USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 374 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 TYR OH : rot 151:sc= 0 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= -0.251 (180deg=-0.251) USER MOD Single : A 18 THR OG1 : rot 180:sc= -2.22! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 29 CYS SG : rot -176:sc= 0.481 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 31 LYS NZ :NH3+ 145:sc= 0.383 (180deg=0.0411) USER MOD Single : A 35 SER OG : rot 180:sc=-0.00876 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 173:sc=-0.00358 (180deg=-0.0796) USER MOD Single : A 38 THR OG1 : rot 165:sc= 0.818 USER MOD Single : A 48 LYS NZ :NH3+ -142:sc= 1.14 (180deg=-0.206) USER MOD Single : A 49 ASN : amide:sc= -0.163 K(o=-0.16,f=-0.92) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0.178 K(o=0.18,f=-3.3!) USER MOD Single : A 54 SER OG : rot 88:sc= 0.0727 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.0937 F(o=-0.63,f=-0.094) USER MOD Single : A 61 MET CE :methyl 158:sc= -0.125 (180deg=-0.702) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.341 8.231 -0.236 1.00 43.22 N ATOM 285 CA TRP A 17 6.895 7.063 0.547 1.00 64.11 C ATOM 286 C TRP A 17 7.889 6.768 1.681 1.00 22.53 C ATOM 287 O TRP A 17 9.086 6.607 1.433 1.00 60.44 O ATOM 288 CB TRP A 17 6.740 5.833 -0.384 1.00 74.34 C ATOM 289 CG TRP A 17 5.545 5.947 -1.281 1.00 63.20 C ATOM 290 CD1 TRP A 17 5.502 6.362 -2.574 1.00 30.03 C ATOM 291 CD2 TRP A 17 4.199 5.668 -0.907 1.00 43.43 C ATOM 292 NE1 TRP A 17 4.211 6.338 -3.032 1.00 61.34 N ATOM 293 CE2 TRP A 17 3.389 5.926 -2.020 1.00 23.45 C ATOM 294 CE3 TRP A 17 3.607 5.227 0.270 1.00 51.12 C ATOM 295 CZ2 TRP A 17 2.017 5.746 -1.993 1.00 1.22 C ATOM 296 CZ3 TRP A 17 2.250 5.049 0.296 1.00 61.02 C ATOM 297 CH2 TRP A 17 1.461 5.314 -0.828 1.00 43.31 C ATOM 0 HA TRP A 17 5.926 7.284 0.996 1.00 64.11 H new ATOM 0 HB2 TRP A 17 7.639 5.724 -0.991 1.00 74.34 H new ATOM 0 HB3 TRP A 17 6.653 4.931 0.221 1.00 74.34 H new ATOM 0 HD1 TRP A 17 6.360 6.666 -3.156 1.00 30.03 H new ATOM 0 HE1 TRP A 17 3.912 6.587 -3.975 1.00 61.34 H new ATOM 0 HE3 TRP A 17 4.205 5.029 1.147 1.00 51.12 H new ATOM 0 HZ2 TRP A 17 1.410 5.941 -2.864 1.00 1.22 H new ATOM 0 HZ3 TRP A 17 1.779 4.697 1.202 1.00 61.02 H new ATOM 0 HH2 TRP A 17 0.392 5.173 -0.771 1.00 43.31 H new ATOM 308 N THR A 18 7.391 6.710 2.927 1.00 73.14 N ATOM 309 CA THR A 18 8.240 6.417 4.102 1.00 44.43 C ATOM 310 C THR A 18 8.278 4.897 4.328 1.00 24.10 C ATOM 311 O THR A 18 7.293 4.208 4.048 1.00 74.15 O ATOM 312 CB THR A 18 7.742 7.144 5.397 1.00 15.04 C ATOM 313 OG1 THR A 18 6.482 6.612 5.829 1.00 24.24 O ATOM 314 CG2 THR A 18 7.610 8.666 5.176 1.00 12.13 C ATOM 0 H THR A 18 6.407 6.861 3.150 1.00 73.14 H new ATOM 0 HA THR A 18 9.242 6.794 3.895 1.00 44.43 H new ATOM 0 HB THR A 18 8.490 6.969 6.171 1.00 15.04 H new ATOM 0 HG1 THR A 18 6.190 7.079 6.640 1.00 24.24 H new ATOM 0 HG21 THR A 18 7.262 9.138 6.095 1.00 12.13 H new ATOM 0 HG22 THR A 18 8.580 9.079 4.900 1.00 12.13 H new ATOM 0 HG23 THR A 18 6.894 8.857 4.377 1.00 12.13 H new ATOM 322 N ARG A 19 9.405 4.387 4.845 1.00 21.41 N ATOM 323 CA ARG A 19 9.657 2.930 4.970 1.00 23.34 C ATOM 324 C ARG A 19 8.644 2.232 5.921 1.00 23.35 C ATOM 325 O ARG A 19 8.477 1.009 5.887 1.00 3.45 O ATOM 326 CB ARG A 19 11.123 2.698 5.426 1.00 55.10 C ATOM 327 CG ARG A 19 11.427 3.106 6.890 1.00 72.44 C ATOM 328 CD ARG A 19 12.938 3.238 7.174 1.00 73.00 C ATOM 329 NE ARG A 19 13.714 2.064 6.730 1.00 54.03 N ATOM 330 CZ ARG A 19 15.017 1.929 6.840 1.00 11.42 C ATOM 331 NH1 ARG A 19 15.736 2.798 7.482 1.00 12.02 N ATOM 332 NH2 ARG A 19 15.597 0.913 6.295 1.00 53.54 N ATOM 0 H ARG A 19 10.171 4.965 5.190 1.00 21.41 H new ATOM 0 HA ARG A 19 9.511 2.473 3.991 1.00 23.34 H new ATOM 0 HB2 ARG A 19 11.363 1.642 5.302 1.00 55.10 H new ATOM 0 HB3 ARG A 19 11.786 3.256 4.764 1.00 55.10 H new ATOM 0 HG2 ARG A 19 10.937 4.055 7.107 1.00 72.44 H new ATOM 0 HG3 ARG A 19 10.999 2.365 7.565 1.00 72.44 H new ATOM 0 HD2 ARG A 19 13.319 4.129 6.674 1.00 73.00 H new ATOM 0 HD3 ARG A 19 13.090 3.383 8.244 1.00 73.00 H new ATOM 0 HE ARG A 19 13.198 1.295 6.303 1.00 54.03 H new ATOM 0 HH11 ARG A 19 15.292 3.608 7.915 1.00 12.02 H new ATOM 0 HH12 ARG A 19 16.746 2.671 7.554 1.00 12.02 H new ATOM 0 HH21 ARG A 19 15.045 0.224 5.785 1.00 53.54 H new ATOM 0 HH22 ARG A 19 16.608 0.799 6.375 1.00 53.54 H new ATOM 346 N ASN A 20 7.996 3.032 6.789 1.00 35.42 N ATOM 347 CA ASN A 20 6.879 2.575 7.642 1.00 63.34 C ATOM 348 C ASN A 20 5.587 2.442 6.794 1.00 74.30 C ATOM 349 O ASN A 20 4.903 1.422 6.840 1.00 34.44 O ATOM 350 CB ASN A 20 6.645 3.586 8.797 1.00 22.32 C ATOM 351 CG ASN A 20 7.927 3.939 9.553 1.00 22.24 C ATOM 352 OD1 ASN A 20 8.635 4.875 9.192 1.00 63.20 O ATOM 353 ND2 ASN A 20 8.239 3.201 10.599 1.00 22.44 N ATOM 0 H ASN A 20 8.232 4.016 6.920 1.00 35.42 H new ATOM 0 HA ASN A 20 7.132 1.603 8.064 1.00 63.34 H new ATOM 0 HB2 ASN A 20 6.207 4.498 8.391 1.00 22.32 H new ATOM 0 HB3 ASN A 20 5.921 3.168 9.497 1.00 22.32 H new ATOM 0 HD21 ASN A 20 9.086 3.402 11.130 1.00 22.44 H new ATOM 0 HD22 ASN A 20 7.633 2.429 10.878 1.00 22.44 H new ATOM 360 N ASP A 21 5.318 3.491 5.988 1.00 51.43 N ATOM 361 CA ASP A 21 4.076 3.660 5.185 1.00 3.13 C ATOM 362 C ASP A 21 3.883 