00 51.35 H new ATOM 0 HD3 ARG A 23 4.459 -0.254 8.563 1.00 51.35 H new ATOM 0 HE ARG A 23 5.072 -0.920 11.347 1.00 65.32 H new ATOM 0 HH11 ARG A 23 2.945 -1.757 8.679 1.00 63.40 H new ATOM 0 HH12 ARG A 23 1.614 -2.187 9.758 1.00 63.40 H new ATOM 0 HH21 ARG A 23 3.374 -1.448 12.647 1.00 4.21 H new ATOM 0 HH22 ARG A 23 1.854 -2.016 11.950 1.00 4.21 H new ATOM 408 N VAL A 24 3.051 -0.702 6.371 1.00 1.44 N ATOM 409 CA VAL A 24 1.585 -0.690 6.618 1.00 44.25 C ATOM 410 C VAL A 24 0.810 -1.213 5.381 1.00 4.11 C ATOM 411 O VAL A 24 -0.147 -1.982 5.538 1.00 0.42 O ATOM 412 CB VAL A 24 1.062 0.743 7.031 1.00 54.42 C ATOM 413 CG1 VAL A 24 -0.488 0.823 7.063 1.00 53.22 C ATOM 414 CG2 VAL A 24 1.643 1.182 8.398 1.00 44.03 C ATOM 0 H VAL A 24 3.465 0.227 6.296 1.00 1.44 H new ATOM 0 HA VAL A 24 1.399 -1.360 7.457 1.00 44.25 H new ATOM 0 HB VAL A 24 1.413 1.429 6.260 1.00 54.42 H new ATOM 0 HG11 VAL A 24 -0.795 1.828 7.352 1.00 53.22 H new ATOM 0 HG12 VAL A 24 -0.885 0.593 6.074 1.00 53.22 H new ATOM 0 HG13 VAL A 24 -0.875 0.104 7.785 1.00 53.22 H new ATOM 0 HG21 VAL A 24 1.264 2.172 8.653 1.00 44.03 H new ATOM 0 HG22 VAL A 24 1.344 0.469 9.166 1.00 44.03 H new ATOM 0 HG23 VAL A 24 2.731 1.215 8.337 1.00 44.03 H new ATOM 424 N ILE A 25 1.250 -0.810 4.162 1.00 20.33 N ATOM 425 CA ILE A 25 0.657 -1.307 2.893 1.00 73.02 C ATOM 426 C ILE A 25 0.737 -2.847 2.832 1.00 50.34 C ATOM 427 O ILE A 25 -0.287 -3.509 2.820 1.00 2.14 O ATOM 428 CB ILE A 25 1.360 -0.680 1.617 1.00 3.20 C ATOM 429 CG1 ILE A 25 1.038 0.844 1.493 1.00 32.41 C ATOM 430 CG2 ILE A 25 0.967 -1.421 0.305 1.00 61.10 C ATOM 431 CD1 ILE A 25 1.820 1.576 0.409 1.00 71.03 C ATOM 0 H ILE A 25 2.011 -0.144 4.031 1.00 20.33 H new ATOM 0 HA ILE A 25 -0.387 -0.994 2.882 1.00 73.02 H new ATOM 0 HB ILE A 25 2.434 -0.804 1.757 1.00 3.20 H new ATOM 0 HG12 ILE A 25 -0.027 0.961 1.295 1.00 32.41 H new ATOM 0 HG13 ILE A 25 1.238 1.323 2.452 1.00 32.41 H new ATOM 0 HG21 ILE A 25 1.473 -0.956 -0.541 1.00 61.10 H new ATOM 0 HG22 ILE A 25 1.264 -2.467 0.375 1.00 61.10 H new ATOM 0 HG23 ILE A 25 -0.112 -1.359 0.161 1.00 61.10 H new ATOM 0 HD11 ILE A 25 1.530 2.627 0.398 1.00 71.03 H new ATOM 0 HD12 ILE A 25 2.888 1.496 0.614 1.00 71.03 H new ATOM 0 HD13 ILE A 25 1.602 1.129 -0.561 1.00 71.03 H new ATOM 443 N LEU A 26 1.963 -3.396 2.897 1.00 33.21 N ATOM 444 CA LEU A 26 2.199 -4.857 2.774 1.00 45.43 C ATOM 445 C LEU A 26 1.471 -5.676 3.864 1.00 12.11 C ATOM 446 O LEU A 26 1.012 -6.785 3.598 1.00 23.31 O ATOM 447 CB LEU A 26 3.720 -5.161 2.803 1.00 61.23 C ATOM 448 CG LEU A 26 4.529 -4.684 1.562 1.00 51.23 C ATOM 449 CD1 LEU A 26 6.033 -4.979 1.733 1.00 51.52 C ATOM 450 CD2 LEU A 26 3.977 -5.315 0.258 1.00 51.44 C ATOM 0 H LEU A 26 2.814 -2.851 3.035 1.00 33.21 H new ATOM 0 HA LEU A 26 1.782 -5.164 1.815 1.00 45.43 H new ATOM 0 HB2 LEU A 26 4.147 -4.697 3.692 1.00 61.23 H new ATOM 0 HB3 LEU A 26 3.854 -6.237 2.909 1.00 61.23 H new ATOM 0 HG LEU A 26 4.410 -3.603 1.482 1.00 51.23 H new ATOM 0 HD11 LEU A 26 6.574 -4.635 0.851 1.00 51.52 H new ATOM 0 HD12 LEU A 26 6.408 -4.459 2.614 1.00 51.52 H new ATOM 0 HD13 LEU A 26 6.182 -6.052 1.854 1.00 51.52 H new ATOM 0 HD21 LEU A 26 4.562 -4.964 -0.592 1.00 51.44 H new ATOM 0 HD22 LEU A 26 4.046 -6.401 0.322 1.00 51.44 H new ATOM 0 HD23 LEU A 26 2.935 -5.025 0.126 1.00 51.44 H new ATOM 462 N LEU A 27 1.357 -5.104 5.072 1.00 35.05 N ATOM 463 CA LEU A 27 0.765 -5.793 6.241 1.00 14.10 C ATOM 464 C LEU A 27 -0.785 -5.863 6.160 1.00 23.44 C ATOM 465 O LEU A 27 -1.369 -6.952 6.218 1.00 52.25 O ATOM 466 CB LEU A 27 1.224 -5.084 7.541 1.00 44.24 C ATOM 467 CG LEU A 27 0.790 -5.729 8.893 1.00 74.10 C ATOM 468 CD1 LEU A 27 1.246 -7.204 8.991 1.00 65.44 C ATOM 469 CD2 LEU A 27 1.328 -4.897 10.080 1.00 71.10 C ATOM 0 H LEU A 27 1.670 -4.154 5.271 1.00 35.05 H new ATOM 0 HA LEU A 27 1.119 -6.824 6.245 1.00 14.10 H new ATOM 0 HB2 LEU A 27 2.312 -5.025 7.528 1.00 44.24 H new ATOM 0 HB3 LEU A 27 0.849 -4.061 7.519 1.00 44.24 H new ATOM 0 HG LEU A 27 -0.299 -5.727 8.935 1.00 74.10 H new ATOM 0 HD11 LEU A 27 0.926 -7.621 9.946 1.00 65.44 H new ATOM 0 HD12 LEU A 27 0.801 -7.777 8.178 1.00 65.44 H new ATOM 0 HD13 LEU A 27 2.332 -7.255 8.919 1.00 65.44 H new ATOM 0 HD21 LEU A 27 1.018 -5.358 11.018 1.00 71.10 H new ATOM 0 HD22 LEU A 27 2.417 -4.861 10.036 1.00 71.10 H new ATOM 0 HD23 LEU A 27 0.929 -3.884 