USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 465 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 65 CYS SG : rot 100:sc= -1.97! USER MOD Set 1.2: A 67 HIS :FLIP no HD1:sc= -0.0279 X(o=-11,f=-11) USER MOD Set 1.3: A 68 CYS SG : rot -34:sc= -0.497 USER MOD Set 1.4: A 81 HIS :FLIP no HD1:sc= -6.79! C(o=-13!,f=-11!) USER MOD Set 1.5: A 86 HIS :FLIP no HD1:sc= -2.2! X(o=-12,f=-11!) USER MOD Set 2.1: A 64 THR OG1 : rot 23:sc= 0.34 USER MOD Set 2.2: A 71 GLN : amide:sc= 0.365 K(o=0.7,f=-0.0056) USER MOD Set 3.1: A 37 CYS SG : rot 143:sc= 1.21 USER MOD Set 3.2: A 40 CYS SG : rot -77:sc= -0.0116 USER MOD Set 3.3: A 54 HIS : no HE2:sc= -1.65 K(o=-0.45,f=-2.3!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.000436 K(o=-0.00044,f=-0.62) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.939 USER MOD Single : A 36 SER OG : rot 180:sc= -0.149 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 46 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.469) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.34) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 172:sc= 0 (180deg=-0.0919) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -0.175 F(o=-0.9,f=-0.18) USER MOD Single : A 70 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.168) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl 177:sc= -0.714 (180deg=-0.731) USER MOD Single : A 79 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0551) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 MET CE :methyl 174:sc= -1.23 (180deg=-1.34) USER MOD Single : A 85 ASN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 262 N SER A 20 -3.643 9.559 -0.171 1.00 0.00 N ATOM 263 CA SER A 20 -4.356 9.373 -1.430 1.00 0.00 C ATOM 264 C SER A 20 -3.786 8.191 -2.207 1.00 0.00 C ATOM 265 O SER A 20 -2.723 7.666 -1.871 1.00 0.00 O ATOM 266 CB SER A 20 -4.273 10.643 -2.279 1.00 0.00 C ATOM 267 OG SER A 20 -5.422 10.785 -3.097 1.00 0.00 O ATOM 0 HA SER A 20 -5.401 9.165 -1.200 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.175 11.513 -1.629 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.380 10.609 -2.903 1.00 0.00 H new ATOM 0 HG SER A 20 -5.346 11.605 -3.629 1.00 0.00 H new ATOM 273 N LEU A 21 -4.500 7.775 -3.247 1.00 0.00 N ATOM 274 CA LEU A 21 -4.068 6.654 -4.074 1.00 0.00 C ATOM 275 C LEU A 21 -2.600 6.799 -4.462 1.00 0.00 C ATOM 276 O LEU A 21 -1.859 5.817 -4.502 1.00 0.00 O ATOM 277 CB LEU A 21 -4.933 6.558 -5.331 1.00 0.00 C ATOM 278 CG LEU A 21 -6.276 5.846 -5.169 1.00 0.00 C ATOM 279 CD1 LEU A 21 -7.135 6.036 -6.410 1.00 0.00 C ATOM 280 CD2 LEU A 21 -6.064 4.366 -4.886 1.00 0.00 C ATOM 0 H LEU A 21 -5.382 8.198 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.183 5.739 -3.492 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.122 7.568 -5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.362 6.042 -6.102 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.799 6.287 -4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.087 5.522 -6.276 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.316 7.099 -6.568 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.619 5.623 -7.277 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.031 3.875 -4.774 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.520 3.911 -5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.489 4.250 -3.967 1.00 0.00 H new ATOM 292 N GLU A 22 -2.187 8.030 -4.747 1.00 0.00 N ATOM 293 CA GLU A 22 -0.807 8.303 -5.131 1.00 0.00 C ATOM 294 C GLU A 22 0.168 7.673 -4.140 1.00 0.00 C ATOM 295 O GLU A 22 0.995 6.841 -4.512 1.00 0.00 O ATOM 296 CB GLU A 22 -0.565 9.811 -5.212 1.00 0.00 C ATOM 297 CG GLU A 22 -1.300 10.485 -6.358 1.00 0.00 C ATOM 298 CD GLU A 22 -1.449 11.980 -6.158 1.00 0.00 C ATOM 299 OE1 GLU A 22 -0.421 12.656 -5.946 1.00 0.00 O ATOM 300 OE2 GLU A 22 -2.595 12.474 -6.213 1.00 0.00 O ATOM 0 H GLU A 22 -2.788 8.854 -4.719 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.636 7.862 -6.113 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.874 10.271 -4.273 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.504 9.994 -5.320 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.763 10.299 -7.288 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.288 10.037 -6.465 1.00 0.00 H new ATOM 307 N GLU A 23 0.064 8.077 -2.878 1.00 0.00 N ATOM 308 CA GLU A 23 0.937 7.553 -1.834 1.00 0.00 C ATOM 309 C GLU A 23 0.926 6.027 -1.830 1.00 0.00 C ATOM 310 O GLU A 23 1.971 5.390 -1.711 1.00 0.00 O ATOM 311 CB GLU A 23 0.506 8.081 -0.464 1.00 0.00 C ATOM 312 CG GLU A 23 1.293 7.489 0.692 1.00 0.00 C ATOM 313 CD GLU A 23 2.653 8.137 0.864 1.00 0.00 C ATOM 314 OE1 GLU A 23 2.712 9.383 0.931 1.00 0.00 O ATOM 315 OE2 GLU A 23 3.659 7.400 0.931 1.00 0.00 O ATOM 0 H GLU A 23 -0.616 8.765 -2.554 1.00 0.00 H new ATOM 0 HA GLU A 23 1.952 7.891 -2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.617 9.165 -0.451 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.553 7.867 -0.319 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.721 7.604 1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.422 6.419 0.528 1.00 0.00 H new ATOM 322 N GLN A 24 -0.264 5.450 -1.960 1.00 0.00 N ATOM 323 CA GLN A 24 -0.412 4.000 -1.969 1.00 0.00 C ATOM 324 C GLN A 24 0.407 3.376 -3.094 1.00 0.00 C ATOM 325 O GLN A 24 1.287 2.551 -2.850 1.00 0.00 O ATOM 326 CB GLN A 24 -1.885 3.617 -2.123 1.00 0.00 C ATOM 327 CG GLN A 24 -2.729 3.939 -0.900 1.00 0.00 C ATOM 328 CD GLN A 24 -4.116 3.331 -0.971 1.00 0.00 C ATOM 329 OE1 GLN A 24 -4.284 2.188 -1.399 1.00 0.00 O ATOM 330 NE2 GLN A 24 -5.118 4.093 -0.550 1.00 0.00 N ATOM 0 H GLN A 24 -1.139 5.964 -2.060 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.041 3.617 -1.018 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.299 4.137 -2.987 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.954 2.549 -2.331 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.222 3.574 -0.007 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.816 5.021 -0.798 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.932 5.034 -0.203 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.074 3.737 -0.573 1.00 0.00 H new ATOM 339 N TRP A 25 0.112 3.776 -4.326 1.00 0.00 N ATOM 340 CA TRP A 25 0.822 3.256 -5.489 1.00 0.00 C ATOM 341 C TRP A 25 2.330 3.400 -5.315 1.00 0.00 C ATOM 342 O TRP A 25 3.097 2.527 -5.722 1.00 0.00 O ATOM 343 CB TRP A 25 0.370 3.985 -6.756 1.00 0.00 C ATOM 344 CG TRP A 25 -1.107 3.902 -6.993 1.00 0.00 C ATOM 345 CD1 TRP A 25 -1.945 2.896 -6.604 1.00 0.00 C ATOM 346 CD2 TRP A 25 -1.920 4.863 -7.676 1.00 0.00 C ATOM 347 NE1 TRP A 25 -3.230 3.174 -7.004 1.00 0.00 N ATOM 348 CE2 TRP A 25 -3.242 4.375 -7.662 1.00 0.00 C ATOM 349 CE3 TRP A 25 -1.662 6.089 -8.295 1.00 0.00 C ATOM 350 CZ2 TRP A 25 -4.298 5.071 -8.245 1.00 0.00 C ATOM 351 CZ3 TRP A 25 -2.711 6.778 -8.873 1.00 0.00 C ATOM 352 CH2 TRP A 25 -4.016 6.268 -8.844 1.00 0.00 C ATOM 0 H TRP A 25 -0.614 4.458 -4.545 1.00 0.00 H new ATOM 0 HA TRP A 25 0.586 2.196 -5.584 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.662 5.033 -6.687 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.893 3.564 -7.615 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -1.642 2.012 -6.062 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -4.043 2.582 -6.838 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.660 6.491 -8.