2.499 4.170 1.00 34.15 C ATOM 363 O ASP A 21 2.860 1.807 4.179 1.00 34.22 O ATOM 364 CB ASP A 21 4.153 5.036 4.439 1.00 74.20 C ATOM 365 CG ASP A 21 2.823 5.789 4.374 1.00 74.55 C ATOM 366 OD1 ASP A 21 2.405 6.359 5.404 1.00 22.41 O ATOM 367 OD2 ASP A 21 2.200 5.840 3.306 1.00 53.43 O ATOM 0 H ASP A 21 5.971 4.266 5.871 1.00 51.43 H new ATOM 0 HA ASP A 21 3.215 3.640 5.853 1.00 3.13 H new ATOM 0 HB2 ASP A 21 4.890 5.666 4.937 1.00 74.20 H new ATOM 0 HB3 ASP A 21 4.512 4.867 3.424 1.00 74.20 H new ATOM 372 N ASP A 22 4.907 2.291 3.316 1.00 52.34 N ATOM 373 CA ASP A 22 4.897 1.226 2.286 1.00 42.24 C ATOM 374 C ASP A 22 4.868 -0.203 2.904 1.00 53.20 C ATOM 375 O ASP A 22 4.281 -1.134 2.330 1.00 34.05 O ATOM 376 CB ASP A 22 6.083 1.411 1.295 1.00 73.43 C ATOM 377 CG ASP A 22 7.460 1.639 1.946 1.00 55.12 C ATOM 378 OD1 ASP A 22 7.938 0.766 2.701 1.00 73.41 O ATOM 379 OD2 ASP A 22 8.097 2.680 1.665 1.00 63.23 O ATOM 0 H ASP A 22 5.759 2.851 3.319 1.00 52.34 H new ATOM 0 HA ASP A 22 3.969 1.325 1.723 1.00 42.24 H new ATOM 0 HB2 ASP A 22 6.143 0.528 0.658 1.00 73.43 H new ATOM 0 HB3 ASP A 22 5.863 2.258 0.646 1.00 73.43 H new ATOM 384 N ARG A 23 5.500 -0.363 4.074 1.00 71.44 N ATOM 385 CA ARG A 23 5.454 -1.625 4.851 1.00 41.13 C ATOM 386 C ARG A 23 4.008 -1.936 5.346 1.00 74.30 C ATOM 387 O ARG A 23 3.577 -3.097 5.335 1.00 52.14 O ATOM 388 CB ARG A 23 6.447 -1.547 6.037 1.00 12.15 C ATOM 389 CG ARG A 23 6.506 -2.805 6.938 1.00 34.55 C ATOM 390 CD ARG A 23 7.582 -2.696 8.035 1.00 44.34 C ATOM 391 NE ARG A 23 7.579 -3.866 8.934 1.00 63.14 N ATOM 392 CZ ARG A 23 8.102 -3.904 10.144 1.00 63.12 C ATOM 393 NH1 ARG A 23 8.659 -2.858 10.678 1.00 42.40 N ATOM 394 NH2 ARG A 23 8.051 -5.002 10.820 1.00 52.51 N ATOM 0 H ARG A 23 6.057 0.370 4.513 1.00 71.44 H new ATOM 0 HA ARG A 23 5.752 -2.445 4.198 1.00 41.13 H new ATOM 0 HB2 ARG A 23 7.445 -1.357 5.641 1.00 12.15 H new ATOM 0 HB3 ARG A 23 6.181 -0.690 6.656 1.00 12.15 H new ATOM 0 HG2 ARG A 23 5.532 -2.961 7.403 1.00 34.55 H new ATOM 0 HG3 ARG A 23 6.708 -3.680 6.321 1.00 34.55 H new ATOM 0 HD2 ARG A 23 8.563 -2.599 7.571 1.00 44.34 H new ATOM 0 HD3 ARG A 23 7.414 -1.791 8.618 1.00 44.34 H new ATOM 0 HE ARG A 23 7.135 -4.718 8.590 1.00 63.14 H new ATOM 0 HH11 ARG A 23 8.699 -1.981 10.159 1.00 42.40 H new ATOM 0 HH12 ARG A 23 9.056 -2.914 11.616 1.00 42.40 H new ATOM 0 HH21 ARG A 23 7.610 -5.829 10.417 1.00 52.51 H new ATOM 0 HH22 ARG A 23 8.452 -5.043 11.757 1.00 52.51 H new ATOM 408 N VAL A 24 3.259 -0.879 5.749 1.00 13.12 N ATOM 409 CA VAL A 24 1.836 -1.002 6.171 1.00 42.13 C ATOM 410 C VAL A 24 0.925 -1.386 4.973 1.00 24.53 C ATOM 411 O VAL A 24 -0.063 -2.102 5.156 1.00 74.33 O ATOM 412 CB VAL A 24 1.317 0.316 6.878 1.00 11.21 C ATOM 413 CG1 VAL A 24 -0.191 0.235 7.247 1.00 40.30 C ATOM 414 CG2 VAL A 24 2.151 0.624 8.144 1.00 62.13 C ATOM 0 H VAL A 24 3.618 0.075 5.791 1.00 13.12 H new ATOM 0 HA VAL A 24 1.786 -1.807 6.904 1.00 42.13 H new ATOM 0 HB VAL A 24 1.439 1.126 6.159 1.00 11.21 H new ATOM 0 HG11 VAL A 24 -0.498 1.163 7.729 1.00 40.30 H new ATOM 0 HG12 VAL A 24 -0.779 0.084 6.342 1.00 40.30 H new ATOM 0 HG13 VAL A 24 -0.354 -0.599 7.929 1.00 40.30 H new ATOM 0 HG21 VAL A 24 1.777 1.534 8.614 1.00 62.13 H new ATOM 0 HG22 VAL A 24 2.069 -0.207 8.845 1.00 62.13 H new ATOM 0 HG23 VAL A 24 3.196 0.762 7.867 1.00 62.13 H new ATOM 424 N ILE A 25 1.274 -0.931 3.747 1.00 42.25 N ATOM 425 CA ILE A 25 0.559 -1.354 2.508 1.00 31.00 C ATOM 426 C ILE A 25 0.576 -2.896 2.359 1.00 0.14 C ATOM 427 O ILE A 25 -0.481 -3.529 2.256 1.00 71.34 O ATOM 428 CB ILE A 25 1.148 -0.676 1.209 1.00 0.33 C ATOM 429 CG1 ILE A 25 0.888 0.860 1.232 1.00 54.13 C ATOM 430 CG2 ILE A 25 0.575 -1.306 -0.095 1.00 43.01 C ATOM 431 CD1 ILE A 25 1.554 1.631 0.101 1.00 54.35 C ATOM 0 H ILE A 25 2.039 -0.276 3.584 1.00 42.25 H new ATOM 0 HA ILE A 25 -0.472 -1.017 2.613 1.00 31.00 H new ATOM 0 HB ILE A 25 2.223 -0.856 1.209 1.00 0.33 H new ATOM 0 HG12 ILE A 25 -0.187 1.034 1.189 1.00 54.13 H new ATOM 0 HG13 ILE A 25 1.238 1.261 2.183 1.00 54.13 H new ATOM 0 HG21 ILE A 25 1.009 -0.807 -0.961 1.00 43.01 H new ATOM 0 HG22 ILE A 25 0.822 -2.367 -0.126 1.00 43.01 H new ATOM 0 HG23 ILE A 25 -0.508 -1.185 -0.112 1.00 43.01 H new ATOM 0 HD11 ILE A 25 1.319 2.691 0.196 1.00 54.35 H new ATOM 0 HD12 ILE A 25 2.634 1.492 0.153 1.00 54.35 H new ATOM 0 HD13 ILE A 25 1.186 1.262 -0.857 1.00 54.35 H new ATOM 443 N LEU A 26 1.782 -3.476 2.386 1.00 71.10 N ATOM 444 CA LEU A 26 1.982 -4.940 2.340 1.00 43.41 C ATOM 445 C LEU A 26 1.251 -5.657 3.505 1.00 22.31 C ATOM 446 O LEU A 26 0.566 -6.654 3.295 1.00 31.43 O ATOM 447 CB LEU A 26 3.503 -5.245 2.371 1.00 53.15 C ATOM 448 CG LEU A 26 4.299 -4.782 1.117 1.00 44.20 C ATOM 449 CD1 LEU A 26 5.821 -4.959 1.318 1.00 34.54 C ATOM 450 CD2 LEU A 26 3.798 -5.512 -0.154 1.00 23.22 C ATOM 0 H LEU A 26 2.652 -2.947 2.440 1.00 71.10 H new ATOM 0 HA LEU A 26 1.551 -5.322 1.415 1.00 43.41 H new ATOM 0 HB2 LEU A 26 3.935 -4.769 3.251 1.00 53.15 H new ATOM 0 HB3 LEU A 26 3.639 -6.320 2.491 1.00 53.15 H new ATOM 0 HG LEU A 26 4.118 -3.716 0.978 1.00 44.20 H new ATOM 0 HD11 LEU A 26 6.347 -4.626 0.423 1.00 34.54 H new ATOM 0 HD12 LEU A 26 6.147 -4.366 2.172 1.00 34.54 H new ATOM 0 HD13 LEU A 26 6.044 -6.010 1.500 1.00 34.54 H new ATOM 