10.025 1.00 71.10 H new ATOM 481 N GLU A 28 -1.446 -4.697 6.042 1.00 74.22 N ATOM 482 CA GLU A 28 -2.932 -4.615 6.031 1.00 31.24 C ATOM 483 C GLU A 28 -3.547 -5.021 4.671 1.00 13.10 C ATOM 484 O GLU A 28 -4.740 -5.350 4.606 1.00 72.50 O ATOM 485 CB GLU A 28 -3.420 -3.213 6.471 1.00 15.50 C ATOM 486 CG GLU A 28 -2.847 -2.756 7.829 1.00 54.33 C ATOM 487 CD GLU A 28 -3.614 -1.588 8.476 1.00 11.33 C ATOM 488 OE1 GLU A 28 -3.494 -0.438 8.005 1.00 63.12 O ATOM 489 OE2 GLU A 28 -4.345 -1.819 9.462 1.00 2.32 O ATOM 0 H GLU A 28 -0.981 -3.794 5.952 1.00 74.22 H new ATOM 0 HA GLU A 28 -3.286 -5.344 6.760 1.00 31.24 H new ATOM 0 HB2 GLU A 28 -3.145 -2.486 5.707 1.00 15.50 H new ATOM 0 HB3 GLU A 28 -4.508 -3.218 6.529 1.00 15.50 H new ATOM 0 HG2 GLU A 28 -2.850 -3.603 8.515 1.00 54.33 H new ATOM 0 HG3 GLU A 28 -1.807 -2.461 7.691 1.00 54.33 H new ATOM 496 N CYS A 29 -2.736 -5.011 3.595 1.00 25.22 N ATOM 497 CA CYS A 29 -3.188 -5.442 2.247 1.00 63.11 C ATOM 498 C CYS A 29 -3.399 -6.969 2.199 1.00 31.32 C ATOM 499 O CYS A 29 -4.464 -7.435 1.797 1.00 32.14 O ATOM 500 CB CYS A 29 -2.199 -4.996 1.151 1.00 23.32 C ATOM 501 SG CYS A 29 -2.740 -5.286 -0.542 1.00 52.41 S ATOM 0 H CYS A 29 -1.762 -4.710 3.628 1.00 25.22 H new ATOM 0 HA CYS A 29 -4.144 -4.956 2.051 1.00 63.11 H new ATOM 0 HB2 CYS A 29 -2.002 -3.931 1.274 1.00 23.32 H new ATOM 0 HB3 CYS A 29 -1.253 -5.515 1.306 1.00 23.32 H new ATOM 0 HG CYS A 29 -1.707 -5.533 -1.292 1.00 52.41 H new ATOM 507 N GLN A 30 -2.384 -7.737 2.645 1.00 63.31 N ATOM 508 CA GLN A 30 -2.485 -9.217 2.769 1.00 54.54 C ATOM 509 C GLN A 30 -3.502 -9.631 3.868 1.00 31.03 C ATOM 510 O GLN A 30 -4.092 -10.712 3.798 1.00 55.34 O ATOM 511 CB GLN A 30 -1.089 -9.833 3.065 1.00 71.52 C ATOM 512 CG GLN A 30 -0.481 -9.395 4.413 1.00 34.40 C ATOM 513 CD GLN A 30 0.919 -9.941 4.699 1.00 1.01 C ATOM 514 OE1 GLN A 30 1.699 -10.215 3.792 1.00 12.31 O ATOM 515 NE2 GLN A 30 1.258 -10.080 5.968 1.00 54.50 N ATOM 0 H GLN A 30 -1.479 -7.361 2.928 1.00 63.31 H new ATOM 0 HA GLN A 30 -2.849 -9.604 1.817 1.00 54.54 H new ATOM 0 HB2 GLN A 30 -1.173 -10.920 3.052 1.00 71.52 H new ATOM 0 HB3 GLN A 30 -0.404 -9.557 2.263 1.00 71.52 H new ATOM 0 HG2 GLN A 30 -0.442 -8.306 4.440 1.00 34.40 H new ATOM 0 HG3 GLN A 30 -1.148 -9.710 5.215 1.00 34.40 H new ATOM 0 HE21 GLN A 30 0.591 -9.845 6.703 1.00 54.50 H new ATOM 0 HE22 GLN A 30 2.187 -10.422 6.213 1.00 54.50 H new ATOM 524 N LYS A 31 -3.679 -8.755 4.883 1.00 24.40 N ATOM 525 CA LYS A 31 -4.657 -8.950 5.980 1.00 34.34 C ATOM 526 C LYS A 31 -6.112 -8.924 5.441 1.00 14.24 C ATOM 527 O LYS A 31 -6.909 -9.822 5.724 1.00 43.20 O ATOM 528 CB LYS A 31 -4.462 -7.845 7.056 1.00 43.53 C ATOM 529 CG LYS A 31 -5.345 -7.965 8.321 1.00 53.23 C ATOM 530 CD LYS A 31 -5.004 -9.203 9.184 1.00 25.31 C ATOM 531 CE LYS A 31 -5.808 -9.245 10.499 1.00 23.45 C ATOM 532 NZ LYS A 31 -5.451 -10.424 11.329 1.00 53.02 N ATOM 0 H LYS A 31 -3.146 -7.889 4.965 1.00 24.40 H new ATOM 0 HA LYS A 31 -4.483 -9.928 6.430 1.00 34.34 H new ATOM 0 HB2 LYS A 31 -3.417 -7.848 7.365 1.00 43.53 H new ATOM 0 HB3 LYS A 31 -4.655 -6.877 6.593 1.00 43.53 H new ATOM 0 HG2 LYS A 31 -5.228 -7.065 8.925 1.00 53.23 H new ATOM 0 HG3 LYS A 31 -6.392 -8.015 8.022 1.00 53.23 H new ATOM 0 HD2 LYS A 31 -5.204 -10.108 8.610 1.00 25.31 H new ATOM 0 HD3 LYS A 31 -3.938 -9.200 9.413 1.00 25.31 H new ATOM 0 HE2 LYS A 31 -5.624 -8.333 11.066 1.00 23.45 H new ATOM 0 HE3 LYS A 31 -6.874 -9.270 10.272 1.00 23.45 H new ATOM 0 HZ1 LYS A 31 -6.013 -10.416 12.204 1.00 53.02 H new ATOM 0 HZ2 LYS A 31 -5.650 -11.296 10.798 1.00 53.02 H new ATOM 0 HZ3 LYS A 31 -4.439 -10.387 11.567 1.00 53.02 H new ATOM 546 N ARG A 32 -6.432 -7.880 4.648 1.00 53.21 N ATOM 547 CA ARG A 32 -7.804 -7.653 4.117 1.00 71.13 C ATOM 548 C ARG A 32 -7.961 -8.112 2.642 1.00 55.21 C ATOM 549 O ARG A 32 -8.982 -7.819 2.006 1.00 71.02 O ATOM 550 CB ARG A 32 -8.178 -6.152 4.263 1.00 54.44 C ATOM 551 CG ARG A 32 -8.142 -5.638 5.721 1.00 43.51 C ATOM 552 CD ARG A 32 -8.750 -4.231 5.881 1.00 55.31 C ATOM 553 NE ARG A 32 -10.171 -4.187 5.470 1.00 24.34 N ATOM 554 CZ ARG A 32 -11.194 -4.657 6.163 1.00 24.51 C ATOM 555 NH1 ARG A 32 -11.041 -5.179 7.342 1.00 53.02 N ATOM 556 NH2 ARG A 32 -12.383 -4.583 5.666 1.00 15.33 N ATOM 0 H ARG A 32 -5.757 -7.173 4.356 1.00 53.21 H new ATOM 0 HA ARG A 32 -8.488 -8.264 4.706 1.00 71.13 