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -5.304 4.679 -8.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.522 7.726 -9.355 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -4.815 6.831 -9.304 1.00 0.00 H new ATOM 363 N TYR A 26 2.749 4.506 -4.709 1.00 0.00 N ATOM 364 CA TYR A 26 4.166 4.764 -4.484 1.00 0.00 C ATOM 365 C TYR A 26 4.803 3.639 -3.674 1.00 0.00 C ATOM 366 O TYR A 26 5.877 3.142 -4.017 1.00 0.00 O ATOM 367 CB TYR A 26 4.354 6.098 -3.760 1.00 0.00 C ATOM 368 CG TYR A 26 5.781 6.361 -3.336 1.00 0.00 C ATOM 369 CD1 TYR A 26 6.769 6.626 -4.277 1.00 0.00 C ATOM 370 CD2 TYR A 26 6.142 6.344 -1.994 1.00 0.00 C ATOM 371 CE1 TYR A 26 8.074 6.866 -3.893 1.00 0.00 C ATOM 372 CE2 TYR A 26 7.444 6.584 -1.602 1.00 0.00 C ATOM 373 CZ TYR A 26 8.407 6.844 -2.555 1.00 0.00 C ATOM 374 OH TYR A 26 9.706 7.083 -2.168 1.00 0.00 O ATOM 0 H TYR A 26 2.127 5.238 -4.365 1.00 0.00 H new ATOM 0 HA TYR A 26 4.659 4.812 -5.455 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.023 6.906 -4.413 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.713 6.117 -2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.512 6.645 -5.326 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.391 6.140 -1.245 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.830 7.070 -4.637 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.707 6.568 -0.555 1.00 0.00 H new ATOM 0 HH TYR A 26 9.771 7.032 -1.192 1.00 0.00 H new ATOM 384 N LEU A 27 4.133 3.241 -2.598 1.00 0.00 N ATOM 385 CA LEU A 27 4.631 2.174 -1.738 1.00 0.00 C ATOM 386 C LEU A 27 5.009 0.945 -2.558 1.00 0.00 C ATOM 387 O LEU A 27 6.155 0.497 -2.531 1.00 0.00 O ATOM 388 CB LEU A 27 3.578 1.800 -0.694 1.00 0.00 C ATOM 389 CG LEU A 27 3.135 2.923 0.245 1.00 0.00 C ATOM 390 CD1 LEU A 27 1.852 2.540 0.967 1.00 0.00 C ATOM 391 CD2 LEU A 27 4.236 3.246 1.245 1.00 0.00 C ATOM 0 H LEU A 27 3.243 3.641 -2.301 1.00 0.00 H new ATOM 0 HA LEU A 27 5.524 2.538 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.699 1.420 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.969 0.981 -0.090 1.00 0.00 H new ATOM 0 HG LEU A 27 2.940 3.814 -0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.552 3.351 1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.064 2.358 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.020 1.636 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.904 4.047 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.462 2.359 1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.131 3.564 0.710 1.00 0.00 H new ATOM 403 N GLU A 28 4.038 0.405 -3.289 1.00 0.00 N ATOM 404 CA GLU A 28 4.271 -0.771 -4.118 1.00 0.00 C ATOM 405 C GLU A 28 5.631 -0.693 -4.805 1.00 0.00 C ATOM 406 O GLU A 28 6.268 -1.715 -5.062 1.00 0.00 O ATOM 407 CB GLU A 28 3.165 -0.910 -5.167 1.00 0.00 C ATOM 408 CG GLU A 28 3.238 -2.203 -5.961 1.00 0.00 C ATOM 409 CD GLU A 28 3.113 -3.434 -5.084 1.00 0.00 C ATOM 410 OE1 GLU A 28 2.493 -3.334 -4.005 1.00 0.00 O ATOM 411 OE2 GLU A 28 3.637 -4.497 -5.478 1.00 0.00 O ATOM 0 H GLU A 28 3.084 0.763 -3.323 1.00 0.00 H new ATOM 0 HA GLU A 28 4.261 -1.648 -3.470 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.196 -0.852 -4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.221 -0.067 -5.856 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.444 -2.212 -6.708 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.184 -2.241 -6.501 1.00 0.00 H new ATOM 418 N ILE A 29 6.070 0.527 -5.098 1.00 0.00 N ATOM 419 CA ILE A 29 7.354 0.739 -5.754 1.00 0.00 C ATOM 420 C ILE A 29 8.503 0.651 -4.755 1.00 0.00 C ATOM 421 O ILE A 29 9.424 -0.149 -4.919 1.00 0.00 O ATOM 422 CB ILE A 29 7.406 2.106 -6.461 1.00 0.00 C ATOM 423 CG1 ILE A 29 6.255 2.232 -7.460 1.00 0.00 C ATOM 424 CG2 ILE A 29 8.745 2.290 -7.161 1.00 0.00 C ATOM 425 CD1 ILE A 29 5.782 3.655 -7.660 1.00 0.00 C ATOM 0 H ILE A 29 5.555 1.383 -4.891 1.00 0.00 H new ATOM 0 HA ILE A 29 7.462 -0.050 -6.498 1.00 0.00 H new ATOM 0 HB ILE A 29 7.299 2.890 -5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.572 1.825 -8.420 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.418 1.624 -7.116 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.766 3.261 -7.656 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.549 2.239 -6.427 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.880 1.502 -7.902 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.965 3.669 -8.381 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.434 4.060 -6.710 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.606 4.263 -8.034 1.00 0.00 H new ATOM 437 N VAL A 30 8.441 1.479 -3.716 1.00 0.00 N ATOM 438 CA VAL A 30 9.474 1.493 -2.688 1.00 0.00 C ATOM 439 C VAL A 30 9.673 0.106 -2.089 1.00 0.00 C ATOM 440 O VAL A 30 10.700 -0.173 -1.470 1.00 0.00 O ATOM 441 CB VAL A 30 9.128 2.483 -1.559 1.00 0.00 C ATOM 442 CG1 VAL A 30 8.556 3.770 -2.133 1.00 0.00 C ATOM 443 CG2 VAL A 30 8.155 1.849 -0.576 1.00 0.00 C ATOM 0 H VAL A 30 7.686 2.148 -3.565 1.00 0.00 H new ATOM 0 HA VAL A 30 10.397 1.812 -3.172 1.00 0.00 H new ATOM 0 HB VAL A 30 10.044 2.730 -1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.318 4.456 -1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.290 4.231 -2.794 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.650 3.546 -2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.921 2.561 0.215 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.239 1.572 -1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.607 0.958 -0.140 1.00 0.00 H new ATOM 453 N ASP A 31 8.685 -0.761 -2.278 1.00 0.00 N ATOM 454 CA ASP A 31 8.752 -2.122 -1.759 1.00 0.00 C ATOM 455 C ASP A 31 9.295 -3.081 -2.813 1.00 0.00 C ATOM 456 O ASP A 31 10.283 -3.778 -2.585 1.00 0.00 O ATOM 457 CB ASP A 31 7.368 -2.583 -1.297 1.00 0.00 C ATOM 458 CG ASP A 31 7.441 -3.579 -0.156 1.00 0.00 C ATOM 459 OD1 ASP A 31 8.471 -4.275 -0.041 1.00 0.00 O ATOM 460 OD2 ASP A 31 6.467 -3.662 0.622 1.00 0.00 O ATOM 0 H ASP A 31 7.828 -0.546 -2.787 1.00 0.00 H new ATOM 0 HA ASP A 31 9.432 -2.126 -0.907 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.786 -1.717 -0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.840 -3.035 -2.137 1.00 0.00 H new ATOM 465 N LYS A 32 8.641 -3.112 -3.970 1.00 0.00 N ATOM 466 CA LYS A 32 9.057 -3.985 -5.061 1.00 0.00 C ATOM 467 C LYS A 32 9.947 -3.235 -6.048 1.00 0.00 C ATOM 468 O LYS A 32 11.023 -3.707 -6.411 1.00 0.00 O ATOM 469 CB LYS A 32 7.833 -4.547 -5.787 1.00 0.00 C ATOM 470 CG LYS A 32 6.728 -5.005 -4.851 1.00 0.00 C ATOM 471 CD LYS A 32 7.142 -6.233 -4.059 1.00 0.00 C ATOM 472 CE LYS A 32 7.794 -5.851 -2.739 1.00 0.00 C ATOM 473 NZ LYS A 32 7.977 -7.031 -1.848 1.00 0.00 N ATOM 0 H LYS A 32 7.820 -2.542 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 32 9.629 -4.809 -4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.437 -3.784 -6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.143 -5.387 -6.408 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.473 -4.197 -4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.831 -5.228 -5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.268 -6.856 -3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.836 -6.831 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.762 -5.389 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.180 -5.106 -2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.424 -6.729 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.051 -7.458 -1.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.584 -7.732 -2.320 1.00 0.00 H new ATOM 487 N GLY A 33 9.490 -2.063 -6.478 1.00 0.00 N ATOM 488 CA GLY A 33 10.257 -1.266 -7.418 1.00 0.00 C ATOM 489 C GLY A 33 9.387 -0.627 -8.482 1.00 0.00 C ATOM 490 O GLY A 33 9.794 0.338 -9.129 1.00 0.00 O ATOM 0 H GLY A 33 8.602 -1.651 -6.192 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.794 -0.487 -6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.007 -1.896 -7.896 1.00 0.00 H new ATOM 494 N SER A 34 8.187 -1.167 -8.666 1.00 0.00 N ATOM 495 CA SER A 34 7.259 -0.647 -9.663 1.00 0.00 C ATOM 496 C SER A 34 5.818 -0.988 -9.295 1.00 0.00 C ATOM 497 O SER A 34 5.525 -2.096 -8.846 1.00 0.00 O ATOM 498 CB SER A 34 7.592 -1.214 -11.045 1.00 0.00 C ATOM 499 OG SER A 34 8.921 -0.895 -11.420 1.00 0.00 O ATOM 0 H SER A 34 7.834 -1.965 -8.137 1.00 0.00 H new ATOM 0 HA SER A 34 7.362 0.438 -9.688 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.462 -2.296 -11.038 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.897 -0.814 -11.783 1.00 0.00 H new ATOM 0 HG SER A 34 9.110 -1.270 -12.306 1.00 0.00 H new ATOM 505 N VAL A 35 4.921 -0.026 -9.489 1.00 0.00 N ATOM 506 CA VAL A 35 3.510 -0.223 -9.179 1.00 0.00 C ATOM 507 C VAL A 35 2.763 -0.813 -10.370 1.00 0.00 C ATOM 508 O VAL A 35 3.194 -0.678 -11.515 1.00 0.00 O ATOM 509 CB VAL A 35 2.836 1.100 -8.768 1.00 0.00 C ATOM 510 CG1 VAL A 35 2.769 2.055 -9.950 1.00 0.00 C ATOM 511 CG2 VAL A 35 1.448 0.837 -8.205 1.00 0.00 C ATOM 0 H VAL A 35 5.147 0.897 -9.859 1.00 0.00 H new ATOM 0 HA VAL A 35 3.464 -0.921 -8.343 1.00 0.00 H new ATOM 0 HB VAL A 35 3.437 1.568 -7.988 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.290 2.984 -9.641 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.778 2.267 -10.304 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.191 1.599 -10.754 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.986 1.782 -7.920 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.835 0.347 -8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.527 0.193 -7.329 1.00 0.00 H new ATOM 521 N SER A 36 1.640 -1.467 -10.092 1.00 0.00 N ATOM 522 CA SER A 36 0.833 -2.081 -11.140 1.00 0.00 C ATOM 523 C SER A 36 -0.394 -1.229 -11.450 1.00 0.00 C ATOM 524 O SER A 36 -0.786 -0.372 -10.658 1.00 0.00 O ATOM 525 CB SER A 36 0.400 -3.487 -10.721 1.00 0.00 C ATOM 526 OG SER A 36 -0.450 -4.070 -11.694 1.00 0.00 O ATOM 0 H SER A 36 1.268 -1.585 -9.150 1.00 0.00 H new ATOM 0 HA SER A 36 1.442 -2.150 -12.041 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.280 -4.115 -10.579 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.117 -3.441 -9.762 1.00 0.00 H new ATOM 0 HG SER A 36 -0.711 -4.969 -11.404 1.00 0.00 H new ATOM 532 N CYS A 37 -0.997 -1.473 -12.609 1.00 0.00 N ATOM 533 CA CYS A 37 -2.180 -0.729 -13.026 1.00 0.00 C ATOM 534 C CYS A 37 -3.383 -1.089 -12.159 1.00 0.00 C ATOM 535 O CYS A 37 -3.902 -2.205 -12.206 1.00 0.00 O ATOM 536 CB CYS A 37 -2.494 -1.013 -14.497 1.00 0.00 C ATOM 537 SG CYS A 37 -3.637 0.183 -15.257 1.00 0.00 S ATOM 0 H CYS A 37 -0.686 -2.180 -13.276 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.972 0.334 -12.904 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.562 -1.018 -15.062 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.922 -2.012 -14.580 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.285 0.396 -16.490 1.00 0.00 H new ATOM 542 N PRO A 38 -3.839 -0.123 -11.349 1.00 0.00 N ATOM 543 CA PRO A 38 -4.986 -0.313 -10.456 1.00 0.00 C ATOM 544 C PRO A 38 -6.301 -0.429 -11.219 1.00 0.00 C ATOM 545 O PRO A 38 -7.363 -0.618 -10.624 1.00 0.00 O ATOM 546 CB PRO A 38 -4.978 0.951 -9.593 1.00 0.00 C ATOM 547 CG PRO A 38 -4.292 1.976 -10.429 1.00 0.00 C ATOM 548 CD PRO A 38 -3.269 1.231 -11.241 1.00 0.00 C ATOM 0 HA PRO A 38 -4.907 -1.237 -9.883 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -5.991 1.262 -9.337 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.448 0.786 -8.655 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.002 2.492 -11.075 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.818 2.735 -9.806 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.125 1.686 -12.221 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.296 1.219 -10.749 1.00 0.00 H new ATOM 556 N THR A 39 -6.225 -0.315 -12.542 1.00 0.00 N ATOM 557 CA THR A 39 -7.409 -0.405 -13.386 1.00 0.00 C ATOM 558 C THR A 39 -7.449 -1.732 -14.136 1.00 0.00 C ATOM 559 O THR A 39 -8.420 -2.484 -14.037 1.00 0.00 O ATOM 560 CB THR A 39 -7.462 0.749 -14.405 1.00 0.00 C ATOM 561 OG1 THR A 39 -7.221 1.996 -13.745 1.00 0.00 O ATOM 562 CG2 THR A 39 -8.813 0.792 -15.104 1.00 0.00 C ATOM 0 H THR A 39 -5.355 -0.160 -13.051 1.00 0.00 H new ATOM 0 HA THR A 39 -8.274 -0.337 -12.726 1.00 0.00 H new ATOM 0 HB THR A 39 -6.688 0.579 -15.154 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.255 2.724 -14.400 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.827 1.615 -15.819 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.981 -0.148 -15.630 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.600 0.940 -14.365 1.00 0.00 H new ATOM 570 N CYS A 40 -6.390 -2.015 -14.886 1.00 0.00 N ATOM 571 CA CYS A 40 -6.303 -3.252 -15.653 1.00 0.00 C ATOM 572 C CYS A 40 -5.484 -4.300 -14.905 1.00 0.00 C ATOM 573 O CYS A 40 -5.653 -5.500 -15.116 1.00 0.00 O ATOM 574 CB CYS A 40 -5.679 -2.984 -17.024 1.00 0.00 C ATOM 575 SG CYS A 40 -3.897 -2.608 -16.968 1.00 0.00 S ATOM 0 H CYS A 40 -5.579 -1.404 -14.979 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.314 -3.637 -15.790 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.836 -3.855 -17.660 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.201 -2.150 -17.492 