0 HD21 LEU A 26 4.369 -5.172 -1.018 1.00 23.22 H new ATOM 0 HD22 LEU A 26 3.930 -6.587 -0.032 1.00 23.22 H new ATOM 0 HD23 LEU A 26 2.742 -5.291 -0.308 1.00 23.22 H new ATOM 462 N LEU A 27 1.372 -5.083 4.712 1.00 4.11 N ATOM 463 CA LEU A 27 0.798 -5.638 5.963 1.00 60.33 C ATOM 464 C LEU A 27 -0.757 -5.764 5.901 1.00 54.53 C ATOM 465 O LEU A 27 -1.323 -6.819 6.218 1.00 62.52 O ATOM 466 CB LEU A 27 1.230 -4.724 7.143 1.00 40.53 C ATOM 467 CG LEU A 27 0.862 -5.195 8.584 1.00 3.30 C ATOM 468 CD1 LEU A 27 1.600 -6.495 8.970 1.00 31.44 C ATOM 469 CD2 LEU A 27 1.114 -4.070 9.615 1.00 34.54 C ATOM 0 H LEU A 27 1.877 -4.208 4.856 1.00 4.11 H new ATOM 0 HA LEU A 27 1.178 -6.650 6.104 1.00 60.33 H new ATOM 0 HB2 LEU A 27 2.312 -4.599 7.095 1.00 40.53 H new ATOM 0 HB3 LEU A 27 0.788 -3.740 6.987 1.00 40.53 H new ATOM 0 HG LEU A 27 -0.204 -5.423 8.593 1.00 3.30 H new ATOM 0 HD11 LEU A 27 1.316 -6.788 9.981 1.00 31.44 H new ATOM 0 HD12 LEU A 27 1.330 -7.288 8.272 1.00 31.44 H new ATOM 0 HD13 LEU A 27 2.676 -6.328 8.930 1.00 31.44 H new ATOM 0 HD21 LEU A 27 0.850 -4.424 10.611 1.00 34.54 H new ATOM 0 HD22 LEU A 27 2.167 -3.789 9.597 1.00 34.54 H new ATOM 0 HD23 LEU A 27 0.503 -3.203 9.364 1.00 34.54 H new ATOM 481 N GLU A 28 -1.429 -4.677 5.489 1.00 65.34 N ATOM 482 CA GLU A 28 -2.910 -4.620 5.376 1.00 44.51 C ATOM 483 C GLU A 28 -3.435 -5.331 4.109 1.00 41.25 C ATOM 484 O GLU A 28 -4.614 -5.680 4.039 1.00 13.35 O ATOM 485 CB GLU A 28 -3.388 -3.155 5.407 1.00 11.34 C ATOM 486 CG GLU A 28 -3.031 -2.393 6.703 1.00 15.14 C ATOM 487 CD GLU A 28 -3.741 -2.934 7.958 1.00 24.30 C ATOM 488 OE1 GLU A 28 -4.986 -2.925 7.992 1.00 72.12 O ATOM 489 OE2 GLU A 28 -3.071 -3.347 8.923 1.00 0.55 O ATOM 0 H GLU A 28 -0.967 -3.807 5.223 1.00 65.34 H new ATOM 0 HA GLU A 28 -3.320 -5.155 6.233 1.00 44.51 H new ATOM 0 HB2 GLU A 28 -2.954 -2.626 4.558 1.00 11.34 H new ATOM 0 HB3 GLU A 28 -4.470 -3.136 5.275 1.00 11.34 H new ATOM 0 HG2 GLU A 28 -1.953 -2.442 6.857 1.00 15.14 H new ATOM 0 HG3 GLU A 28 -3.287 -1.341 6.577 1.00 15.14 H new ATOM 496 N CYS A 29 -2.568 -5.520 3.103 1.00 21.40 N ATOM 497 CA CYS A 29 -2.885 -6.371 1.922 1.00 71.54 C ATOM 498 C CYS A 29 -2.836 -7.872 2.299 1.00 73.42 C ATOM 499 O CYS A 29 -3.527 -8.693 1.704 1.00 33.42 O ATOM 500 CB CYS A 29 -1.952 -6.063 0.727 1.00 55.32 C ATOM 501 SG CYS A 29 -2.282 -4.466 -0.064 1.00 71.21 S ATOM 0 H CYS A 29 -1.639 -5.100 3.074 1.00 21.40 H new ATOM 0 HA CYS A 29 -3.901 -6.132 1.606 1.00 71.54 H new ATOM 0 HB2 CYS A 29 -0.918 -6.081 1.071 1.00 55.32 H new ATOM 0 HB3 CYS A 29 -2.055 -6.854 -0.016 1.00 55.32 H new ATOM 0 HG CYS A 29 -1.510 -4.328 -1.101 1.00 71.21 H new ATOM 507 N GLN A 30 -1.995 -8.214 3.290 1.00 23.22 N ATOM 508 CA GLN A 30 -1.967 -9.567 3.903 1.00 61.33 C ATOM 509 C GLN A 30 -3.175 -9.782 4.862 1.00 72.44 C ATOM 510 O GLN A 30 -3.523 -10.922 5.188 1.00 54.50 O ATOM 511 CB GLN A 30 -0.619 -9.766 4.649 1.00 61.43 C ATOM 512 CG GLN A 30 0.616 -9.753 3.717 1.00 44.31 C ATOM 513 CD GLN A 30 1.962 -9.651 4.446 1.00 4.35 C ATOM 514 OE1 GLN A 30 2.062 -9.074 5.528 1.00 4.21 O ATOM 515 NE2 GLN A 30 3.011 -10.187 3.848 1.00 13.32 N ATOM 0 H GLN A 30 -1.315 -7.568 3.692 1.00 23.22 H new ATOM 0 HA GLN A 30 -2.052 -10.313 3.112 1.00 61.33 H new ATOM 0 HB2 GLN A 30 -0.508 -8.980 5.396 1.00 61.43 H new ATOM 0 HB3 GLN A 30 -0.648 -10.714 5.186 1.00 61.43 H new ATOM 0 HG2 GLN A 30 0.611 -10.662 3.115 1.00 44.31 H new ATOM 0 HG3 GLN A 30 0.526 -8.914 3.027 1.00 44.31 H new ATOM 0 HE21 GLN A 30 2.900 -10.660 2.951 1.00 13.32 H new ATOM 0 HE22 GLN A 30 3.932 -10.128 4.283 1.00 13.32 H new ATOM 524 N LYS A 31 -3.794 -8.671 5.313 1.00 60.31 N ATOM 525 CA LYS A 31 -5.039 -8.697 6.116 1.00 12.21 C ATOM 526 C LYS A 31 -6.299 -8.831 5.208 1.00 43.22 C ATOM 527 O LYS A 31 -6.966 -9.873 5.202 1.00 31.42 O ATOM 528 CB LYS A 31 -5.124 -7.422 7.011 1.00 73.43 C ATOM 529 CG LYS A 31 -6.460 -7.245 7.785 1.00 75.23 C ATOM 530 CD LYS A 31 -6.480 -5.962 8.656 1.00 2.43 C ATOM 531 CE LYS A 31 -5.472 -6.015 9.819 1.00 35.25 C ATOM 532 NZ LYS A 31 -5.333 -4.709 10.503 1.00 70.44 N ATOM 0 H LYS A 31 -3.446 -7.729 5.132 1.00 60.31 H new ATOM 0 HA LYS A 31 -5.013 -9.575 6.762 1.00 12.21 H new ATOM 0 HB2 LYS A 31 -4.306 -7.448 7.731 1.00 73.43 H new ATOM 0 HB3 LYS A 31 -4.968 -6.545 6.382 1.00 73.43 H new ATOM 0 HG2 LYS A 31 -7.285 -7.210 7.074 1.00 75.23 H new ATOM 0 HG3 LYS A 31 -6.625 -8.114 8.422 1.00 75.23 H new ATOM 0 HD2 LYS A 31 -6.259 -5.099 8.028 1.00 2.43 H new ATOM 0 HD3 LYS A 31 -7.483 -5.816 9.057 1.00 2.43 H new ATOM 0 HE2 LYS A 31 -5.792 -6.768 10.540 1.00 35.25 H new ATOM 0 HE3 LYS A 31 -4.500 -6.329 9.440 1.00 35.25 H new ATOM 0 HZ1 LYS A 31 -5.178 -4.864 11.520 1.00 70.44 H new ATOM 0 HZ2 LYS A 31 -4.523 -4.193 10.104 1.00 70.44 H new ATOM 0 HZ3 LYS A 31 -6.200 -4.152 10.367 1.00 70.44 H new ATOM 546 N ARG A 32 -6.612 -7.763 4.448 1.00 3.31 N ATOM 547 CA ARG A 32 -7.842 -7.676 3.620 1.00 54.11 C ATOM 548 C ARG A 32 -7.704 -8.418 2.261 1.00 34.25 C ATOM 549 O ARG A 32 -8.638 -9.100 1.820 1.00 34.32 O ATOM 550 CB ARG A 32 -8.209 -6.189 3.364 1.00 71.04 C ATOM 551 CG ARG A 32 -8.478 -5.338 4.631 1.00 10.22 C ATOM 552 CD ARG A 32 -9.058 -3.947 4.292 1.00 64.21 C ATOM 553 NE ARG A 32 -10.324 -4.056 3.535 1.00 63.55 N ATOM 554 CZ ARG A 32 -11.189 -3.086 3.312 1.00 2.45 C ATOM 555 NH1 ARG A 32 -11.030 -1.903 3.806 1.00 1.13 N ATOM 556 NH2 ARG A 32 -12.231 -3.334 2.605 1.00 74.43 N ATOM 0 H ARG A 32 -6.022 -6.933 4.388 1.00 3.31 H new ATOM 0 HA ARG A 32 -8.636 -8.168 4.182 1.00 54.11 H new ATOM 0 HB2 ARG A 32 -7.399 -5.725 2.802 1.00 71.04 H new ATOM 0 HB3 ARG A 32 -9.096 -6.156 2.731 1.00 71.04 H new ATOM 0 HG2 ARG A 32 -9.172 -5.870 5.282 1.00 10.22 H new ATOM 0 HG3 ARG A 32 -7.549 -5.216 5.188 1.00 10.22 H new ATOM 0 HD2 ARG A 32 -9.231 -3.390 5.213 1.00 64.21 H new ATOM 0 HD3 ARG A 32 -8.332 -3.381 3.708 1.00 64.21 H new ATOM 0 HE ARG A 32 -10.550 -4.972 3.147 1.00 63.55 H new ATOM 0 HH11 ARG A 32 -10.217 -1.698 4.387 1.00 1.13 H new ATOM 0 HH12 ARG A 32 -11.717 -1.174 3.615 1.00 1.13 H new ATOM 0 HH21 ARG A 32 -12.379 -4.269 2.226 1.00 74.43 H new ATOM 0 HH22 ARG A 32 -12.911 -2.596 2.422 1.00 74.43 H new ATOM 570 N GLY A 33 -6.538 -8.263 1.606 1.00 63.11 N ATOM 571 CA GLY A 33 -6.293 -8.822 0.258 1.00 24.32 C ATOM 572 C GLY A 33 -5.895 -7.747 -0.770 1.00 63.31 C ATOM 573 O GLY A 33 -6.118 -6.559 -0.529 1.00 62.03 O ATOM 0 H GLY A 33 -5.744 -7.751 1.990 1.00 63.11 H new ATOM 0 HA2 GLY A 33 -5.503 -9.571 0.318 1.00 24.32 H new ATOM 0 HA3 GLY A 33 -7.192 -9.333 -0.087 1.00 24.32 H new ATOM 577 N PRO A 34 -5.266 -8.118 -1.934 1.00 14.53 N ATOM 578 CA PRO A 34 -4.972 -7.152 -3.032 1.00 12.44 C ATOM 579 C PRO A 34 -6.271 -6.672 -3.748 1.00 45.21 C ATOM 580 O PRO A 34 -6.767 -7.323 -4.678 1.00 61.10 O ATOM 581 CB PRO A 34 -4.046 -7.958 -3.983 1.00 4.02 C ATOM 582 CG PRO A 34 -4.394 -9.396 -3.721 1.00 42.01 C ATOM 583 CD PRO A 34 -4.758 -9.481 -2.249 1.00 51.14 C ATOM 0 HA PRO A 34 -4.508 -6.233 -2.673 1.00 12.44 H new ATOM 0 HB2 PRO A 34 -4.220 -7.692 -5.026 1.00 4.02 H new ATOM 0 HB3 PRO A 34 -2.995 -7.760 -3.774 1.00 4.02 H new ATOM 0 HG2 PRO A 34 -5.227 -9.716 -4.347 1.00 42.01 H new ATOM 0 HG3 PRO A 34 -3.552 -10.049 -3.952 1.00 42.01 H new ATOM 0 HD2 PRO A 34 -5.516 -10.243 -2.067 1.00 51.14 H new ATOM 0 HD3 PRO A 34 -3.894 -9.738 -1.637 1.00 51.14 H new ATOM 591 N SER A 35 -6.831 -5.540 -3.276 1.00 33.24 N ATOM 592 CA SER A 35 -8.135 -5.009 -3.770 1.00 33.44 C ATOM 593 C SER A 35 -8.198 -3.469 -3.715 1.00 10.53 C ATOM 594 O SER A 35 -7.492 -2.838 -2.923 1.00 61.02 O ATOM 595 CB SER A 35 -9.300 -5.596 -2.929 1.00 52.32 C ATOM 596 OG SER A 35 -10.567 -5.085 -3.337 1.00 31.24 O ATOM 0 H SER A 35 -6.404 -4.967 -2.549 1.00 33.24 H new ATOM 0 HA SER A 35 -8.230 -5.312 -4.813 1.00 33.44 H new ATOM 0 HB2 SER A 35 -9.301 -6.682 -3.021 1.00 52.32 H new ATOM 0 HB3 SER A 35 -9.139 -5.365 -1.876 1.00 52.32 H new ATOM 0 HG SER A 35 -11.273 -5.481 -2.784 1.00 31.24 H new ATOM 602 N SER A 36 -9.093 -2.871 -4.537 1.00 42.12 N ATOM 603 CA SER A 36 -9.350 -1.403 -4.547 1.00 30.32 C ATOM 604 C SER A 36 -9.934 -0.931 -3.195 1.00 3.11 C ATOM 605 O SER A 36 -9.726 0.212 -2.785 1.00 75.15 O ATOM 606 CB SER A 36 -10.323 -1.018 -5.687 1.00 71.54 C ATOM 607 OG SER A 36 -11.621 -1.557 -5.473 1.00 23.34 O ATOM 0 H SER A 36 -9.658 -3.387 -5.212 1.00 42.12 H new ATOM 0 HA SER A 36 -8.393 -0.908 -4.713 1.00 30.32 H new ATOM 0 HB2 SER A 36 -10.387 0.068 -5.760 1.00 71.54 H new ATOM 0 HB3 SER A 36 -9.931 -1.379 -6.638 1.00 71.54 H new ATOM 0 HG SER A 36 -12.210 -1.293 -6.210 1.00 23.34 H new ATOM 613 N LYS A 37 -10.668 -1.841 -2.523 1.00 22.44 N ATOM 614 CA LYS A 37 -11.224 -1.613 -1.165 1.00 55.33 C ATOM 615 C LYS A 37 -10.093 -1.424 -0.127 1.00 43.10 C ATOM 616 O LYS A 37 -10.210 -0.630 0.813 1.00 52.45 O ATOM 617 CB LYS A 37 -12.108 -2.818 -0.747 1.00 53.33 C ATOM 618 CG LYS A 37 -13.221 -3.179 -1.753 1.00 62.31 C ATOM 619 CD LYS A 37 -14.235 -2.030 -1.971 1.00 11.33 C ATOM 620 CE LYS A 37 -15.303 -2.381 -3.019 1.00 32.40 C ATOM 621 NZ LYS A 37 -16.094 -3.577 -2.634 1.00 64.11 N ATOM 0 H LYS A 37 -10.895 -2.759 -2.905 1.00 22.44 H new ATOM 0 HA LYS A 37 -11.826 -0.705 -1.194 1.00 55.33 H new ATOM 0 HB2 LYS A 37 -11.468 -3.689 -0.605 1.00 53.33 H new ATOM 0 HB3 LYS A 37 -12.566 -2.598 0.218 1.00 53.33 H new ATOM 0 HG2 LYS A 37 -12.768 -3.442 -2.709 1.00 62.31 H new ATOM 0 HG3 LYS A 37 -13.752 -4.062 -1.398 1.00 62.31 H new ATOM 0 HD2 LYS A 37 -14.722 -1.795 -1.025 1.00 11.33 H new ATOM 0 HD3 LYS A 37 -13.701 -1.133 -2.286 1.00 11.33 H new ATOM 0 HE2 LYS A 37 -15.973 -1.531 -3.151 1.00 32.40 H new ATOM 0 HE3 LYS A 37 -14.821 -2.560 -3.980 1.00 32.40 H new ATOM 0 HZ1 LYS A 37 -16.876 -3.707 -3.307 1.00 64.11 H new ATOM 0 HZ2 LYS A 37 -15.482 -4.418 -2.648 1.00 64.11 H new ATOM 0 HZ3 LYS A 37 -16.479 -3.445 -1.677 1.00 64.11 H new ATOM 635 N THR A 38 -8.989 -2.155 -0.344 1.00 42.44 N ATOM 636 CA THR A 38 -7.819 -2.159 0.549 1.00 14.51 C ATOM 637 C THR A 38 -6.907 -0.957 0.231 1.00 1.31 C ATOM 638 O THR A 38 -6.279 -0.399 1.119 1.00 4.52 O ATOM 639 CB THR A 38 -7.012 -3.494 0.405 1.00 63.44 C ATOM 640 OG1 THR A 38 -7.911 -4.614 0.516 1.00 15.11 O ATOM 641 CG2 THR A 38 -5.888 -3.631 1.460 1.00 71.11 C ATOM 0 H THR A 38 -8.882 -2.767 -1.153 1.00 42.44 H new ATOM 0 HA THR A 38 -8.173 -2.080 1.577 1.00 14.51 H new ATOM 0 HB THR A 38 -6.536 -3.478 -0.575 1.00 63.44 H new ATOM 0 HG1 THR A 38 -7.466 -5.424 0.190 1.00 15.11 H new ATOM 0 HG21 THR A 38 -5.363 -4.575 1.312 1.00 71.11 H new ATOM 0 HG22 THR A 38 -5.186 -2.804 1.353 1.00 71.11 H new ATOM 0 HG23 THR A 38 -6.323 -3.611 2.459 1.00 71.11 H new ATOM 649 N PHE A 39 -6.856 -0.570 -1.060 1.00 11.31 N ATOM 650 CA PHE A 39 -6.110 0.621 -1.524 1.00 3.11 C ATOM 651 C PHE A 39 -6.773 1.924 -1.021 1.00 31.13 C ATOM 652 O PHE A 39 -6.089 2.886 -0.658 1.00 52.24 O ATOM 653 CB PHE A 39 -6.024 0.622 -3.073 1.00 14.44 C ATOM 654 CG PHE A 39 -5.294 -0.577 -3.686 1.00 24.21 C ATOM 655 CD1 PHE A 39 -4.227 -1.188 -3.024 1.00 54.32 C ATOM 656 CD2 PHE A 39 -5.670 -1.090 -4.931 1.00 2.42 C ATOM 657 CE1 PHE A 39 -3.575 -2.266 -3.579 1.00 0.33 C ATOM 658 CE2 PHE A 39 -5.011 -2.171 -5.485 1.00 32.13 C ATOM 659 CZ PHE A 39 -3.965 -2.760 -4.808 1.00 4.24 C ATOM 0 H PHE A 39 -7.330 -1.073 -1.811 1.00 11.31 H new ATOM 0 HA PHE A 39 -5.102 0.577 -1.111 1.00 3.11 H new ATOM 0 HB2 PHE A 39 -7.036 0.657 -3.477 1.00 14.44 H new ATOM 0 HB3 PHE A 39 -5.522 1.535 -3.393 1.00 14.44 H new ATOM 0 HD1 PHE A 39 -3.909 -0.810 -2.064 1.00 54.32 H new ATOM 0 HD2 PHE A 39 -6.488 -0.634 -5.468 1.00 2.42 H new ATOM 0 HE1 PHE A 39 -2.754 -2.728 -3.050 1.00 0.33 H new ATOM 0 HE2 PHE A 39 -5.315 -2.554 -6.448 1.00 32.13 H new ATOM 0 HZ PHE A 39 -3.451 -3.607 -5.238 1.00 4.24 H new ATOM 669 N ALA A 40 -8.117 1.931 -1.008 1.00 25.21 N ATOM 670 CA ALA A 40 -8.921 3.041 -0.445 1.00 22.43 C ATOM 671 C ALA A 40 -8.790 3.104 1.096 1.00 33.50 C ATOM 672 O ALA A 40 -8.790 4.188 1.692 1.00 61.34 O ATOM 673 CB ALA A 40 -10.392 2.876 -0.858 1.00 41.44 C ATOM 0 H ALA A 40 -8.681 1.170 -1.386 1.00 25.21 H new ATOM 0 HA ALA A 40 -8.541 3.981 -0.845 1.00 22.43 H new ATOM 0 HB1 ALA A 40 -10.981 3.694 -0.442 1.00 41.44 H new ATOM 0 HB2 ALA A 40 -10.468 2.890 -1.945 1.00 41.44 H new ATOM 0 HB3 ALA A 40 -10.772 1.927 -0.480 1.00 41.44 H new ATOM 679 N TYR A 41 -8.681 1.920 1.721 1.00 32.02 N ATOM 680 CA TYR A 41 -8.485 1.782 3.178 1.00 24.14 C ATOM 681 C TYR A 41 -7.103 2.333 3.619 1.00 53.02 C ATOM 682 O TYR A 41 -6.997 3.085 4.586 1.00 30.54 O ATOM 683 CB TYR A 41 -8.627 0.295 3.579 1.00 4.44 C ATOM 684 CG TYR A 41 -8.520 0.052 5.087 1.00 22.13 C ATOM 685 CD1 TYR A 41 -9.535 0.480 5.943 1.00 65.24 C ATOM 686 CD2 TYR A 41 -7.406 -0.571 5.649 1.00 51.13 C ATOM 687 CE1 TYR A 41 -9.441 0.304 7.303 1.00 14.42 C ATOM 688 CE2 TYR A 41 -7.315 -0.757 7.010 1.00 11.41 C ATOM 689 CZ TYR A 41 -8.331 -0.317 7.832 1.00 1.23 C ATOM 690 OH TYR A 41 -8.228 -0.487 9.190 1.00 22.45 O ATOM 0 H TYR A 41 -8.726 1.027 1.230 1.00 32.02 H new ATOM 0 HA TYR A 41 -9.249 2.370 3.686 1.00 24.14 H new ATOM 0 HB2 TYR A 41 -9.589 -0.077 3.227 1.00 4.44 H new ATOM 0 HB3 TYR A 41 -7.856 -0.285 3.071 1.00 4.44 H new ATOM 0 HD1 TYR A 41 -10.411 0.958 5.530 1.00 65.24 H new ATOM 0 HD2 TYR A 41 -6.605 -0.911 5.009 1.00 51.13 H new ATOM 0 HE1 TYR A 41 -10.232 0.650 7.952 1.00 14.42 H new ATOM 0 HE2 TYR A 41 -6.450 -1.246 7.433 1.00 11.41 H new ATOM 0 HH TYR A 41 -7.699 -1.290 9.380 1.00 22.45 H new ATOM 700 N LEU A 42 -6.059 1.927 2.889 1.00 32.13 N ATOM 701 CA LEU A 42 -4.665 2.391 3.087 1.00 65.05 C ATOM 702 C LEU A 42 -4.487 3.867 2.689 1.00 11.23 C ATOM 703 O LEU A 42 -3.579 4.534 3.167 1.00 44.52 O ATOM 704 CB LEU A 42 -3.718 1.466 2.291 1.00 33.31 C ATOM 705 CG LEU A 42 -3.486 0.069 2.945 1.00 73.54 C ATOM 706 CD1 LEU A 42 -2.989 -0.977 1.923 1.00 63.42 C ATOM 707 CD2 LEU A 42 -2.519 0.205 4.142 1.00 63.21 C ATOM 0 H LEU A 42 -6.152 1.254 2.128 1.00 32.13 H new ATOM 0 HA LEU A 42 -4.418 2.336 4.147 1.00 65.05 H new ATOM 0 HB2 LEU A 42 -4.126 1.323 1.290 1.00 33.31 H new ATOM 0 HB3 LEU A 42 -2.755 1.964 2.175 1.00 33.31 H new ATOM 0 HG LEU A 42 -4.444 -0.298 3.312 1.00 73.54 H new ATOM 0 HD11 LEU A 42 -2.841 -1.934 2.424 1.00 63.42 H new ATOM 0 HD12 LEU A 42 -3.729 -1.092 1.131 1.00 63.42 H new ATOM 0 HD13 LEU A 42 -2.045 -0.644 1.491 1.00 63.42 H new ATOM 0 HD21 LEU A 42 -2.361 -0.774 4.595 1.00 63.21 H new ATOM 0 HD22 LEU A 42 -1.565 0.603 3.796 1.00 63.21 H new ATOM 0 HD23 LEU A 42 -2.948 0.882 4.881 1.00 63.21 H new ATOM 719 N ALA A 43 -5.361 4.367 1.803 1.00 23.03 N ATOM 720 CA ALA A 43 -5.443 5.808 1.497 1.00 73.32 C ATOM 721 C ALA A 43 -5.870 6.608 2.752 1.00 60.35 C ATOM 722 O ALA A 43 -5.248 7.611 3.110 1.00 45.12 O ATOM 723 CB ALA A 43 -6.423 6.042 0.343 1.00 23.13 C ATOM 0 H ALA A 43 -6.025 3.794 1.282 1.00 23.03 H new ATOM 0 HA ALA A 43 -4.457 6.160 1.194 1.00 73.32 H new ATOM 0 HB1 ALA A 43 -6.478 7.108 0.123 1.00 23.13 H new ATOM 0 HB2 ALA A 43 -6.078 5.506 -0.541 1.00 23.13 H new ATOM 0 HB3 ALA A 43 -7.411 5.678 0.625 1.00 23.13 H new ATOM 729 N ALA A 44 -6.920 6.116 3.426 1.00 44.21 N ATOM 730 CA ALA A 44 -7.448 6.717 4.675 1.00 71.54 C ATOM 731 C ALA A 44 -6.454 6.564 5.863 1.00 43.42 C ATOM 732 O ALA A 44 -6.274 7.487 6.665 1.00 5.21 O ATOM 733 CB ALA A 44 -8.804 6.071 5.016 1.00 31.23 C ATOM 0 H ALA A 44 -7.433 5.288 3.125 1.00 44.21 H new ATOM 0 HA ALA A 44 -7.580 7.786 4.510 1.00 71.54 H new ATOM 0 HB1 ALA A 44 -9.196 6.510 5.934 1.00 31.23 H new ATOM 0 HB2 ALA A 44 -9.506 6.247 4.201 1.00 31.23 H new ATOM 0 HB3 ALA A 44 -8.671 4.998 5.155 1.00 31.23 H new ATOM 739 N LYS A 45 -5.807 5.387 5.940 1.00 34.44 N ATOM 740 CA LYS A 45 -4.876 5.019 7.037 1.00 35.43 C ATOM 741 C LYS A 45 -3.515 5.760 6.926 1.00 4.44 C ATOM 742 O LYS A 45 -2.923 6.156 7.943 1.00 44.35 O ATOM 743 CB