H new ATOM 0 HB2 ARG A 32 -7.492 -5.556 3.661 1.00 54.44 H new ATOM 0 HB3 ARG A 32 -9.177 -5.995 3.857 1.00 54.44 H new ATOM 0 HG2 ARG A 32 -8.683 -6.336 6.360 1.00 43.51 H new ATOM 0 HG3 ARG A 32 -7.109 -5.623 6.069 1.00 43.51 H new ATOM 0 HD2 ARG A 32 -8.664 -3.916 6.921 1.00 55.31 H new ATOM 0 HD3 ARG A 32 -8.179 -3.520 5.284 1.00 55.31 H new ATOM 0 HE ARG A 32 -10.380 -3.755 4.570 1.00 24.34 H new ATOM 0 HH11 ARG A 32 -10.111 -5.235 7.758 1.00 53.02 H new ATOM 0 HH12 ARG A 32 -11.850 -5.533 7.852 1.00 53.02 H new ATOM 0 HH21 ARG A 32 -12.526 -4.165 4.747 1.00 15.33 H new ATOM 0 HH22 ARG A 32 -13.179 -4.943 6.193 1.00 15.33 H new ATOM 570 N GLY A 33 -6.966 -8.855 2.117 1.00 61.23 N ATOM 571 CA GLY A 33 -7.000 -9.374 0.736 1.00 2.25 C ATOM 572 C GLY A 33 -6.613 -8.301 -0.305 1.00 54.44 C ATOM 573 O GLY A 33 -7.383 -7.352 -0.496 1.00 45.53 O ATOM 0 H GLY A 33 -6.124 -9.110 2.633 1.00 61.23 H new ATOM 0 HA2 GLY A 33 -6.319 -10.221 0.652 1.00 2.25 H new ATOM 0 HA3 GLY A 33 -8.000 -9.747 0.515 1.00 2.25 H new ATOM 577 N PRO A 34 -5.419 -8.413 -0.992 1.00 52.24 N ATOM 578 CA PRO A 34 -4.901 -7.359 -1.920 1.00 35.11 C ATOM 579 C PRO A 34 -5.878 -7.013 -3.081 1.00 4.54 C ATOM 580 O PRO A 34 -5.960 -7.737 -4.085 1.00 4.44 O ATOM 581 CB PRO A 34 -3.555 -7.954 -2.434 1.00 13.55 C ATOM 582 CG PRO A 34 -3.649 -9.426 -2.162 1.00 44.05 C ATOM 583 CD PRO A 34 -4.483 -9.564 -0.911 1.00 52.15 C ATOM 0 HA PRO A 34 -4.779 -6.401 -1.414 1.00 35.11 H new ATOM 0 HB2 PRO A 34 -3.418 -7.758 -3.497 1.00 13.55 H new ATOM 0 HB3 PRO A 34 -2.705 -7.511 -1.916 1.00 13.55 H new ATOM 0 HG2 PRO A 34 -4.111 -9.949 -2.999 1.00 44.05 H new ATOM 0 HG3 PRO A 34 -2.660 -9.861 -2.022 1.00 44.05 H new ATOM 0 HD2 PRO A 34 -5.016 -10.514 -0.886 1.00 52.15 H new ATOM 0 HD3 PRO A 34 -3.869 -9.520 -0.012 1.00 52.15 H new ATOM 591 N SER A 35 -6.628 -5.904 -2.915 1.00 74.23 N ATOM 592 CA SER A 35 -7.713 -5.510 -3.846 1.00 43.41 C ATOM 593 C SER A 35 -8.021 -3.993 -3.770 1.00 4.44 C ATOM 594 O SER A 35 -7.480 -3.281 -2.916 1.00 35.44 O ATOM 595 CB SER A 35 -8.987 -6.345 -3.548 1.00 24.32 C ATOM 596 OG SER A 35 -9.998 -6.128 -4.524 1.00 1.54 O ATOM 0 H SER A 35 -6.502 -5.257 -2.137 1.00 74.23 H new ATOM 0 HA SER A 35 -7.376 -5.715 -4.862 1.00 43.41 H new ATOM 0 HB2 SER A 35 -8.730 -7.404 -3.520 1.00 24.32 H new ATOM 0 HB3 SER A 35 -9.371 -6.084 -2.562 1.00 24.32 H new ATOM 0 HG SER A 35 -10.785 -6.670 -4.306 1.00 1.54 H new ATOM 602 N SER A 36 -8.912 -3.527 -4.671 1.00 73.14 N ATOM 603 CA SER A 36 -9.280 -2.093 -4.839 1.00 53.05 C ATOM 604 C SER A 36 -9.785 -1.423 -3.536 1.00 45.04 C ATOM 605 O SER A 36 -9.298 -0.353 -3.147 1.00 50.44 O ATOM 606 CB SER A 36 -10.355 -1.972 -5.943 1.00 13.35 C ATOM 607 OG SER A 36 -11.492 -2.779 -5.649 1.00 54.22 O ATOM 0 H SER A 36 -9.408 -4.142 -5.316 1.00 73.14 H new ATOM 0 HA SER A 36 -8.370 -1.562 -5.120 1.00 53.05 H new ATOM 0 HB2 SER A 36 -10.661 -0.931 -6.043 1.00 13.35 H new ATOM 0 HB3 SER A 36 -9.931 -2.273 -6.901 1.00 13.35 H new ATOM 0 HG SER A 36 -12.156 -2.681 -6.363 1.00 54.22 H new ATOM 613 N LYS A 37 -10.749 -2.073 -2.866 1.00 54.33 N ATOM 614 CA LYS A 37 -11.361 -1.554 -1.612 1.00 54.10 C ATOM 615 C LYS A 37 -10.381 -1.573 -0.409 1.00 24.34 C ATOM 616 O LYS A 37 -10.627 -0.918 0.613 1.00 31.15 O ATOM 617 CB LYS A 37 -12.646 -2.356 -1.284 1.00 13.03 C ATOM 618 CG LYS A 37 -13.769 -2.209 -2.340 1.00 44.25 C ATOM 619 CD LYS A 37 -15.060 -2.994 -1.988 1.00 5.33 C ATOM 620 CE LYS A 37 -15.681 -2.569 -0.639 1.00 15.44 C ATOM 621 NZ LYS A 37 -15.940 -1.103 -0.564 1.00 13.11 N ATOM 0 H LYS A 37 -11.131 -2.969 -3.168 1.00 54.33 H new ATOM 0 HA LYS A 37 -11.615 -0.508 -1.784 1.00 54.10 H new ATOM 0 HB2 LYS A 37 -12.389 -3.411 -1.187 1.00 13.03 H new ATOM 0 HB3 LYS A 37 -13.027 -2.031 -0.316 1.00 13.03 H new ATOM 0 HG2 LYS A 37 -14.015 -1.153 -2.452 1.00 44.25 H new ATOM 0 HG3 LYS A 37 -13.396 -2.553 -3.305 1.00 44.25 H new ATOM 0 HD2 LYS A 37 -15.794 -2.848 -2.781 1.00 5.33 H new ATOM 0 HD3 LYS A 37 -14.833 -4.060 -1.956 1.00 5.33 H new ATOM 0 HE2 LYS A 37 -16.616 -3.108 -0.488 1.00 15.44 H new ATOM 0 HE3 LYS A 37 -15.012 -2.858 0.172 1.00 15.44 H new ATOM 0 HZ1 LYS A 37 -16.418 -0.880 0.332 1.00 13.11 H new ATOM 0 HZ2 LYS A 37 -15.038 -0.588 -0.612 1.00 13.11 H new ATOM 0 HZ3 LYS A 37 -16.545 -0.816 -1.360 1.00 13.11 H new ATOM 635 N THR A 38 -9.271 -2.315 -0.552 1.00 32.35 N ATOM 636 CA THR A 38 -8.206 -2.394 0.470 1.00 24.33 C ATOM 637 C THR A 38 -7.189 -1.248 0.253 1.00 4.33 C ATOM 638 O THR A 38 -6.640 -0.701 1.213 1.00 15.24 O ATOM 639 CB THR A 38 -7.479 -3.781 0.424 1.00 54.23 C ATOM 640 OG1 THR A 38 -8.452 -4.842 0.485 1.00 55.45 O ATOM 641 CG2 THR A 38 -6.471 -3.950 1.575 1.00 60.34 C ATOM 0 H THR A 38 -9.083 -2.880 -1.380 1.00 32.35 H new ATOM 0 HA THR A 38 -8.664 -2.290 1.454 1.00 24.33 H new ATOM 0 HB THR A 38 -6.925 -3.826 -0.513 1.00 54.23 H new ATOM 0 HG1 THR A 38 -8.054 -5.670 0.144 1.00 55.45 H new ATOM 0 HG21 THR A 38 -5.993 -4.927 1.500 1.00 60.34 H new ATOM 0 HG22 THR A 38 -5.713 -3.169 1.512 1.00 60.34 H new ATOM 0 HG23 THR A 38 -6.992 -3.874 2.529 1.00 60.34 H new ATOM 649 N PHE A 39 -6.962 -0.880 -1.027 1.00 52.32 N ATOM 650 CA PHE A 39 -6.132 0.293 -1.401 1.00 13.24 C ATOM 651 C PHE A 39 -6.808 1.610 -0.955 1.00 73.20 C ATOM 652 O PHE A 39 -6.132 2.564 -0.564 1.00 12.22 O ATOM 653 CB PHE A 39 -5.883 0.327 -2.934 1.00 72.22 C ATOM 654 CG PHE A 39 -5.152 -0.891 -3.503 1.00 14.55 C ATOM 655 CD1 PHE A 39 -4.100 -1.490 -2.807 1.00 64.23 C ATOM 656 CD2 PHE A 39 -5.510 -1.431 -4.742 1.00 62.21 C ATOM 657 CE1 PHE A 39 -3.441 -2.585 -3.326 1.00 0.11 C ATOM 658 CE2 PHE A 39 -4.847 -2.530 -5.261 1.00 11.01 C ATOM 659 CZ PHE A 39 -3.814 -3.106 -4.552 1.00 43.04 C ATOM 0 H PHE A 39 -7.345 -1.382 -1.828 1.00 52.32 H new ATOM 0 HA PHE A 39 -5.174 0.197 -0.889 1.00 13.24 H new ATOM 0 HB2 PHE A 39 -6.844 0.423 -3.440 1.00 72.22 H new ATOM 0 HB3 PHE A 39 -5.306 1.221 -3.172 1.00 72.22 H new ATOM 0 HD1 PHE A 39 -3.798 -1.091 -1.850 1.00 64.23 H new ATOM 0 HD2 PHE A 39 -6.317 -0.984 -5.303 1.00 62.21 H new ATOM 0 HE1 PHE A 39 -2.631 -3.037 -2.773 1.00 0.11 H new ATOM 0 HE2 PHE A 39 -5.138 -2.935 -6.219 1.00 11.01 H new ATOM 0 HZ PHE A 39 -3.296 -3.964 -4.954 1.00 43.04 H new ATOM 669 N ALA A 40 -8.153 1.637 -1.033 1.00 55.52 N ATOM 670 CA ALA A 40 -8.977 2.773 -0.554 1.00 35.31 C ATOM 671 C ALA A 40 -8.899 2.931 0.989 1.00 34.02 C ATOM 672 O ALA A 40 -8.914 4.054 1.513 1.00 23.42 O ATOM 673 CB ALA A 40 -10.432 2.587 -1.009 1.00 23.13 C ATOM 0 H ALA A 40 -8.702 0.874 -1.429 1.00 55.52 H new ATOM 0 HA ALA A 40 -8.579 3.689 -0.990 1.00 35.31 H new ATOM 0 HB1 ALA A 40 -11.034 3.424 -0.655 1.00 23.13 H new ATOM 0 HB2 ALA A 40 -10.471 2.547 -2.098 1.00 23.13 H new ATOM 0 HB3 ALA A 40 -10.826 1.657 -0.598 1.00 23.13 H new ATOM 679 N TYR A 41 -8.833 1.788 1.703 1.00 62.02 N ATOM 680 CA TYR A 41 -8.601 1.753 3.169 1.00 30.33 C ATOM 681 C TYR A 41 -7.208 2.338 3.532 1.00 71.23 C ATOM 682 O TYR A 41 -7.102 3.275 4.331 1.00 50.23 O ATOM 683 CB TYR A 41 -8.748 0.291 3.692 1.00 5.13 C ATOM 684 CG TYR A 41 -8.267 0.073 5.135 1.00 3.44 C ATOM 685 CD1 TYR A 41 -8.865 0.750 6.204 1.00 53.43 C ATOM 686 CD2 TYR A 41 -7.205 -0.791 5.430 1.00 51.45 C ATOM 687 CE1 TYR A 41 -8.425 0.574 7.501 1.00 10.34 C ATOM 688 CE2 TYR A 41 -6.767 -0.971 6.728 1.00 33.31 C ATOM 689 CZ TYR A 41 -7.380 -0.284 7.760 1.00 4.20 C ATOM 690 OH TYR A 41 -6.939 -0.459 9.056 1.00 3.02 O ATOM 0 H TYR A 41 -8.938 0.864 1.284 1.00 62.02 H new ATOM 0 HA TYR A 41 -9.351 2.377 3.655 1.00 30.33 H new ATOM 0 HB2 TYR A 41 -9.796 -0.001 3.625 1.00 5.13 H new ATOM 0 HB3 TYR A 41 -8.190 -0.374 3.033 1.00 5.13 H new ATOM 0 HD1 TYR A 41 -9.687 1.423 6.011 1.00 53.43 H new ATOM 0 HD2 TYR A 41 -6.719 -1.327 4.628 1.00 51.45 H new ATOM 0 HE1 TYR A 41 -8.900 1.108 8.311 1.00 10.34 H new ATOM 0 HE2 TYR A 41 -5.949 -1.645 6.936 1.00 33.31 H new ATOM 0 HH TYR A 41 -6.093 -0.953 9.050 1.00 3.02 H new ATOM 700 N LEU A 42 -6.160 1.763 2.920 1.00 71.23 N ATOM 701 CA LEU A 42 -4.745 2.187 3.109 1.00 23.15 C ATOM 702 C LEU A 42 -4.493 3.646 2.648 1.00 62.22 C ATOM 703 O LEU A 42 -3.537 4.281 3.098 1.00 54.13 O ATOM 704 CB LEU A 42 -3.818 1.207 2.358 1.00 14.12 C ATOM 705 CG LEU A 42 -3.766 -0.242 2.935 1.00 14.23 C ATOM 706 CD1 LEU A 42 -3.084 -1.222 1.954 1.00 1.21 C ATOM 707 CD2 LEU A 42 -3.068 -0.255 4.314 1.00 75.05 C ATOM 0 H LEU A 42 -6.262 0.982 2.272 1.00 71.23 H new ATOM 0 HA LEU A 42 -4.526 2.162 4.176 1.00 23.15 H new ATOM 0 HB2 LEU A 42 -4.140 1.154 1.318 1.00 14.12 H new ATOM 0 HB3 LEU A 42 -2.808 1.616 2.359 1.00 14.12 H new ATOM 0 HG LEU A 42 -4.792 -0.583 3.069 1.00 14.23 H new ATOM 0 HD11 LEU A 42 -3.067 -2.221 2.391 1.00 1.21 H new ATOM 0 HD12 