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.725 -1.381 -16.574 1.00 0.00 H new ATOM 580 N GLN A 41 -4.597 -3.836 -14.030 1.00 0.00 N ATOM 581 CA GLN A 41 -3.752 -4.733 -13.251 1.00 0.00 C ATOM 582 C GLN A 41 -3.044 -5.736 -14.156 1.00 0.00 C ATOM 583 O GLN A 41 -2.888 -6.904 -13.801 1.00 0.00 O ATOM 584 CB GLN A 41 -4.586 -5.472 -12.204 1.00 0.00 C ATOM 585 CG GLN A 41 -5.147 -4.565 -11.121 1.00 0.00 C ATOM 586 CD GLN A 41 -5.814 -5.337 -10.000 1.00 0.00 C ATOM 587 OE1 GLN A 41 -6.506 -6.327 -10.239 1.00 0.00 O ATOM 588 NE2 GLN A 41 -5.609 -4.888 -8.767 1.00 0.00 N ATOM 0 H GLN A 41 -4.445 -2.845 -13.843 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.997 -4.132 -12.745 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.411 -5.982 -12.702 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.970 -6.242 -11.739 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.342 -3.957 -10.709 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.869 -3.880 -11.565 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.028 -4.064 -8.614 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.032 -5.368 -7.973 1.00 0.00 H new ATOM 597 N ALA A 42 -2.618 -5.272 -15.326 1.00 0.00 N ATOM 598 CA ALA A 42 -1.926 -6.129 -16.281 1.00 0.00 C ATOM 599 C ALA A 42 -0.478 -5.687 -16.464 1.00 0.00 C ATOM 600 O ALA A 42 0.424 -6.516 -16.587 1.00 0.00 O ATOM 601 CB ALA A 42 -2.654 -6.126 -17.617 1.00 0.00 C ATOM 0 H ALA A 42 -2.740 -4.308 -15.635 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.922 -7.145 -15.885 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.126 -6.770 -18.320 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.670 -6.496 -17.479 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.688 -5.110 -18.011 1.00 0.00 H new ATOM 607 N VAL A 43 -0.262 -4.376 -16.484 1.00 0.00 N ATOM 608 CA VAL A 43 1.077 -3.824 -16.652 1.00 0.00 C ATOM 609 C VAL A 43 1.335 -2.694 -15.662 1.00 0.00 C ATOM 610 O VAL A 43 0.474 -1.844 -15.436 1.00 0.00 O ATOM 611 CB VAL A 43 1.291 -3.296 -18.083 1.00 0.00 C ATOM 612 CG1 VAL A 43 1.154 -4.424 -19.095 1.00 0.00 C ATOM 613 CG2 VAL A 43 0.310 -2.174 -18.388 1.00 0.00 C ATOM 0 H VAL A 43 -0.997 -3.676 -16.386 1.00 0.00 H new ATOM 0 HA VAL A 43 1.779 -4.636 -16.463 1.00 0.00 H new ATOM 0 HB VAL A 43 2.302 -2.895 -18.156 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.308 -4.032 -20.100 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.899 -5.192 -18.887 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.156 -4.857 -19.024 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.475 -1.812 -19.403 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.710 -2.548 -18.297 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.461 -1.357 -17.683 1.00 0.00 H new ATOM 623 N GLY A 44 2.527 -2.691 -15.072 1.00 0.00 N ATOM 624 CA GLY A 44 2.877 -1.660 -14.112 1.00 0.00 C ATOM 625 C GLY A 44 3.944 -0.719 -14.635 1.00 0.00 C ATOM 626 O GLY A 44 4.502 -0.939 -15.711 1.00 0.00 O ATOM 0 H GLY A 44 3.256 -3.384 -15.242 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.985 -1.087 -13.857 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.229 -2.128 -13.193 1.00 0.00 H new ATOM 630 N ARG A 45 4.229 0.332 -13.874 1.00 0.00 N ATOM 631 CA ARG A 45 5.235 1.311 -14.268 1.00 0.00 C ATOM 632 C ARG A 45 6.266 1.507 -13.161 1.00 0.00 C ATOM 633 O ARG A 45 5.997 1.234 -11.991 1.00 0.00 O ATOM 634 CB ARG A 45 4.571 2.648 -14.605 1.00 0.00 C ATOM 635 CG ARG A 45 3.596 2.569 -15.768 1.00 0.00 C ATOM 636 CD ARG A 45 4.294 2.151 -17.053 1.00 0.00 C ATOM 637 NE ARG A 45 5.369 3.071 -17.415 1.00 0.00 N ATOM 638 CZ ARG A 45 5.832 3.209 -18.653 1.00 0.00 C ATOM 639 NH1 ARG A 45 5.316 2.491 -19.641 1.00 0.00 N ATOM 640 NH2 ARG A 45 6.812 4.068 -18.904 1.00 0.00 N ATOM 0 H ARG A 45 3.777 0.528 -12.981 1.00 0.00 H new ATOM 0 HA ARG A 45 5.746 0.934 -15.154 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.043 3.014 -13.724 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.345 3.379 -14.840 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.805 1.856 -15.534 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.119 3.539 -15.911 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.701 1.147 -16.935 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.566 2.107 -17.863 1.00 0.00 H new ATOM 0 HE ARG A 45 5.787 3.638 -16.678 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.562 1.831 -19.452 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.673 2.599 -20.590 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.210 4.623 -18.146 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.167 4.173 -19.854 1.00 0.00 H new ATOM 654 N LYS A 46 7.448 1.982 -13.538 1.00 0.00 N ATOM 655 CA LYS A 46 8.521 2.216 -12.578 1.00 0.00 C ATOM 656 C LYS A 46 8.083 3.206 -11.503 1.00 0.00 C ATOM 657 O LYS A 46 8.284 2.972 -10.311 1.00 0.00 O ATOM 658 CB LYS A 46 9.767 2.743 -13.294 1.00 0.00 C ATOM 659 CG LYS A 46 10.687 1.646 -13.800 1.00 0.00 C ATOM 660 CD LYS A 46 12.120 2.135 -13.929 1.00 0.00 C ATOM 661 CE LYS A 46 12.342 2.867 -15.243 1.00 0.00 C ATOM 662 NZ LYS A 46 11.941 4.299 -15.156 1.00 0.00 N ATOM 0 H LYS A 46 7.688 2.213 -14.502 1.00 0.00 H new ATOM 0 HA LYS A 46 8.759 1.267 -12.098 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.457 3.363 -14.135 1.00 0.00 H new ATOM 0 HB3 LYS A 46 10.323 3.386 -12.612 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.652 0.797 -13.118 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.334 1.292 -14.768 1.00 0.00 H new ATOM 0 HD2 LYS A 46 12.355 2.799 -13.097 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.802 1.287 -13.864 1.00 0.00 H new ATOM 0 HE2 LYS A 46 13.394 2.801 -15.522 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.771 2.378 -16.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.467 4.850 -15.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.921 4.385 -15.