LYS A 45 -4.686 3.466 7.042 1.00 4.34 C ATOM 744 CG LYS A 45 -3.609 2.925 8.018 1.00 45.35 C ATOM 745 CD LYS A 45 -3.711 1.397 8.277 1.00 52.44 C ATOM 746 CE LYS A 45 -4.947 1.023 9.122 1.00 13.20 C ATOM 747 NZ LYS A 45 -5.011 -0.425 9.444 1.00 41.01 N ATOM 0 H LYS A 45 -5.913 4.654 5.239 1.00 34.44 H new ATOM 0 HA LYS A 45 -5.312 5.334 7.985 1.00 35.43 H new ATOM 0 HB2 LYS A 45 -5.641 3.002 7.290 1.00 4.34 H new ATOM 0 HB3 LYS A 45 -4.429 3.146 6.032 1.00 4.34 H new ATOM 0 HG2 LYS A 45 -2.621 3.151 7.616 1.00 45.35 H new ATOM 0 HG3 LYS A 45 -3.695 3.452 8.968 1.00 45.35 H new ATOM 0 HD2 LYS A 45 -3.755 0.872 7.323 1.00 52.44 H new ATOM 0 HD3 LYS A 45 -2.810 1.057 8.787 1.00 52.44 H new ATOM 0 HE2 LYS A 45 -4.934 1.596 10.049 1.00 13.20 H new ATOM 0 HE3 LYS A 45 -5.850 1.310 8.583 1.00 13.20 H new ATOM 0 HZ1 LYS A 45 -5.861 -0.617 10.012 1.00 41.01 H new ATOM 0 HZ2 LYS A 45 -5.052 -0.975 8.562 1.00 41.01 H new ATOM 0 HZ3 LYS A 45 -4.165 -0.698 9.983 1.00 41.01 H new ATOM 761 N LEU A 46 -3.035 5.961 5.689 1.00 73.44 N ATOM 762 CA LEU A 46 -1.689 6.542 5.422 1.00 51.41 C ATOM 763 C LEU A 46 -1.756 7.990 4.866 1.00 12.22 C ATOM 764 O LEU A 46 -0.727 8.525 4.424 1.00 12.02 O ATOM 765 CB LEU A 46 -0.941 5.622 4.424 1.00 34.20 C ATOM 766 CG LEU A 46 -0.765 4.128 4.849 1.00 63.11 C ATOM 767 CD1 LEU A 46 -0.057 3.319 3.741 1.00 44.14 C ATOM 768 CD2 LEU A 46 -0.016 4.007 6.195 1.00 31.12 C ATOM 0 H LEU A 46 -3.557 5.731 4.844 1.00 73.44 H new ATOM 0 HA LEU A 46 -1.155 6.601 6.370 1.00 51.41 H new ATOM 0 HB2 LEU A 46 -1.474 5.646 3.473 1.00 34.20 H new ATOM 0 HB3 LEU A 46 0.048 6.045 4.246 1.00 34.20 H new ATOM 0 HG LEU A 46 -1.760 3.705 4.991 1.00 63.11 H new ATOM 0 HD11 LEU A 46 0.053 2.283 4.061 1.00 44.14 H new ATOM 0 HD12 LEU A 46 -0.651 3.355 2.828 1.00 44.14 H new ATOM 0 HD13 LEU A 46 0.927 3.747 3.551 1.00 44.14 H new ATOM 0 HD21 LEU A 46 0.089 2.955 6.460 1.00 31.12 H new ATOM 0 HD22 LEU A 46 0.972 4.458 6.103 1.00 31.12 H new ATOM 0 HD23 LEU A 46 -0.580 4.523 6.973 1.00 31.12 H new ATOM 780 N ASP A 47 -2.971 8.602 4.885 1.00 1.54 N ATOM 781 CA ASP A 47 -3.237 9.993 4.382 1.00 12.54 C ATOM 782 C ASP A 47 -3.059 10.126 2.833 1.00 10.25 C ATOM 783 O ASP A 47 -3.072 11.236 2.285 1.00 15.30 O ATOM 784 CB ASP A 47 -2.358 11.040 5.131 1.00 5.00 C ATOM 785 CG ASP A 47 -2.573 11.033 6.658 1.00 64.55 C ATOM 786 OD1 ASP A 47 -1.871 10.277 7.370 1.00 4.01 O ATOM 787 OD2 ASP A 47 -3.445 11.778 7.154 1.00 51.40 O ATOM 0 H ASP A 47 -3.806 8.146 5.252 1.00 1.54 H new ATOM 0 HA ASP A 47 -4.285 10.200 4.596 1.00 12.54 H new ATOM 0 HB2 ASP A 47 -1.308 10.842 4.918 1.00 5.00 H new ATOM 0 HB3 ASP A 47 -2.580 12.034 4.744 1.00 5.00 H new ATOM 792 N LYS A 48 -2.943 8.979 2.139 1.00 60.12 N ATOM 793 CA LYS A 48 -2.672 8.913 0.680 1.00 54.14 C ATOM 794 C LYS A 48 -3.985 8.862 -0.157 1.00 62.44 C ATOM 795 O LYS A 48 -5.072 9.190 0.341 1.00 44.34 O ATOM 796 CB LYS A 48 -1.785 7.664 0.388 1.00 3.33 C ATOM 797 CG LYS A 48 -0.444 7.620 1.158 1.00 74.10 C ATOM 798 CD LYS A 48 0.504 8.794 0.799 1.00 21.25 C ATOM 799 CE LYS A 48 1.863 8.704 1.524 1.00 14.01 C ATOM 800 NZ LYS A 48 1.710 8.630 3.009 1.00 44.31 N ATOM 0 H LYS A 48 -3.035 8.061 2.573 1.00 60.12 H new ATOM 0 HA LYS A 48 -2.147 9.821 0.383 1.00 54.14 H new ATOM 0 HB2 LYS A 48 -2.355 6.767 0.630 1.00 3.33 H new ATOM 0 HB3 LYS A 48 -1.574 7.629 -0.681 1.00 3.33 H new ATOM 0 HG2 LYS A 48 -0.646 7.639 2.229 1.00 74.10 H new ATOM 0 HG3 LYS A 48 0.059 6.677 0.945 1.00 74.10 H new ATOM 0 HD2 LYS A 48 0.671 8.804 -0.278 1.00 21.25 H new ATOM 0 HD3 LYS A 48 0.021 9.737 1.056 1.00 21.25 H new ATOM 0 HE2 LYS A 48 2.402 7.824 1.172 1.00 14.01 H new ATOM 0 HE3 LYS A 48 2.468 9.573 1.266 1.00 14.01 H new ATOM 0 HZ1 LYS A 48 2.465 9.182 3.464 1.00 44.31 H new ATOM 0 HZ2 LYS A 48 0.785 9.018 3.282 1.00 44.31 H new ATOM 0 HZ3 LYS A 48 1.774 7.638 3.316 1.00 44.31 H new ATOM 814 N ASN A 49 -3.863 8.469 -1.443 1.00 73.45 N ATOM 815 CA ASN A 49 -5.013 8.246 -2.359 1.00 21.24 C ATOM 816 C ASN A 49 -4.931 6.795 -2.946 1.00 5.02 C ATOM 817 O ASN A 49 -3.825 6.269 -3.080 1.00 1.21 O ATOM 818 CB ASN A 49 -5.012 9.346 -3.482 1.00 74.21 C ATOM 819 CG ASN A 49 -6.332 10.118 -3.557 1.00 0.43 C ATOM 820 OD1 ASN A 49 -7.216 9.796 -4.341 1.00 1.33 O ATOM 821 ND2 ASN A 49 -6.494 11.117 -2.709 1.00 65.12 N ATOM 0 H ASN A 49 -2.959 8.295 -1.882 1.00 73.45 H new ATOM 0 HA ASN A 49 -5.956 8.333 -1.819 1.00 21.24 H new ATOM 0 HB2 ASN A 49 -4.197 10.046 -3.298 1.00 74.21 H new ATOM 0 HB3 ASN A 49 -4.816 8.875 -4.445 1.00 74.21 H new ATOM 0 HD21 ASN A 49 -7.370 11.639 -2.697 1.00 65.12 H new ATOM 0 HD22 ASN A 49 -5.743 11.367 -2.065 1.00 65.12 H new ATOM 828 N PRO A 50 -6.098 6.118 -3.283 1.00 31.05 N ATOM 829 CA PRO A 50 -6.133 4.682 -3.726 1.00 71.53 C ATOM 830 C PRO A 50 -5.118 4.293 -4.838 1.00 43.40 C ATOM 831 O PRO A 50 -4.458 3.248 -4.749 1.00 21.20 O ATOM 832 CB PRO A 50 -7.588 4.505 -4.227 1.00 42.52 C ATOM 833 CG PRO A 50 -8.376 5.480 -3.410 1.00 32.24 C ATOM 834 CD PRO A 50 -7.478 6.686 -3.233 1.00 4.42 C ATOM 0 HA PRO A 50 -5.842 4.029 -2.904 1.00 71.53 H new ATOM 0 HB2 PRO A 50 -7.672 4.719 -5.293 1.00 42.52 H new ATOM 0 HB3 PRO A 50 -7.940 3.484 -4.078 1.00 42.52 H new ATOM 0 HG2 PRO A 50 -9.304 5.753 -3.913 1.00 32.24 H new ATOM 0 HG3 PRO A 