LEU A 42 -3.641 -1.245 1.017 1.00 1.21 H new ATOM 0 HD13 LEU A 42 -2.063 -0.892 1.761 1.00 1.21 H new ATOM 0 HD21 LEU A 42 -3.042 -1.274 4.699 1.00 75.05 H new ATOM 0 HD22 LEU A 42 -2.050 0.120 4.210 1.00 75.05 H new ATOM 0 HD23 LEU A 42 -3.619 0.381 5.007 1.00 75.05 H new ATOM 719 N ALA A 43 -5.349 4.154 1.745 1.00 70.43 N ATOM 720 CA ALA A 43 -5.327 5.571 1.308 1.00 55.02 C ATOM 721 C ALA A 43 -5.660 6.523 2.475 1.00 11.42 C ATOM 722 O ALA A 43 -4.865 7.396 2.828 1.00 4.03 O ATOM 723 CB ALA A 43 -6.313 5.778 0.153 1.00 20.41 C ATOM 0 H ALA A 43 -6.077 3.599 1.295 1.00 70.43 H new ATOM 0 HA ALA A 43 -4.319 5.805 0.965 1.00 55.02 H new ATOM 0 HB1 ALA A 43 -6.291 6.821 -0.162 1.00 20.41 H new ATOM 0 HB2 ALA A 43 -6.031 5.140 -0.685 1.00 20.41 H new ATOM 0 HB3 ALA A 43 -7.319 5.520 0.483 1.00 20.41 H new ATOM 729 N ALA A 44 -6.847 6.320 3.079 1.00 54.40 N ATOM 730 CA ALA A 44 -7.317 7.125 4.235 1.00 62.11 C ATOM 731 C ALA A 44 -6.435 6.895 5.489 1.00 61.33 C ATOM 732 O ALA A 44 -6.264 7.793 6.320 1.00 22.23 O ATOM 733 CB ALA A 44 -8.786 6.798 4.542 1.00 35.32 C ATOM 0 H ALA A 44 -7.507 5.600 2.786 1.00 54.40 H new ATOM 0 HA ALA A 44 -7.234 8.178 3.966 1.00 62.11 H new ATOM 0 HB1 ALA A 44 -9.121 7.393 5.391 1.00 35.32 H new ATOM 0 HB2 ALA A 44 -9.400 7.029 3.672 1.00 35.32 H new ATOM 0 HB3 ALA A 44 -8.881 5.739 4.781 1.00 35.32 H new ATOM 739 N LYS A 45 -5.879 5.673 5.599 1.00 43.14 N ATOM 740 CA LYS A 45 -4.972 5.281 6.697 1.00 33.33 C ATOM 741 C LYS A 45 -3.615 6.028 6.617 1.00 65.42 C ATOM 742 O LYS A 45 -3.090 6.488 7.638 1.00 41.43 O ATOM 743 CB LYS A 45 -4.736 3.741 6.668 1.00 21.32 C ATOM 744 CG LYS A 45 -3.805 3.159 7.782 1.00 40.33 C ATOM 745 CD LYS A 45 -4.497 2.951 9.164 1.00 31.32 C ATOM 746 CE LYS A 45 -4.753 4.247 9.965 1.00 12.13 C ATOM 747 NZ LYS A 45 -3.497 5.016 10.214 1.00 75.24 N ATOM 0 H LYS A 45 -6.047 4.926 4.925 1.00 43.14 H new ATOM 0 HA LYS A 45 -5.448 5.560 7.637 1.00 33.33 H new ATOM 0 HB2 LYS A 45 -5.704 3.246 6.739 1.00 21.32 H new ATOM 0 HB3 LYS A 45 -4.314 3.478 5.698 1.00 21.32 H new ATOM 0 HG2 LYS A 45 -3.408 2.203 7.442 1.00 40.33 H new ATOM 0 HG3 LYS A 45 -2.955 3.829 7.913 1.00 40.33 H new ATOM 0 HD2 LYS A 45 -5.450 2.446 9.005 1.00 31.32 H new ATOM 0 HD3 LYS A 45 -3.880 2.285 9.767 1.00 31.32 H new ATOM 0 HE2 LYS A 45 -5.459 4.874 9.421 1.00 12.13 H new ATOM 0 HE3 LYS A 45 -5.218 3.997 10.918 1.00 12.13 H new ATOM 0 HZ1 LYS A 45 -3.636 5.655 11.022 1.00 75.24 H new ATOM 0 HZ2 LYS A 45 -2.721 4.356 10.424 1.00 75.24 H new ATOM 0 HZ3 LYS A 45 -3.258 5.573 9.369 1.00 75.24 H new ATOM 761 N LEU A 46 -3.061 6.137 5.393 1.00 13.12 N ATOM 762 CA LEU A 46 -1.720 6.734 5.149 1.00 55.11 C ATOM 763 C LEU A 46 -1.797 8.160 4.554 1.00 45.13 C ATOM 764 O LEU A 46 -0.777 8.678 4.075 1.00 2.10 O ATOM 765 CB LEU A 46 -0.903 5.796 4.218 1.00 74.22 C ATOM 766 CG LEU A 46 -0.665 4.358 4.780 1.00 45.22 C ATOM 767 CD1 LEU A 46 0.069 3.474 3.758 1.00 10.53 C ATOM 768 CD2 LEU A 46 0.087 4.410 6.129 1.00 14.12 C ATOM 0 H LEU A 46 -3.525 5.816 4.543 1.00 13.12 H new ATOM 0 HA LEU A 46 -1.220 6.832 6.113 1.00 55.11 H new ATOM 0 HB2 LEU A 46 -1.421 5.716 3.262 1.00 74.22 H new ATOM 0 HB3 LEU A 46 0.064 6.258 4.019 1.00 74.22 H new ATOM 0 HG LEU A 46 -1.639 3.903 4.962 1.00 45.22 H new ATOM 0 HD11 LEU A 46 0.220 2.480 4.179 1.00 10.53 H new ATOM 0 HD12 LEU A 46 -0.527 3.397 2.849 1.00 10.53 H new ATOM 0 HD13 LEU A 46 1.036 3.918 3.521 1.00 10.53 H new ATOM 0 HD21 LEU A 46 0.240 3.396 6.499 1.00 14.12 H new ATOM 0 HD22 LEU A 46 1.053 4.895 5.989 1.00 14.12 H new ATOM 0 HD23 LEU A 46 -0.501 4.975 6.852 1.00 14.12 H new ATOM 780 N ASP A 47 -3.004 8.775 4.584 1.00 64.23 N ATOM 781 CA ASP A 47 -3.237 10.183 4.142 1.00 41.33 C ATOM 782 C ASP A 47 -2.962 10.387 2.605 1.00 74.03 C ATOM 783 O ASP A 47 -2.853 11.513 2.118 1.00 53.43 O ATOM 784 CB ASP A 47 -2.399 11.154 5.047 1.00 70.35 C ATOM 785 CG ASP A 47 -2.707 12.648 4.844 1.00 45.03 C ATOM 786 OD1 ASP A 47 -3.829 13.078 5.183 1.00 74.32 O ATOM 787 OD2 ASP A 47 -1.836 13.387 4.325 1.00 21.23 O ATOM 0 H ASP A 47 -3.850 8.312 4.916 1.00 64.23 H new ATOM 0 HA ASP A 47 -4.293 10.420 4.269 1.00 41.33 H new ATOM 0 HB2 ASP A 47 -2.577 10.899 6.092 1.00 70.35 H new ATOM 0 HB3 ASP A 47 -1.340 10.986 4.853 1.00 70.35 H new ATOM 792 N LYS A 48 -2.894 9.277 1.841 1.00 30.32 N ATOM 793 CA LYS A 48 -2.608 