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.155 4.662 -14.205 1.00 0.00 H new ATOM 676 N THR A 47 7.481 4.311 -11.932 1.00 0.00 N ATOM 677 CA THR A 47 7.014 5.335 -11.006 1.00 0.00 C ATOM 678 C THR A 47 5.552 5.682 -11.261 1.00 0.00 C ATOM 679 O THR A 47 4.918 5.120 -12.155 1.00 0.00 O ATOM 680 CB THR A 47 7.860 6.618 -11.114 1.00 0.00 C ATOM 681 OG1 THR A 47 8.332 6.782 -12.456 1.00 0.00 O ATOM 682 CG2 THR A 47 9.043 6.567 -10.158 1.00 0.00 C ATOM 0 H THR A 47 7.306 4.519 -12.915 1.00 0.00 H new ATOM 0 HA THR A 47 7.117 4.923 -10.002 1.00 0.00 H new ATOM 0 HB THR A 47 7.231 7.466 -10.845 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.867 7.601 -12.517 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.626 7.483 -10.252 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.680 6.471 -9.135 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.671 5.710 -10.402 1.00 0.00 H new ATOM 690 N ILE A 48 5.022 6.611 -10.472 1.00 0.00 N ATOM 691 CA ILE A 48 3.635 7.033 -10.615 1.00 0.00 C ATOM 692 C ILE A 48 3.401 7.705 -11.964 1.00 0.00 C ATOM 693 O ILE A 48 2.533 7.292 -12.732 1.00 0.00 O ATOM 694 CB ILE A 48 3.223 8.003 -9.492 1.00 0.00 C ATOM 695 CG1 ILE A 48 3.550 7.402 -8.124 1.00 0.00 C ATOM 696 CG2 ILE A 48 1.741 8.331 -9.593 1.00 0.00 C ATOM 697 CD1 ILE A 48 2.500 6.434 -7.623 1.00 0.00 C ATOM 0 H ILE A 48 5.533 7.085 -9.727 1.00 0.00 H new ATOM 0 HA ILE A 48 3.023 6.133 -10.549 1.00 0.00 H new ATOM 0 HB ILE A 48 3.788 8.928 -9.605 1.00 0.00 H new ATOM 0 HG12 ILE A 48 4.509 6.887 -8.182 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.664 8.208 -7.400 1.00 0.00 H new ATOM 0 HG21 ILE A 48 1.465 9.017 -8.793 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.536 8.797 -10.557 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.158 7.414 -9.502 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.797 6.047 -6.648 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.544 6.949 -7.532 1.00 0.00 H new ATOM 0 HD13 ILE A 48 2.402 5.608 -8.327 1.00 0.00 H new ATOM 709 N GLU A 49 4.183 8.743 -12.245 1.00 0.00 N ATOM 710 CA GLU A 49 4.061 9.472 -13.502 1.00 0.00 C ATOM 711 C GLU A 49 3.728 8.524 -14.651 1.00 0.00 C ATOM 712 O GLU A 49 2.786 8.754 -15.407 1.00 0.00 O ATOM 713 CB GLU A 49 5.357 10.226 -13.808 1.00 0.00 C ATOM 714 CG GLU A 49 5.485 11.543 -13.062 1.00 0.00 C ATOM 715 CD GLU A 49 6.521 12.464 -13.678 1.00 0.00 C ATOM 716 OE1 GLU A 49 6.254 13.014 -14.766 1.00 0.00 O ATOM 717 OE2 GLU A 49 7.598 12.634 -13.070 1.00 0.00 O ATOM 0 H GLU A 49 4.907 9.097 -11.620 1.00 0.00 H new ATOM 0 HA GLU A 49 3.247 10.190 -13.398 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.206 9.591 -13.555 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.411 10.418 -14.880 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.518 12.046 -13.051 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.752 11.344 -12.024 1.00 0.00 H new ATOM 724 N GLY A 50 4.510 7.455 -14.774 1.00 0.00 N ATOM 725 CA GLY A 50 4.284 6.489 -15.833 1.00 0.00 C ATOM 726 C GLY A 50 2.892 5.890 -15.783 1.00 0.00 C ATOM 727 O GLY A 50 2.174 5.885 -16.783 1.00 0.00 O ATOM 0 H GLY A 50 5.295 7.241 -14.159 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.434 6.971 -16.799 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.023 5.691 -15.757 1.00 0.00 H new ATOM 731 N LEU A 51 2.510 5.381 -14.616 1.00 0.00 N ATOM 732 CA LEU A 51 1.195 4.775 -14.440 1.00 0.00 C ATOM 733 C LEU A 51 0.089 5.747 -14.837 1.00 0.00 C ATOM 734 O LEU A 51 -0.737 5.446 -15.698 1.00 0.00 O ATOM 735 CB LEU A 51 1.006 4.335 -12.987 1.00 0.00 C ATOM 736 CG LEU A 51 -0.437 4.100 -12.540 1.00 0.00 C ATOM 737 CD1 LEU A 51 -0.940 2.756 -13.042 1.00 0.00 C ATOM 738 CD2 LEU A 51 -0.545 4.180 -11.024 1.00 0.00 C ATOM 0 H LEU A 51 3.092 5.376 -13.778 1.00 0.00 H new ATOM 0 HA LEU A 51 1.135 3.902 -15.089 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.568 3.414 -12.831 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.448 5.092 -12.339 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.062 4.882 -12.971 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.969 2.607 -12.714 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.900 2.736 -14.131 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.312 1.960 -12.642 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.579 4.010 -10.723 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.093 3.420 -10.573 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.227 5.167 -10.688 1.00 0.00 H new ATOM 750 N LYS A 52 0.081 6.916 -14.205 1.00 0.00 N ATOM 751 CA LYS A 52 -0.920 7.935 -14.494 1.00 0.00 C ATOM 752 C LYS A 52 -1.151 8.061 -15.997 1.00 0.00 C ATOM 753 O LYS A 52 -2.277 7.921 -16.476 1.00 0.00 O ATOM 754 CB LYS A 52 -0.484 9.285 -13.920 1.00 0.00 C ATOM 755 CG LYS A 52 -0.722 9.416 -12.426 1.00 0.00 C ATOM 756 CD LYS A 52 -0.867 10.870 -12.010 1.00 0.00 C ATOM 757 CE LYS A 52 -0.774 11.030 -10.500 1.00 0.00 C ATOM 758 NZ LYS A 52 -2.068 10.724 -9.829 1.00 0.00 N ATOM 0 H LYS A 52 0.757 7.181 -13.489 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.856 7.632 -14.024 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.576 9.432 -14.125 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.021 10.080 -14.436 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.622 8.866 -12.150 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.107 8.962 -11.883 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.090 11.466 -12.489 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.825 11.256 -12.359 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.001 10.370 -10.112 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.473 12.050 -10.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.052 11.096 -8.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.846 11.167 -10.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.210 9.694 -9.802 1.00 0.00 H new ATOM 772 N LYS A 53 -0.079 8.324 -16.736 1.00 0.00 N ATOM 773 CA LYS A 53 -0.163 8.465 -18.184 1.00 0.00 C ATOM 774 C LYS A 53 -0.651 7.172 -18.830 1.00 0.00 C ATOM 775 O LYS A 53 -1.348 7.197 -19.845 1.00 0.00 O ATOM 776 CB LYS A 53 1.201 8.852 -18.760 1.00 0.00 C ATOM 777 CG LYS A 53 1.250 8.826 -20.278 1.00 0.00 C ATOM 778 CD LYS A 53 1.688 7.468 -20.799 1.00 0.00 C ATOM 779 CE LYS A 53 1.523 7.370 -22.308 1.00 0.00 C ATOM 780 NZ LYS A 53 2.700 7.924 -23.032 1.00 0.00 N ATOM 0 H LYS A 53 0.860 8.444 -16.355 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.881 9.254 -18.405 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.462 9.852 -18.414 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.957 8.172 -18.369 1.00 0.00 H new ATOM 0 HG2 LYS A 53 0.266 9.070 -20.679 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.939 9.592 -20.634 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.731 7.295 -20.534 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.102 6.686 -20.316 1.00 0.00 H new ATOM 0 HE2 LYS A 53 1.381 6.327 -22.591 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.624 7.908 -22.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 2.549 7.839 -24.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.821 8.926 -22.