50 -8.651 5.051 -2.446 1.00 32.24 H new ATOM 0 HD2 PRO A 50 -7.636 7.421 -4.022 1.00 4.42 H new ATOM 0 HD3 PRO A 50 -7.668 7.190 -2.285 1.00 4.42 H new ATOM 842 N ASN A 51 -4.994 5.146 -5.876 1.00 3.34 N ATOM 843 CA ASN A 51 -4.072 4.890 -7.016 1.00 73.43 C ATOM 844 C ASN A 51 -2.586 4.986 -6.573 1.00 43.13 C ATOM 845 O ASN A 51 -1.737 4.244 -7.074 1.00 22.22 O ATOM 846 CB ASN A 51 -4.354 5.872 -8.185 1.00 50.42 C ATOM 847 CG ASN A 51 -3.694 5.442 -9.503 1.00 43.30 C ATOM 848 OD1 ASN A 51 -4.292 4.735 -10.303 1.00 23.23 O ATOM 849 ND2 ASN A 51 -2.452 5.837 -9.730 1.00 11.12 N ATOM 0 H ASN A 51 -5.517 6.018 -5.954 1.00 3.34 H new ATOM 0 HA ASN A 51 -4.254 3.874 -7.366 1.00 73.43 H new ATOM 0 HB2 ASN A 51 -5.431 5.952 -8.333 1.00 50.42 H new ATOM 0 HB3 ASN A 51 -3.996 6.865 -7.913 1.00 50.42 H new ATOM 0 HD21 ASN A 51 -1.975 5.552 -10.585 1.00 11.12 H new ATOM 0 HD22 ASN A 51 -1.972 6.426 -9.050 1.00 11.12 H new ATOM 856 N GLN A 52 -2.296 5.912 -5.629 1.00 53.51 N ATOM 857 CA GLN A 52 -0.942 6.075 -5.031 1.00 74.20 C ATOM 858 C GLN A 52 -0.514 4.799 -4.266 1.00 31.30 C ATOM 859 O GLN A 52 0.620 4.320 -4.396 1.00 21.23 O ATOM 860 CB GLN A 52 -0.911 7.293 -4.066 1.00 23.40 C ATOM 861 CG GLN A 52 -1.333 8.633 -4.699 1.00 32.20 C ATOM 862 CD GLN A 52 -1.250 9.821 -3.731 1.00 51.32 C ATOM 863 OE1 GLN A 52 -1.410 9.669 -2.523 1.00 65.04 O ATOM 864 NE2 GLN A 52 -1.017 11.014 -4.252 1.00 14.14 N ATOM 0 H GLN A 52 -2.987 6.565 -5.260 1.00 53.51 H new ATOM 0 HA GLN A 52 -0.241 6.247 -5.848 1.00 74.20 H new ATOM 0 HB2 GLN A 52 -1.567 7.085 -3.220 1.00 23.40 H new ATOM 0 HB3 GLN A 52 0.099 7.398 -3.669 1.00 23.40 H new ATOM 0 HG2 GLN A 52 -0.699 8.833 -5.563 1.00 32.20 H new ATOM 0 HG3 GLN A 52 -2.355 8.546 -5.068 1.00 32.20 H new ATOM 0 HE21 GLN A 52 -0.887 11.114 -5.259 1.00 14.14 H new ATOM 0 HE22 GLN A 52 -0.967 11.834 -3.647 1.00 14.14 H new ATOM 873 N VAL A 53 -1.443 4.273 -3.456 1.00 52.22 N ATOM 874 CA VAL A 53 -1.246 3.017 -2.702 1.00 50.04 C ATOM 875 C VAL A 53 -1.032 1.814 -3.659 1.00 12.43 C ATOM 876 O VAL A 53 -0.172 0.962 -3.418 1.00 4.42 O ATOM 877 CB VAL A 53 -2.474 2.738 -1.758 1.00 54.31 C ATOM 878 CG1 VAL A 53 -2.334 1.384 -1.019 1.00 33.53 C ATOM 879 CG2 VAL A 53 -2.675 3.902 -0.754 1.00 34.42 C ATOM 0 H VAL A 53 -2.355 4.703 -3.302 1.00 52.22 H new ATOM 0 HA VAL A 53 -0.350 3.136 -2.093 1.00 50.04 H new ATOM 0 HB VAL A 53 -3.362 2.673 -2.387 1.00 54.31 H new ATOM 0 HG11 VAL A 53 -3.201 1.228 -0.377 1.00 33.53 H new ATOM 0 HG12 VAL A 53 -2.272 0.576 -1.748 1.00 33.53 H new ATOM 0 HG13 VAL A 53 -1.430 1.393 -0.411 1.00 33.53 H new ATOM 0 HG21 VAL A 53 -3.529 3.686 -0.113 1.00 34.42 H new ATOM 0 HG22 VAL A 53 -1.780 4.013 -0.141 1.00 34.42 H new ATOM 0 HG23 VAL A 53 -2.857 4.827 -1.301 1.00 34.42 H new ATOM 889 N SER A 54 -1.811 1.789 -4.755 1.00 65.02 N ATOM 890 CA SER A 54 -1.820 0.677 -5.740 1.00 42.33 C ATOM 891 C SER A 54 -0.506 0.587 -6.554 1.00 54.12 C ATOM 892 O SER A 54 0.030 -0.513 -6.760 1.00 74.22 O ATOM 893 CB SER A 54 -3.014 0.844 -6.703 1.00 23.52 C ATOM 894 OG SER A 54 -3.071 -0.203 -7.665 1.00 52.03 O ATOM 0 H SER A 54 -2.458 2.542 -4.990 1.00 65.02 H new ATOM 0 HA SER A 54 -1.914 -0.250 -5.175 1.00 42.33 H new ATOM 0 HB2 SER A 54 -3.942 0.862 -6.131 1.00 23.52 H new ATOM 0 HB3 SER A 54 -2.936 1.803 -7.215 1.00 23.52 H new ATOM 0 HG SER A 54 -3.591 -0.951 -7.304 1.00 52.03 H new ATOM 900 N GLU A 55 -0.013 1.745 -7.037 1.00 43.41 N ATOM 901 CA GLU A 55 1.257 1.818 -7.809 1.00 52.24 C ATOM 902 C GLU A 55 2.464 1.418 -6.925 1.00 62.30 C ATOM 903 O GLU A 55 3.329 0.654 -7.354 1.00 22.13 O ATOM 904 CB GLU A 55 1.453 3.241 -8.424 1.00 73.15 C ATOM 905 CG GLU A 55 1.578 4.383 -7.393 1.00 65.13 C ATOM 906 CD GLU A 55 1.661 5.786 -8.010 1.00 53.11 C ATOM 907 OE1 GLU A 55 0.627 6.286 -8.513 1.00 52.14 O ATOM 908 OE2 GLU A 55 2.744 6.410 -7.973 1.00 32.32 O ATOM 0 H GLU A 55 -0.471 2.647 -6.909 1.00 43.41 H new ATOM 0 HA GLU A 55 1.196 1.105 -8.631 1.00 52.24 H new ATOM 0 HB2 GLU A 55 2.349 3.232 -9.045 1.00 73.15 H new ATOM 0 HB3 GLU A 55 0.611 3.456 -9.082 1.00 73.15 H new ATOM 0 HG2 GLU A 55 0.721 4.345 -6.721 1.00 65.13 H new ATOM 0 HG3 GLU A 55 2.467 4.213 -6.786 1.00 65.13 H new ATOM 915 N ARG A 56 2.475 1.899 -5.667 1.00 61.15 N ATOM 916 CA ARG A 56 3.533 1.563 -4.698 1.00 70.51 C ATOM 917 C ARG A 56 3.483 0.060 -4.329 1.00 34.21 C ATOM 918 O ARG A 56 4.523 -0.580 -4.213 1.00 63.33 O ATOM 919 CB ARG A 56 3.399 2.438 -3.425 1.00 52.54 C ATOM 920 CG ARG A 56 4.523 2.247 -2.375 1.00 62.24 C ATOM 921 CD ARG A 56 5.930 2.528 -2.941 1.00 54.43 C ATOM 922 NE ARG A 56 6.972 2.460 -1.897 1.00 31.03 N ATOM 923 CZ ARG A 56 8.182 1.953 -2.039 1.00 61.23 C ATOM 924 NH1 ARG A 56 8.562 1.387 -3.150 1.00 32.31 N ATOM 925 NH2 ARG A 56 9.007 2.005 -1.049 1.00 1.55 N ATOM 0 H ARG A 56 1.759 2.524 -5.298 1.00 61.15 H new ATOM 0 HA ARG A 56 4.498 1.769 -5.161 1.00 70.51 H new ATOM 0 HB2 ARG A 56 3.377 3.486 -3.724 1.00 52.54 H new ATOM 0 HB3 ARG A 56 2.441 2.221 -2.953 1.00 52.54 H new ATOM 0 HG2 ARG A 56 4.339 2.909 -1.529 1.00 62.24 H new ATOM 0 HG3 ARG A 56 4.488 1.226 -1.994 1.00 62.24 H new ATOM 0 HD2 ARG A 56 6.156 1.806 -3.726 1.00 54.43 H new ATOM 0 HD3 ARG A 56 5.944 3.515 -3.403 1.00 54.43 H new ATOM 0 HE ARG A 56 6.734 2.840 -0.981 1.00 