9.294 0.379 1.00 45.33 C ATOM 794 C LYS A 48 -3.863 8.960 -0.461 1.00 34.33 C ATOM 795 O LYS A 48 -4.971 8.846 0.069 1.00 71.15 O ATOM 796 CB LYS A 48 -1.450 8.301 0.051 1.00 74.45 C ATOM 797 CG LYS A 48 -0.071 8.694 0.640 1.00 34.41 C ATOM 798 CD LYS A 48 0.386 10.105 0.194 1.00 10.33 C ATOM 799 CE LYS A 48 1.799 10.464 0.677 1.00 43.52 C ATOM 800 NZ LYS A 48 2.155 11.874 0.377 1.00 33.41 N ATOM 0 H LYS A 48 -3.035 8.339 2.215 1.00 30.32 H new ATOM 0 HA LYS A 48 -2.302 10.306 0.112 1.00 45.33 H new ATOM 0 HB2 LYS A 48 -1.721 7.313 0.424 1.00 74.45 H new ATOM 0 HB3 LYS A 48 -1.357 8.218 -1.032 1.00 74.45 H new ATOM 0 HG2 LYS A 48 -0.122 8.659 1.728 1.00 34.41 H new ATOM 0 HG3 LYS A 48 0.674 7.960 0.332 1.00 34.41 H new ATOM 0 HD2 LYS A 48 0.355 10.163 -0.894 1.00 10.33 H new ATOM 0 HD3 LYS A 48 -0.319 10.845 0.573 1.00 10.33 H new ATOM 0 HE2 LYS A 48 1.867 10.295 1.752 1.00 43.52 H new ATOM 0 HE3 LYS A 48 2.522 9.800 0.203 1.00 43.52 H new ATOM 0 HZ1 LYS A 48 3.117 12.070 0.721 1.00 33.41 H new ATOM 0 HZ2 LYS A 48 2.116 12.031 -0.650 1.00 33.41 H new ATOM 0 HZ3 LYS A 48 1.482 12.510 0.850 1.00 33.41 H new ATOM 814 N ASN A 49 -3.674 8.852 -1.790 1.00 21.25 N ATOM 815 CA ASN A 49 -4.749 8.466 -2.737 1.00 64.00 C ATOM 816 C ASN A 49 -4.751 6.923 -2.946 1.00 3.24 C ATOM 817 O ASN A 49 -3.692 6.296 -2.814 1.00 73.21 O ATOM 818 CB ASN A 49 -4.548 9.196 -4.096 1.00 24.02 C ATOM 819 CG ASN A 49 -4.241 10.688 -3.930 1.00 31.13 C ATOM 820 OD1 ASN A 49 -3.089 11.111 -3.975 1.00 72.42 O ATOM 821 ND2 ASN A 49 -5.253 11.487 -3.681 1.00 20.11 N ATOM 0 H ASN A 49 -2.776 9.028 -2.241 1.00 21.25 H new ATOM 0 HA ASN A 49 -5.712 8.761 -2.320 1.00 64.00 H new ATOM 0 HB2 ASN A 49 -3.733 8.721 -4.641 1.00 24.02 H new ATOM 0 HB3 ASN A 49 -5.447 9.080 -4.702 1.00 24.02 H new ATOM 0 HD21 ASN A 49 -5.090 12.481 -3.520 1.00 20.11 H new ATOM 0 HD22 ASN A 49 -6.202 11.114 -3.648 1.00 20.11 H new ATOM 828 N PRO A 50 -5.936 6.279 -3.255 1.00 3.10 N ATOM 829 CA PRO A 50 -6.006 4.819 -3.583 1.00 54.22 C ATOM 830 C PRO A 50 -5.027 4.387 -4.702 1.00 5.12 C ATOM 831 O PRO A 50 -4.475 3.281 -4.660 1.00 52.44 O ATOM 832 CB PRO A 50 -7.473 4.627 -4.031 1.00 35.42 C ATOM 833 CG PRO A 50 -8.227 5.694 -3.293 1.00 33.13 C ATOM 834 CD PRO A 50 -7.299 6.892 -3.250 1.00 54.35 C ATOM 0 HA PRO A 50 -5.716 4.205 -2.730 1.00 54.22 H new ATOM 0 HB2 PRO A 50 -7.578 4.740 -5.110 1.00 35.42 H new ATOM 0 HB3 PRO A 50 -7.840 3.632 -3.777 1.00 35.42 H new ATOM 0 HG2 PRO A 50 -9.160 5.938 -3.802 1.00 33.13 H new ATOM 0 HG3 PRO A 50 -8.489 5.365 -2.288 1.00 33.13 H new ATOM 0 HD2 PRO A 50 -7.448 7.546 -4.109 1.00 54.35 H new ATOM 0 HD3 PRO A 50 -7.464 7.496 -2.358 1.00 54.35 H new ATOM 842 N ASN A 51 -4.822 5.286 -5.690 1.00 4.43 N ATOM 843 CA ASN A 51 -3.861 5.070 -6.795 1.00 44.42 C ATOM 844 C ASN A 51 -2.406 4.999 -6.244 1.00 63.30 C ATOM 845 O ASN A 51 -1.671 4.088 -6.593 1.00 73.31 O ATOM 846 CB ASN A 51 -3.990 6.202 -7.865 1.00 14.34 C ATOM 847 CG ASN A 51 -3.476 5.843 -9.282 1.00 3.44 C ATOM 848 OD1 ASN A 51 -2.421 5.060 -9.404 1.00 25.41 O flip ATOM 849 ND2 ASN A 51 -4.013 6.314 -10.279 1.00 72.02 N flip ATOM 0 H ASN A 51 -5.315 6.177 -5.744 1.00 4.43 H new ATOM 0 HA ASN A 51 -4.094 4.119 -7.274 1.00 44.42 H new ATOM 0 HB2 ASN A 51 -5.039 6.489 -7.940 1.00 14.34 H new ATOM 0 HB3 ASN A 51 -3.445 7.077 -7.511 1.00 14.34 H new ATOM 0 HD21 ASN A 51 -4.828 6.919 -10.181 1.00 72.02 H new ATOM 0 HD22 ASN A 51 -3.644 6.101 -11.206 1.00 72.02 H new ATOM 856 N GLN A 52 -2.036 5.959 -5.360 1.00 12.24 N ATOM 857 CA GLN A 52 -0.677 6.034 -4.733 1.00 2.34 C ATOM 858 C GLN A 52 -0.292 4.712 -4.021 1.00 13.00 C ATOM 859 O GLN A 52 0.823 4.192 -4.188 1.00 13.42 O ATOM 860 CB GLN A 52 -0.631 7.191 -3.694 1.00 31.01 C ATOM 861 CG GLN A 52 -0.853 8.609 -4.261 1.00 12.21 C ATOM 862 CD GLN A 52 0.295 9.126 -5.127 1.00 73.22 C ATOM 863 OE1 GLN A 52 1.449 8.774 -4.936 1.00 31.14 O ATOM 864 NE2 GLN A 52 -0.002 10.022 -6.044 1.00 22.42 N ATOM 0 H GLN A 52 -2.663 6.704 -5.057 1.00 12.24 H new ATOM 0 HA GLN A 52 0.036 6.215 -5.537 1.00 2.34 H new ATOM 0 HB2 GLN A 52 -1.388 7.001 -2.933 1.00 31.01 H new ATOM 0 HB3 GLN A 52 0.337 7.167 -3.194 1.00 31.01 H new ATOM 0 HG2 GLN A 52 -1.769 8.612 -4.852 1.00 12.21 H new ATOM 0 HG3 GLN A 52 -1.007 9.299 -3.432 1.00 12.21 H new ATOM 0 HE21 GLN A 52 -0.972 10.302 -6.188 1.00 22.42 H