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 3.554 7.395 -22.763 1.00 0.00 H new ATOM 794 N HIS A 54 -0.281 6.042 -18.234 1.00 0.00 N ATOM 795 CA HIS A 54 -0.683 4.739 -18.750 1.00 0.00 C ATOM 796 C HIS A 54 -2.193 4.550 -18.634 1.00 0.00 C ATOM 797 O HIS A 54 -2.868 4.249 -19.617 1.00 0.00 O ATOM 798 CB HIS A 54 0.041 3.623 -17.997 1.00 0.00 C ATOM 799 CG HIS A 54 -0.517 2.259 -18.265 1.00 0.00 C ATOM 800 ND1 HIS A 54 -0.722 1.766 -19.536 1.00 0.00 N ATOM 801 CD2 HIS A 54 -0.912 1.282 -17.415 1.00 0.00 C ATOM 802 CE1 HIS A 54 -1.221 0.545 -19.457 1.00 0.00 C ATOM 803 NE2 HIS A 54 -1.345 0.228 -18.181 1.00 0.00 N ATOM 0 H HIS A 54 0.296 6.003 -17.394 1.00 0.00 H new ATOM 0 HA HIS A 54 -0.409 4.694 -19.804 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.096 3.635 -18.272 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -0.012 3.824 -16.927 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -0.520 2.266 -20.402 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.891 1.324 -16.336 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.483 -0.086 -20.293 1.00 0.00 H new ATOM 811 N MET A 55 -2.715 4.729 -17.424 1.00 0.00 N ATOM 812 CA MET A 55 -4.145 4.579 -17.180 1.00 0.00 C ATOM 813 C MET A 55 -4.938 5.651 -17.919 1.00 0.00 C ATOM 814 O MET A 55 -6.110 5.457 -18.241 1.00 0.00 O ATOM 815 CB MET A 55 -4.438 4.653 -15.680 1.00 0.00 C ATOM 816 CG MET A 55 -4.207 6.032 -15.084 1.00 0.00 C ATOM 817 SD MET A 55 -5.217 6.335 -13.622 1.00 0.00 S ATOM 818 CE MET A 55 -4.667 5.010 -12.549 1.00 0.00 C ATOM 0 H MET A 55 -2.170 4.978 -16.599 1.00 0.00 H new ATOM 0 HA MET A 55 -4.452 3.603 -17.555 1.00 0.00 H new ATOM 0 HB2 MET A 55 -5.473 4.359 -15.505 1.00 0.00 H new ATOM 0 HB3 MET A 55 -3.809 3.931 -15.159 1.00 0.00 H new ATOM 0 HG2 MET A 55 -3.154 6.139 -14.822 1.00 0.00 H new ATOM 0 HG3 MET A 55 -4.427 6.790 -15.836 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.094 5.145 -11.555 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.992 4.053 -12.957 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.579 5.024 -12.481 1.00 0.00 H new ATOM 828 N GLU A 56 -4.292 6.782 -18.185 1.00 0.00 N ATOM 829 CA GLU A 56 -4.939 7.885 -18.886 1.00 0.00 C ATOM 830 C GLU A 56 -5.561 7.408 -20.195 1.00 0.00 C ATOM 831 O GLU A 56 -6.622 7.880 -20.599 1.00 0.00 O ATOM 832 CB GLU A 56 -3.933 9.003 -19.164 1.00 0.00 C ATOM 833 CG GLU A 56 -3.883 10.062 -18.076 1.00 0.00 C ATOM 834 CD GLU A 56 -3.150 11.315 -18.514 1.00 0.00 C ATOM 835 OE1 GLU A 56 -3.740 12.113 -19.271 1.00 0.00 O ATOM 836 OE2 GLU A 56 -1.986 11.497 -18.100 1.00 0.00 O ATOM 0 H GLU A 56 -3.321 6.958 -17.926 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.733 8.272 -18.247 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.941 8.567 -19.280 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.185 9.479 -20.112 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.899 10.324 -17.783 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.393 9.649 -17.194 1.00 0.00 H new ATOM 958 N THR A 64 -15.760 -5.409 -11.414 1.00 0.00 N ATOM 959 CA THR A 64 -15.269 -6.608 -10.746 1.00 0.00 C ATOM 960 C THR A 64 -16.342 -7.215 -9.850 1.00 0.00 C ATOM 961 O THR A 64 -16.770 -6.602 -8.872 1.00 0.00 O ATOM 962 CB THR A 64 -14.019 -6.307 -9.899 1.00 0.00 C ATOM 963 OG1 THR A 64 -13.084 -5.536 -10.662 1.00 0.00 O ATOM 964 CG2 THR A 64 -13.359 -7.596 -9.431 1.00 0.00 C ATOM 0 HA THR A 64 -15.006 -7.321 -11.528 1.00 0.00 H new ATOM 0 HB THR A 64 -14.329 -5.737 -9.023 1.00 0.00 H new ATOM 0 HG1 THR A 64 -13.556 -5.069 -11.383 1.00 0.00 H new ATOM 0 HG21 THR A 64 -12.478 -7.358 -8.835 1.00 0.00 H new ATOM 0 HG22 THR A 64 -14.064 -8.167 -8.826 1.00 0.00 H new ATOM 0 HG23 THR A 64 -13.062 -8.188 -10.297 1.00 0.00 H new ATOM 972 N CYS A 65 -16.773 -8.426 -10.188 1.00 0.00 N ATOM 973 CA CYS A 65 -17.796 -9.118 -9.414 1.00 0.00 C ATOM 974 C CYS A 65 -17.505 -9.023 -7.919 1.00 0.00 C ATOM 975 O CYS A 65 -16.378 -8.740 -7.512 1.00 0.00 O ATOM 976 CB CYS A 65 -17.879 -10.587 -9.836 1.00 0.00 C ATOM 977 SG CYS A 65 -18.551 -11.692 -8.554 1.00 0.00 S ATOM 0 H CYS A 65 -16.429 -8.948 -10.994 1.00 0.00 H new ATOM 0 HA CYS A 65 -18.753 -8.635 -9.611 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -18.501 -10.663 -10.728 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -16.882 -10.932 -10.112 1.00 0.00 H new ATOM 0 HG CYS A 65 -19.804 -11.935 -8.803 1.00 0.00 H new ATOM 982 N HIS A 66 -18.530 -9.260 -7.106 1.00 0.00 N ATOM 983 CA HIS A 66 -18.384 -9.202 -5.656 1.00 0.00 C ATOM 984 C HIS A 66 -18.272 -10.604 -5.065 1.00 0.00 C ATOM 985 O HIS A 66 -17.485 -10.841 -4.147 1.00 0.00 O ATOM 986 CB HIS A 66 -19.570 -8.466 -5.032 1.00 0.00 C ATOM 987 CG HIS A 66 -19.771 -8.775 -3.581 1.00 0.00 C ATOM 988 ND1 HIS A 66 -18.877 -8.910 -2.573 1.00 0.00 N flip ATOM 989 CD2 HIS A 66 -21.013 -8.985 -3.021 1.00 0.00 C flip ATOM 990 CE1 HIS A 66 -19.589 -9.196 -1.434 1.00 0.00 C flip ATOM 991 NE2 HIS A 66 -20.875 -9.235 -1.731 1.00 0.00 N flip ATOM 0 H HIS A 66 -19.470 -9.494 -7.427 1.00 0.00 H new ATOM 0 HA HIS A 66 -17.468 -8.657 -5.429 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -19.423 -7.392 -5.149 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -20.476 -8.725 -5.579 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -21.952 -8.951 -3.553 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -19.166 -9.362 -0.454 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -21.633 -9.426 -1.076 1.00 0.00 H new ATOM 999 N HIS A 67 -19.065 -11.530 -5.595 1.00 0.00 N ATOM 1000 CA HIS A 67 -19.055 -12.909 -5.119 1.00 0.00 C ATOM 1001 C HIS A 67 -17.636 -13.470 -5.110 1.00 0.00 C ATOM 1002 O HIS A 67 -17.058 -13.709 -4.049 1.00 0.00 O ATOM 1003 CB HIS A 67 -19.955 -13.779 -5.996 1.00 0.00 C ATOM 1004 CG HIS A 67 -21.377 -13.313 -6.044 1.00 0.00 C ATOM 1005 ND1 HIS A 67 -22.035 -12.569 -6.963 1.00 0.00 N flip ATOM 1006 CD2 HIS A 67 -22.299 -13.606 -5.061 1.00 0.00 C flip ATOM 1007 CE1 HIS A 67 -23.328 -12.428 -6.524 1.00 0.00 C flip ATOM 1008 NE2 HIS A 67 -23.462 -13.063 -5.374 1.00 0.00 N flip ATOM 0 H HIS A 67 -19.722 -11.351 -6.354 1.00 0.00 H new ATOM 0 HA HIS A 67 -19.437 -12.919 -4.098 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -19.553 -13.797 -7.009 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -19.930 -14.803 -5.625 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -22.101 -14.189 -4.173 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -24.109 -11.886 -7.036 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -24.317 -13.124 -4.822 1.00 0.00 H new ATOM 1016 N CYS A 68 -17.080 -13.679 -6.299 1.00 0.00 N ATOM 1017 CA CYS A 68 -15.730 -14.213 -6.429 1.00 0.00 C ATOM 1018 C CYS A 68 -14.717 -13.089 -6.623 1.00 0.00 C ATOM 1019 O CYS A 68 -13.676 -13.058 -5.968 1.00 0.00 O ATOM 1020 CB CYS A 68 -15.657 -15.190 -7.605 1.00 0.00 C ATOM 1021 SG CYS A 68 -16.006 -14.431 -9.224 1.00 0.00 S ATOM 0 H CYS A 68 -17.544 -13.486 -7.187 1.00 0.00 H new ATOM 0 HA CYS A 68 -15.485 -14.744 -5.509 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -14.663 -15.636 -7.632 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -16.366 -16.000 -7.435 1.00 0.00 H new ATOM 0 HG CYS A 68 -16.893 -13.491 -9.081 1.00 0.00 H new ATOM 1026 N GLY A 69 -15.030 -12.167 -7.529 1.00 0.00 N ATOM 1027 CA GLY A 69 -14.137 -11.054 -7.793 1.00 0.00 C ATOM 1028 C GLY A 69 -13.458 -11.163 -9.144 1.00 0.00 C ATOM 1029 O GLY A 69 -12.279 -10.838 -9.283 1.00 0.00 O ATOM 0 H GLY A 69 -15.886 -12.171 -8.084 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -14.700 -10.122 -7.747 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -13.379 -11.007 -7.011 1.00 0.00 H new ATOM 1033 N LYS A 70 -14.203 -11.624 -10.143 1.00 0.00 N ATOM 1034 CA LYS A 70 -13.666 -11.777 -11.490 1.00 0.00 C ATOM 1035 C LYS A 70 -13.614 -10.433 -12.210 1.00 0.00 C ATOM 1036 O LYS A 70 -14.397 -9.531 -11.916 1.00 0.00 O ATOM 1037 CB LYS A 70 -14.518 -12.764 -12.291 1.00 0.00 C ATOM 1038 CG LYS A 70 -13.787 -13.380 -13.471 1.00 0.00 C ATOM 1039 CD LYS A 70 -14.756 -13.861 -14.539 1.00 0.00 C ATOM 1040 CE LYS A 70 -14.082 -14.813 -15.515 1.00 0.00 C ATOM 1041 NZ LYS A 70 -15.067 -15.464 -16.424 1.00 0.00 N ATOM 0 H LYS A 70 -15.181 -11.898 -10.045 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.651 -12.165 -11.408 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -14.856 -13.560 -11.628 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -15.409 -12.251 -12.654 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.105 -12.646 -13.901 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.179 -14.217 -13.127 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -15.601 -14.361 -14.066 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -15.155 -13.004 -15.082 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -13.347 -14.267 -16.107 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -13.539 -15.578 -14.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.656 -16.336 -16.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -15.930 -15.697 -15.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -15.304 -14.815 -17.201 1.00 0.00 H new ATOM 1055 N GLN A 71 -12.686 -10.309 -13.154 1.00 0.00 N ATOM 1056 CA GLN A 71 -12.533 -9.075 -13.916 1.00 0.00 C ATOM 1057 C GLN A 71 -12.651 -9.342 -15.413 1.00 0.00 C ATOM 1058 O GLN A 71 -11.784 -9.981 -16.011 1.00 0.00 O ATOM 1059 CB GLN A 71 -11.184 -8.424 -13.606 1.00 0.00 C ATOM 1060 CG GLN A 71 -11.212 -7.519 -12.385 1.00 0.00 C ATOM 1061 CD GLN A 71 -10.230 -6.368 -12.490 1.00 0.00 C ATOM 1062 OE1 GLN A 71 -9.038 -6.573 -12.722 1.00 0.00 O ATOM 1063 NE2 GLN A 71 -10.726 -5.149 -12.319 1.00 0.00 N ATOM 0 H GLN A 71 -12.030 -11.047 -13.409 1.00 0.00 H new ATOM 0 HA GLN A 71 -13.332 -8.394 -13.623 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -10.440 -9.205 -13.452 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -10.863 -7.844 -14.471 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -12.219 -7.122 -12.254 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.983 -8.107 -11.496 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -11.720 -5.025 -12.129 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -10.113 -4.336 -12.378 1.00 0.00 H new ATOM 1072 N LEU A 72 -13.728 -8.848 -16.014 1.00 0.00 N ATOM 1073 CA LEU A 72 -13.960 -9.033 -17.442 1.00 0.00 C ATOM 1074 C LEU A 72 -14.013 -7.690 -18.164 1.00 0.00 C ATOM 1075 O LEU A 72 -13.961 -6.634 -17.534 1.00 0.00 O ATOM 1076 CB LEU A 72 -15.263 -9.800 -17.672 1.00 0.00 C ATOM 1077 CG LEU A 72 -15.182 -11.320 -17.525 1.00 0.00 C ATOM 1078 CD1 LEU A 72 -16.564 -11.943 -17.655 1.00 0.00 C ATOM 1079 CD2 LEU A 72 -14.231 -11.906 -18.558 1.00 0.00 C ATOM 0 H LEU A 72 -14.454 -8.316 -15.534 1.00 0.00 H new ATOM 0 HA LEU A 72 -13.129 -9.610 -17.848 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -16.010 -9.427 -16.971 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -15.624 -9.571 -18.675 1.00 0.00 H new ATOM 0 HG LEU A 72 -14.794 -11.550 -16.533 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -16.487 -13.025 -17.548 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -17.216 -11.547 -16.877 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -16.980 -11.704 -18.634 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -14.186 -12.988 -18.438 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -14.589 -11.666 -19.559 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -13.236 -11.484 -18.417 1.00 0.00 H new ATOM 1091 N ARG A 73 -14.118 -7.740 -19.487 1.00 0.00 N ATOM 1092 CA ARG A 73 -14.180 -6.527 -20.295 1.00 0.00 C ATOM 1093 C ARG A 73 -15.624 -6.076 -20.489 1.00 0.00 C ATOM 1094 O ARG A 73 -16.003 -4.978 -20.082 1.00 0.00 O ATOM 1095 CB ARG A 73 -13.519 -6.760 -21.654 1.00 0.00 C ATOM 1096 CG ARG A 73 -13.665 -5.589 -22.612 1.00 0.00 C ATOM 1097 CD ARG A 73 -12.623 -4.515 -22.342 1.00 0.00 C ATOM 1098 NE ARG A 73 -12.938 -3.733 -21.149 1.00 0.00 N ATOM 1099 CZ ARG A 73 -12.033 -3.048 -20.459 1.00 0.00 C ATOM 1100 NH1 ARG A 73 -10.764 -3.047 -20.842 1.00 0.00 N ATOM 1101 NH2 ARG A 73 -12.398 -2.361 -19.384 1.00 0.00 N ATOM 0 H ARG A 73 -14.162 -8.607 -20.023 1.00 0.00 H new ATOM 0 HA ARG A 73 -13.641 -5.741 -19.767 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -12.459 -6.964 -21.503 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.953 -7.649 -22.112 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -13.567 -5.943 -23.638 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -14.663 -5.161 -22.516 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -11.645 -4.981 -22.222 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -12.556 -3.851 -23.203 1.00 0.00 H new ATOM 0 HE ARG A 73 -13.906 -3.712 -20.828 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -10.480 -3.573 -21.669 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -10.071 -2.520 -20.310 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -13.374 -2.359 -19.087 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -11.703 -1.835 -18.854 1.00 0.00 H new ATOM 1115 N SER A 74 -16.426 -6.931 -21.116 1.00 0.00 N ATOM 1116 CA SER A 74 -17.828 -6.619 -21.369 1.00 0.00 C ATOM 1117 C SER A 74 -18.684 -6.936 -20.147 1.00 0.00 C ATOM 1118 O SER A 74 -18.894 -8.101 -19.806 1.00 0.00 O ATOM 1119 CB SER A 74 -18.337 -7.404 -22.579 1.00 0.00 C ATOM 1120 OG SER A 74 -17.723 -6.953 -23.775 1.00 0.00 O ATOM 0 H SER A 74 -16.129 -7.845 -21.458 1.00 0.00 H new ATOM 0 HA SER A 74 -17.905 -5.552 -21.578 1.00 0.00 H new ATOM 0 HB2 SER A 74 -18.133 -8.466 -22.440 1.00 0.00 H new ATOM 0 HB3 SER A 74 -19.419 -7.295 -22.658 1.00 0.00 H new ATOM 0 HG SER A 74 -18.064 -7.472 -24.533 1.00 0.00 H new ATOM 1126 N LEU A 75 -19.177 -5.891 -19.490 1.00 0.00 N ATOM 1127 CA LEU A 75 -20.011 -6.056 -18.305 1.00 0.00 C ATOM 1128 C LEU A 75 -20.993 -7.208 -18.487 1.00 0.00 C ATOM 1129 O LEU A 75 -21.189 -8.018 -17.581 1.00 0.00 O ATOM 1130 CB LEU A 75 -20.773 -4.762 -18.010 1.00 0.00 C ATOM 1131 CG LEU A 75 -21.574 -4.738 -16.708 1.00 0.00 C ATOM 1132 CD1 LEU A 75 -20.702 -4.270 -15.553 1.00 0.00 C ATOM 1133 CD2 LEU A 75 -22.797 -3.844 -16.851 1.00 0.00 C ATOM 0 H LEU A 75 -19.013 -4.921 -19.758 1.00 