31.03 H new ATOM 0 HH11 ARG A 56 7.918 1.327 -3.938 1.00 32.31 H new ATOM 0 HH12 ARG A 56 9.504 1.004 -3.231 1.00 32.31 H new ATOM 0 HH21 ARG A 56 8.721 2.434 -0.169 1.00 1.55 H new ATOM 0 HH22 ARG A 56 9.945 1.617 -1.146 1.00 1.55 H new ATOM 939 N PHE A 57 2.252 -0.472 -4.184 1.00 23.22 N ATOM 940 CA PHE A 57 1.982 -1.897 -3.858 1.00 31.23 C ATOM 941 C PHE A 57 2.731 -2.866 -4.796 1.00 55.44 C ATOM 942 O PHE A 57 3.453 -3.753 -4.344 1.00 32.24 O ATOM 943 CB PHE A 57 0.450 -2.150 -3.938 1.00 72.43 C ATOM 944 CG PHE A 57 0.011 -3.607 -3.806 1.00 73.22 C ATOM 945 CD1 PHE A 57 0.336 -4.340 -2.677 1.00 31.21 C ATOM 946 CD2 PHE A 57 -0.736 -4.235 -4.806 1.00 51.21 C ATOM 947 CE1 PHE A 57 -0.069 -5.650 -2.537 1.00 61.41 C ATOM 948 CE2 PHE A 57 -1.143 -5.547 -4.669 1.00 5.30 C ATOM 949 CZ PHE A 57 -0.805 -6.256 -3.534 1.00 10.33 C ATOM 0 H PHE A 57 1.401 0.081 -4.291 1.00 23.22 H new ATOM 0 HA PHE A 57 2.347 -2.090 -2.849 1.00 31.23 H new ATOM 0 HB2 PHE A 57 -0.037 -1.571 -3.153 1.00 72.43 H new ATOM 0 HB3 PHE A 57 0.086 -1.765 -4.891 1.00 72.43 H new ATOM 0 HD1 PHE A 57 0.917 -3.877 -1.893 1.00 31.21 H new ATOM 0 HD2 PHE A 57 -0.999 -3.686 -5.698 1.00 51.21 H new ATOM 0 HE1 PHE A 57 0.190 -6.203 -1.646 1.00 61.41 H new ATOM 0 HE2 PHE A 57 -1.724 -6.018 -5.448 1.00 5.30 H new ATOM 0 HZ PHE A 57 -1.117 -7.284 -3.427 1.00 10.33 H new ATOM 959 N GLN A 58 2.553 -2.670 -6.102 1.00 70.24 N ATOM 960 CA GLN A 58 3.152 -3.541 -7.135 1.00 74.34 C ATOM 961 C GLN A 58 4.676 -3.316 -7.297 1.00 20.32 C ATOM 962 O GLN A 58 5.383 -4.203 -7.775 1.00 14.21 O ATOM 963 CB GLN A 58 2.399 -3.350 -8.463 1.00 13.11 C ATOM 964 CG GLN A 58 0.885 -3.649 -8.349 1.00 73.22 C ATOM 965 CD GLN A 58 0.161 -3.668 -9.705 1.00 53.31 C ATOM 966 OE1 GLN A 58 0.560 -2.987 -10.649 1.00 12.30 O ATOM 967 NE2 GLN A 58 -0.913 -4.432 -9.815 1.00 31.10 N ATOM 0 H GLN A 58 1.992 -1.907 -6.482 1.00 70.24 H new ATOM 0 HA GLN A 58 3.045 -4.576 -6.811 1.00 74.34 H new ATOM 0 HB2 GLN A 58 2.536 -2.325 -8.808 1.00 13.11 H new ATOM 0 HB3 GLN A 58 2.836 -4.002 -9.219 1.00 13.11 H new ATOM 0 HG2 GLN A 58 0.749 -4.613 -7.860 1.00 73.22 H new ATOM 0 HG3 GLN A 58 0.421 -2.898 -7.709 1.00 73.22 H new ATOM 0 HE21 GLN A 58 -1.227 -4.989 -9.020 1.00 31.10 H new ATOM 0 HE22 GLN A 58 -1.428 -4.465 -10.695 1.00 31.10 H new ATOM 976 N GLN A 59 5.161 -2.125 -6.898 1.00 24.11 N ATOM 977 CA GLN A 59 6.616 -1.818 -6.832 1.00 31.14 C ATOM 978 C GLN A 59 7.266 -2.492 -5.592 1.00 21.04 C ATOM 979 O GLN A 59 8.468 -2.771 -5.581 1.00 31.20 O ATOM 980 CB GLN A 59 6.853 -0.268 -6.856 1.00 74.15 C ATOM 981 CG GLN A 59 7.091 0.335 -8.266 1.00 64.23 C ATOM 982 CD GLN A 59 6.001 0.014 -9.298 1.00 22.44 C ATOM 983 OE1 GLN A 59 5.026 0.892 -9.446 1.00 35.23 O flip ATOM 984 NE2 GLN A 59 6.054 -1.007 -9.983 1.00 44.44 N flip ATOM 0 H GLN A 59 4.565 -1.348 -6.612 1.00 24.11 H new ATOM 0 HA GLN A 59 7.103 -2.234 -7.714 1.00 31.14 H new ATOM 0 HB2 GLN A 59 5.990 0.224 -6.407 1.00 74.15 H new ATOM 0 HB3 GLN A 59 7.713 -0.037 -6.228 1.00 74.15 H new ATOM 0 HG2 GLN A 59 7.175 1.418 -8.173 1.00 64.23 H new ATOM 0 HG3 GLN A 59 8.047 -0.028 -8.644 1.00 64.23 H new ATOM 0 HE21 GLN A 59 6.817 -1.671 -9.851 1.00 44.44 H new ATOM 0 HE22 GLN A 59 5.335 -1.189 -10.683 1.00 44.44 H new ATOM 993 N LEU A 60 6.452 -2.737 -4.553 1.00 75.23 N ATOM 994 CA LEU A 60 6.847 -3.529 -3.365 1.00 53.52 C ATOM 995 C LEU A 60 6.895 -5.039 -3.697 1.00 42.04 C ATOM 996 O LEU A 60 7.787 -5.766 -3.253 1.00 30.15 O ATOM 997 CB LEU A 60 5.832 -3.270 -2.232 1.00 73.33 C ATOM 998 CG LEU A 60 5.840 -1.824 -1.629 1.00 4.01 C ATOM 999 CD1 LEU A 60 4.534 -1.517 -0.866 1.00 41.02 C ATOM 1000 CD2 LEU A 60 7.078 -1.613 -0.721 1.00 55.31 C ATOM 0 H LEU A 60 5.493 -2.391 -4.508 1.00 75.23 H new ATOM 0 HA LEU A 60 7.845 -3.223 -3.050 1.00 53.52 H new ATOM 0 HB2 LEU A 60 4.832 -3.480 -2.610 1.00 73.33 H new ATOM 0 HB3 LEU A 60 6.024 -3.980 -1.428 1.00 73.33 H new ATOM 0 HG LEU A 60 5.903 -1.121 -2.460 1.00 4.01 H new ATOM 0 HD11 LEU A 60 4.578 -0.505 -0.463 1.00 41.02 H new ATOM 0 HD12 LEU A 60 3.687 -1.600 -1.547 1.00 41.02 H new ATOM 0 HD13 LEU A 60 4.414 -2.229 -0.049 1.00 41.02 H new ATOM 0 HD21 LEU A 60 7.062 -0.602 -0.314 1.00 55.31 H new ATOM 0 HD22 LEU A 60 7.057 -2.334 0.096 1.00 55.31 H new ATOM 0 HD23 LEU A 60 7.987 -1.754 -1.306 1.00 55.31 H new ATOM 1012 N MET A 61 5.905 -5.495 -4.478 1.00 33.33 N ATOM 1013 CA MET A 61 5.825 -6.891 -4.961 1.00 52.32 C ATOM 1014 C MET A 61 6.911 -7.178 -6.026 1.00 12.24 C ATOM 1015 O MET A 61 7.346 -8.324 -6.196 1.00 14.14 O ATOM 1016 CB MET A 61 4.416 -7.172 -5.514 1.00 13.53 C ATOM 1017 CG MET A 61 3.285 -6.969 -4.495 1.00 52.23 C ATOM 1018 SD MET A 61 1.678 -7.450 -5.154 1.00 61.12 S ATOM 1019 CE MET A 61 1.907 -9.214 -5.320 1.00 62.33 C ATOM 0 H MET A 61 5.133 -4.909 -4.796 1.00 33.33 H new ATOM 0 HA MET A 61 6.011 -7.561 -4.122 1.00 52.32 H new ATOM 0 HB2 MET A 61 4.238 -6.522 -6.371 1.00 13.53 H new ATOM 0 HB3 MET A 61 4.380 -8.198 -5.880 1.00 13.53 H new ATOM 0 HG2 MET A 61 3.497 -7.552 -3.599 1.00 52.23 H new ATOM 0 HG3 MET A 61 3.253 -5.922 -4.194 1.00 52.23 H new ATOM 0 HE1 MET A 61 0.935 -9.707 -5.334 1.00 62.33 H new ATOM 0 HE2 MET A 61 2.435 -9.426 -6.250 1.00 62.33 H new ATOM 0 HE3 MET A 61 2.491 -9.586 -4.478 1.00 62.33 H new