new ATOM 0 HE22 GLN A 52 0.738 10.436 -6.611 1.00 22.42 H new ATOM 873 N VAL A 53 -1.242 4.190 -3.227 1.00 54.02 N ATOM 874 CA VAL A 53 -1.072 2.934 -2.467 1.00 4.13 C ATOM 875 C VAL A 53 -0.936 1.722 -3.415 1.00 63.43 C ATOM 876 O VAL A 53 -0.054 0.877 -3.228 1.00 33.25 O ATOM 877 CB VAL A 53 -2.276 2.713 -1.482 1.00 64.35 C ATOM 878 CG1 VAL A 53 -2.203 1.327 -0.791 1.00 65.32 C ATOM 879 CG2 VAL A 53 -2.340 3.857 -0.436 1.00 51.43 C ATOM 0 H VAL A 53 -2.154 4.627 -3.092 1.00 54.02 H new ATOM 0 HA VAL A 53 -0.153 3.021 -1.887 1.00 4.13 H new ATOM 0 HB VAL A 53 -3.195 2.732 -2.068 1.00 64.35 H new ATOM 0 HG11 VAL A 53 -3.052 1.211 -0.118 1.00 65.32 H new ATOM 0 HG12 VAL A 53 -2.229 0.542 -1.547 1.00 65.32 H new ATOM 0 HG13 VAL A 53 -1.276 1.252 -0.222 1.00 65.32 H new ATOM 0 HG21 VAL A 53 -3.180 3.687 0.238 1.00 51.43 H new ATOM 0 HG22 VAL A 53 -1.413 3.878 0.137 1.00 51.43 H new ATOM 0 HG23 VAL A 53 -2.472 4.811 -0.947 1.00 51.43 H new ATOM 889 N SER A 54 -1.817 1.670 -4.434 1.00 3.13 N ATOM 890 CA SER A 54 -1.799 0.614 -5.473 1.00 62.01 C ATOM 891 C SER A 54 -0.443 0.570 -6.217 1.00 71.31 C ATOM 892 O SER A 54 0.119 -0.498 -6.422 1.00 4.50 O ATOM 893 CB SER A 54 -2.948 0.833 -6.487 1.00 54.14 C ATOM 894 OG SER A 54 -2.993 -0.206 -7.459 1.00 32.11 O ATOM 0 H SER A 54 -2.561 2.356 -4.562 1.00 3.13 H new ATOM 0 HA SER A 54 -1.940 -0.342 -4.970 1.00 62.01 H new ATOM 0 HB2 SER A 54 -3.899 0.877 -5.956 1.00 54.14 H new ATOM 0 HB3 SER A 54 -2.816 1.793 -6.986 1.00 54.14 H new ATOM 0 HG SER A 54 -3.730 -0.039 -8.083 1.00 32.11 H new ATOM 900 N GLU A 55 0.087 1.755 -6.567 1.00 1.01 N ATOM 901 CA GLU A 55 1.388 1.896 -7.265 1.00 4.54 C ATOM 902 C GLU A 55 2.550 1.349 -6.416 1.00 60.20 C ATOM 903 O GLU A 55 3.284 0.464 -6.866 1.00 13.42 O ATOM 904 CB GLU A 55 1.649 3.383 -7.635 1.00 31.44 C ATOM 905 CG GLU A 55 0.672 3.955 -8.679 1.00 52.51 C ATOM 906 CD GLU A 55 0.907 5.442 -8.983 1.00 24.34 C ATOM 907 OE1 GLU A 55 0.386 6.298 -8.237 1.00 1.15 O ATOM 908 OE2 GLU A 55 1.612 5.757 -9.971 1.00 72.14 O ATOM 0 H GLU A 55 -0.371 2.646 -6.376 1.00 1.01 H new ATOM 0 HA GLU A 55 1.335 1.305 -8.180 1.00 4.54 H new ATOM 0 HB2 GLU A 55 1.590 3.987 -6.729 1.00 31.44 H new ATOM 0 HB3 GLU A 55 2.666 3.478 -8.015 1.00 31.44 H new ATOM 0 HG2 GLU A 55 0.764 3.384 -9.603 1.00 52.51 H new ATOM 0 HG3 GLU A 55 -0.349 3.822 -8.322 1.00 52.51 H new ATOM 915 N ARG A 56 2.670 1.841 -5.164 1.00 71.13 N ATOM 916 CA ARG A 56 3.753 1.430 -4.245 1.00 71.23 C ATOM 917 C ARG A 56 3.692 -0.091 -3.932 1.00 43.40 C ATOM 918 O ARG A 56 4.728 -0.753 -3.859 1.00 62.23 O ATOM 919 CB ARG A 56 3.723 2.256 -2.926 1.00 70.32 C ATOM 920 CG ARG A 56 4.904 1.941 -1.969 1.00 73.33 C ATOM 921 CD ARG A 56 6.289 2.196 -2.625 1.00 1.22 C ATOM 922 NE ARG A 56 7.358 1.403 -1.994 1.00 25.42 N ATOM 923 CZ ARG A 56 8.307 0.743 -2.637 1.00 45.43 C ATOM 924 NH1 ARG A 56 8.371 0.735 -3.936 1.00 63.52 N ATOM 925 NH2 ARG A 56 9.183 0.078 -1.962 1.00 75.42 N ATOM 0 H ARG A 56 2.027 2.526 -4.766 1.00 71.13 H new ATOM 0 HA ARG A 56 4.695 1.633 -4.754 1.00 71.23 H new ATOM 0 HB2 ARG A 56 3.739 3.318 -3.172 1.00 70.32 H new ATOM 0 HB3 ARG A 56 2.784 2.063 -2.407 1.00 70.32 H new ATOM 0 HG2 ARG A 56 4.813 2.553 -1.072 1.00 73.33 H new ATOM 0 HG3 ARG A 56 4.842 0.900 -1.652 1.00 73.33 H new ATOM 0 HD2 ARG A 56 6.237 1.953 -3.686 1.00 1.22 H new ATOM 0 HD3 ARG A 56 6.534 3.256 -2.552 1.00 1.22 H new ATOM 0 HE ARG A 56 7.367 1.359 -0.975 1.00 25.42 H new ATOM 0 HH11 ARG A 56 7.679 1.246 -4.484 1.00 63.52 H new ATOM 0 HH12 ARG A 56 9.113 0.218 -4.407 1.00 63.52 H new ATOM 0 HH21 ARG A 56 9.139 0.065 -0.943 1.00 75.42 H new ATOM 0 HH22 ARG A 56 9.919 -0.435 -2.447 1.00 75.42 H new ATOM 939 N PHE A 57 2.465 -0.615 -3.781 1.00 51.45 N ATOM 940 CA PHE A 57 2.203 -2.060 -3.586 1.00 65.20 C ATOM 941 C PHE A 57 2.816 -2.923 -4.719 1.00 74.43 C ATOM 942 O PHE A 57 3.550 -3.876 -4.461 1.00 63.22 O ATOM 943 CB PHE A 57 0.671 -2.309 -3.508 1.00 74.14 C ATOM 944 CG PHE A 57 0.265 -3.786 -3.530 1.00 74.42 C ATOM 945 CD1 PHE A 57 0.670 -4.640 -2.516 1.00 3.11 C ATOM 946 CD2 PHE A 57 -0.507 -4.320 -4.565 1.00 64.21 C ATOM 947 CE1 PHE A 57 0.328 -5.974 -2.527 1.00 1.15 C ATOM 948 CE2 PHE A 57 -0.852 -5.658 -4.573 1.00 51.23 C ATOM 949 CZ PHE A 57 -0.432 -6.483 -3.554 1.00 22.41 C ATOM 0 H PHE A 57 1.617 -0.048 -3.790 1.00 51.45 H new ATOM 0 HA PHE A 57 2.679 -2.358 -2.652 1.00 65.20 H new ATOM 0 HB2 PHE A 57 0.288 -1.854 -2.595 1.00 74.14 H new ATOM 0 HB3 PHE A 57 0.190 -1.801 -4.344 1.00 74.14 H new ATOM 0 HD1 PHE A 57 1.265 -4.252 -1.702 1.00 3.11 H new ATOM 0 HD2 PHE A 57 -0.838 -3.679 -5.369 1.00 64.21 H new ATOM 0 HE1 PHE A 57 0.657 -6.622 -1.728 1.00 1.15 H new ATOM 0 HE2 PHE A 57 -1.451 -6.057 -5.378 1.00 51.23 H new ATOM 0 HZ PHE A 57 -0.699 -7.529 -3.561 1.00 22.41 H new ATOM 959 N GLN A 58 2.493 -2.565 -5.963 1.00 32.12 N ATOM 960 CA GLN A 58 2.906 -3.330 -7.164 1.00 75.50 C ATOM 961 C GLN A 58 4.411 -3.148 -7.483 1.00 32.31 C ATOM 962 O GLN A 58 5.027 -4.010 -8.123 1.00 41.31 O ATOM 963 CB GLN A 58 2.004 -2.931 -8.353 1.00 71.11 C ATOM 964 CG GLN A 58 0.498 -3.087 -8.041 1.00 40.44 C ATOM 965 CD GLN A 58 -0.427 -2.691 -9.201 1.00 51.22 C ATOM 966 OE1 GLN A 58 -0.096 -1.844 -10.028 1.00 73.32 O ATOM 967 NE2 GLN A 58 -1.607 -3.275 -9.259 1.00 62.44 N ATOM 0 H GLN A 58 1.937 -1.737 -6.177 1.00 32.12 H new ATOM 0 HA GLN A 58 2.776 -4.394 -6.966 1.00 75.50 H new ATOM 0 HB2 GLN A 58 2.208 -1.896 -8.627 1.00 71.11 H new ATOM 0 HB3 GLN A 58 2.257 -3.545 -9.217 1.00 71.11 H new ATOM 0 HG2 GLN A 58 0.300 -4.124 -7.770 1.00 40.44 H new ATOM 0 HG3 GLN A 58 0.253 -2.478 -7.171 1.00 40.44 H new ATOM 0 HE21 GLN A 58 -1.864 -3.976 -8.564 1.00 62.44 H new ATOM 0 HE22 GLN A 58 -2.263 -3.026 -9.999 1.00 62.44 H new ATOM 976 N GLN A 59 4.993 -2.019 -7.025 1.00 32.10 N ATOM 977 CA GLN A 59 6.457 -1.795 -7.059 1.00 44.45 C ATOM 978 C GLN A 59 7.153 -2.757 -6.069 1.00 51.33 C ATOM 979 O GLN A 59 8.159 -3.374 -6.393 1.00 35.15 O ATOM 980 CB GLN A 59 6.805 -0.316 -6.712 1.00 60.31 C ATOM 981 CG GLN A 59 6.307 0.747 -7.726 1.00 3.44 C ATOM 982 CD GLN A 59 7.047 0.764 -9.077 1.00 25.32 C ATOM 983 OE1 GLN A 59 7.560 -0.243 -9.559 1.00 5.01 O ATOM 984 NE2 GLN A 59 7.084 1.915 -9.717 1.00 63.23 N ATOM 0 H GLN A 59 4.468 -1.242 -6.624 1.00 32.10 H new ATOM 0 HA GLN A 59 6.816 -1.995 -8.069 1.00 44.45 H new ATOM 0 HB2 GLN A 59 6.385 -0.083 -5.734 1.00 60.31 H new ATOM 0 HB3 GLN A 59 7.888 -0.228 -6.623 1.00 60.31 H new ATOM 0 HG2 GLN A 59 5.247 0.578 -7.913 1.00 3.44 H new ATOM 0 HG3 GLN A 59 6.397 1.732 -7.268 1.00 3.44 H new ATOM 0 HE21 GLN A 59 6.654 2.742 -9.304 1.00 63.23 H new ATOM 0 HE22 GLN A 59 7.543 1.979 -10.626 1.00 63.23 H new ATOM 993 N LEU A 60 6.561 -2.882 -4.871 1.00 3.31 N ATOM 994 CA LEU A 60 7.013 -3.811 -3.810 1.00 45.11 C ATOM 995 C LEU A 60 6.969 -5.289 -4.267 1.00 15.24 C ATOM 996 O LEU A 60 7.930 -6.032 -4.049 1.00 44.54 O ATOM 997 CB LEU A 60 6.147 -3.585 -2.538 1.00 51.23 C ATOM 998 CG LEU A 60 6.608 -2.400 -1.633 1.00 22.30 C ATOM 999 CD1 LEU A 60 5.479 -1.892 -0.706 1.00 45.11 C ATOM 1000 CD2 LEU A 60 7.866 -2.807 -0.822 1.00 1.13 C ATOM 0 H LEU A 60 5.743 -2.335 -4.603 1.00 3.31 H new ATOM 0 HA LEU A 60 8.057 -3.597 -3.583 1.00 45.11 H new ATOM 0 HB2 LEU A 60 5.116 -3.410 -2.844 1.00 51.23 H new ATOM 0 HB3 LEU A 60 6.152 -4.500 -1.945 1.00 51.23 H new ATOM 0 HG LEU A 60 6.866 -1.566 -2.286 1.00 22.30 H new ATOM 0 HD11 LEU A 60 5.851 -1.068 -0.097 1.00 45.11 H new ATOM 0 HD12 LEU A 60 4.640 -1.547 -1.310 1.00 45.11 H new ATOM 0 HD13 LEU A 60 5.149 -2.703 -0.056 1.00 45.11 H new ATOM 0 HD21 LEU A 60 8.179 -1.973 -0.194 1.00 1.13 H new ATOM 0 HD22 LEU A 60 7.632 -3.666 -0.194 1.00 1.13 H new ATOM 0 HD23 LEU A 60 8.672 -3.068 -1.508 1.00 1.13 H new ATOM 1012 N MET A 61 5.855 -5.691 -4.914 1.00 43.30 N ATOM 1013 CA MET A 61 5.699 -7.045 -5.511 1.00 40.02 C ATOM 1014 C MET A 61 6.817 -7.320 -6.550 1.00 32.42 C ATOM 1015 O MET A 61 7.422 -8.403 -6.571 1.00 52.11 O ATOM 1016 CB MET A 61 4.313 -7.182 -6.197 1.00 63.23 C ATOM 1017 CG MET A 61 3.080 -7.044 -5.283 1.00 64.41 C ATOM 1018 SD MET A 61 2.893 -8.403 -4.097 1.00 14.33 S ATOM 1019 CE MET A 61 3.684 -7.768 -2.617 1.00 14.12 C ATOM 0 H MET A 61 5.038 -5.093 -5.040 1.00 43.30 H new ATOM 0 HA MET A 61 5.775 -7.775 -4.706 1.00 40.02 H new ATOM 0 HB2 MET A 61 4.244 -6.428 -6.981 1.00 63.23 H new ATOM 0 HB3 MET A 61 4.269 -8.155 -6.686 1.00 63.23 H new ATOM 0 HG2 MET A 61 3.148 -6.104 -4.736 1.00 64.41 H new ATOM 0 HG3 MET A 61 2.185 -6.989 -5.902 1.00 64.41 H new ATOM 0 HE1 MET A 61 4.106 -8.595 -2.047 1.00 14.12 H new ATOM 0 HE2 MET A 61 4.479 -7.077 -2.897 1.00 14.12 H new ATOM 0 HE3 MET A 61 2.948 -7.245 -2.007 1.00 14.12 H new