0.00 H new ATOM 0 HA LEU A 75 -19.360 -6.288 -17.462 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -20.058 -3.940 -17.989 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -21.456 -4.569 -18.837 1.00 0.00 H new ATOM 0 HG LEU A 75 -21.912 -5.752 -16.493 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -21.289 -4.259 -14.635 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -19.858 -4.949 -15.436 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -20.333 -3.265 -15.759 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -23.355 -3.839 -15.915 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -22.480 -2.829 -17.090 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -23.433 -4.223 -17.651 1.00 0.00 H new ATOM 1145 N ALA A 76 -21.607 -7.276 -19.664 1.00 0.00 N ATOM 1146 CA ALA A 76 -22.566 -8.331 -19.965 1.00 0.00 C ATOM 1147 C ALA A 76 -21.988 -9.706 -19.645 1.00 0.00 C ATOM 1148 O ALA A 76 -22.439 -10.379 -18.720 1.00 0.00 O ATOM 1149 CB ALA A 76 -22.986 -8.261 -21.426 1.00 0.00 C ATOM 0 H ALA A 76 -21.457 -6.613 -20.424 1.00 0.00 H new ATOM 0 HA ALA A 76 -23.444 -8.179 -19.338 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -23.703 -9.055 -21.637 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -23.447 -7.294 -21.626 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -22.110 -8.384 -22.063 1.00 0.00 H new ATOM 1155 N GLY A 77 -20.987 -10.117 -20.417 1.00 0.00 N ATOM 1156 CA GLY A 77 -20.365 -11.410 -20.200 1.00 0.00 C ATOM 1157 C GLY A 77 -20.167 -11.718 -18.729 1.00 0.00 C ATOM 1158 O GLY A 77 -20.364 -12.852 -18.294 1.00 0.00 O ATOM 0 H GLY A 77 -20.596 -9.577 -21.189 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -20.982 -12.187 -20.651 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -19.400 -11.435 -20.707 1.00 0.00 H new ATOM 1162 N MET A 78 -19.775 -10.706 -17.961 1.00 0.00 N ATOM 1163 CA MET A 78 -19.551 -10.875 -16.530 1.00 0.00 C ATOM 1164 C MET A 78 -20.865 -11.132 -15.800 1.00 0.00 C ATOM 1165 O MET A 78 -21.065 -12.196 -15.215 1.00 0.00 O ATOM 1166 CB MET A 78 -18.864 -9.637 -15.950 1.00 0.00 C ATOM 1167 CG MET A 78 -18.958 -9.544 -14.436 1.00 0.00 C ATOM 1168 SD MET A 78 -18.414 -7.945 -13.804 1.00 0.00 S ATOM 1169 CE MET A 78 -16.638 -8.177 -13.781 1.00 0.00 C ATOM 0 H MET A 78 -19.606 -9.761 -18.306 1.00 0.00 H new ATOM 0 HA MET A 78 -18.903 -11.740 -16.389 1.00 0.00 H new ATOM 0 HB2 MET A 78 -17.814 -9.645 -16.241 1.00 0.00 H new ATOM 0 HB3 MET A 78 -19.310 -8.745 -16.389 1.00 0.00 H new ATOM 0 HG2 MET A 78 -19.989 -9.721 -14.128 1.00 0.00 H new ATOM 0 HG3 MET A 78 -18.352 -10.332 -13.989 1.00 0.00 H new ATOM 0 HE1 MET A 78 -16.154 -7.253 -13.463 1.00 0.00 H new ATOM 0 HE2 MET A 78 -16.385 -8.977 -13.086 1.00 0.00 H new ATOM 0 HE3 MET A 78 -16.293 -8.442 -14.780 1.00 0.00 H new ATOM 1179 N LYS A 79 -21.759 -10.149 -15.837 1.00 0.00 N ATOM 1180 CA LYS A 79 -23.055 -10.267 -15.180 1.00 0.00 C ATOM 1181 C LYS A 79 -23.642 -11.661 -15.382 1.00 0.00 C ATOM 1182 O LYS A 79 -24.467 -12.118 -14.591 1.00 0.00 O ATOM 1183 CB LYS A 79 -24.022 -9.212 -15.720 1.00 0.00 C ATOM 1184 CG LYS A 79 -23.926 -7.876 -15.004 1.00 0.00 C ATOM 1185 CD LYS A 79 -25.237 -7.110 -15.074 1.00 0.00 C ATOM 1186 CE LYS A 79 -25.139 -5.772 -14.358 1.00 0.00 C ATOM 1187 NZ LYS A 79 -25.029 -5.939 -12.882 1.00 0.00 N ATOM 0 H LYS A 79 -21.609 -9.261 -16.316 1.00 0.00 H new ATOM 0 HA LYS A 79 -22.909 -10.104 -14.112 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -23.826 -9.061 -16.781 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -25.042 -9.588 -15.635 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -23.655 -8.040 -13.961 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -23.131 -7.279 -15.450 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -25.509 -6.947 -16.117 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -26.032 -7.706 -14.626 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -24.271 -5.225 -14.727 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -26.018 -5.170 -14.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -25.084 -5.008 -12.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -25.807 -6.539 -12.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -24.119 -6.387 -12.650 1.00 0.00 H new ATOM 1201 N TYR A 80 -23.210 -12.331 -16.444 1.00 0.00 N ATOM 1202 CA TYR A 80 -23.693 -13.672 -16.750 1.00 0.00 C ATOM 1203 C TYR A 80 -22.901 -14.726 -15.982 1.00 0.00 C ATOM 1204 O TYR A 80 -23.457 -15.722 -15.518 1.00 0.00 O ATOM 1205 CB TYR A 80 -23.597 -13.941 -18.253 1.00 0.00 C ATOM 1206 CG TYR A 80 -24.510 -15.049 -18.729 1.00 0.00 C ATOM 1207 CD1 TYR A 80 -25.889 -14.945 -18.595 1.00 0.00 C ATOM 1208 CD2 TYR A 80 -23.993 -16.199 -19.313 1.00 0.00 C ATOM 1209 CE1 TYR A 80 -26.727 -15.954 -19.028 1.00 0.00 C ATOM 1210 CE2 TYR A 80 -24.824 -17.213 -19.750 1.00 0.00 C ATOM 1211 CZ TYR A 80 -26.190 -17.086 -19.606 1.00 0.00 C ATOM 1212 OH TYR A 80 -27.020 -18.094 -20.039 1.00 0.00 O ATOM 0 H TYR A 80 -22.526 -11.967 -17.108 1.00 0.00 H new ATOM 0 HA TYR A 80 -24.737 -13.733 -16.442 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -23.838 -13.026 -18.794 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -22.567 -14.197 -18.503 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -26.313 -14.060 -18.144 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -22.924 -16.302 -19.427 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -27.797 -15.857 -18.915 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -24.406 -18.100 -20.202 1.00 0.00 H new ATOM 0 HH TYR A 80 -26.483 -18.818 -20.422 1.00 0.00 H new ATOM 1222 N HIS A 81 -21.598 -14.498 -15.852 1.00 0.00 N ATOM 1223 CA HIS A 81 -20.727 -15.426 -15.139 1.00 0.00 C ATOM 1224 C HIS A 81 -21.228 -15.657 -13.716 1.00 0.00 C ATOM 1225 O HIS A 81 -21.023 -16.726 -13.141 1.00 0.00 O ATOM 1226 CB HIS A 81 -19.295 -14.892 -15.107 1.00 0.00 C ATOM 1227 CG HIS A 81 -18.982 -14.091 -13.881 1.00 0.00 C ATOM 1228 ND1 HIS A 81 -19.147 -14.378 -12.569 1.00 0.00 N flip ATOM 1229 CD2 HIS A 81 -18.430 -12.828 -13.929 1.00 0.00 C flip ATOM 1230 CE1 HIS A 81 -18.696 -13.295 -11.855 1.00 0.00 C flip ATOM 1231 NE2 HIS A 81 -18.269 -12.374 -12.699 1.00 0.00 N flip ATOM 0 H HIS A 81 -21.122 -13.679 -16.231 1.00 0.00 H new ATOM 0 HA HIS A 81 -20.740 -16.378 -15.669 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -18.602 -15.731 -15.170 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -19.127 -14.273 -15.988 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -18.170 -12.294 -14.831 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -18.691 -13.211 -10.778 1.00 0.00 H new ATOM 0 HE2 HIS A 81 -17.881 -11.466 -12.444 1.00 0.00 H new ATOM 1239 N VAL A 82 -21.886 -14.648 -13.154 1.00 0.00 N ATOM 1240 CA VAL A 82 -22.416 -14.741 -11.799 1.00 0.00 C ATOM 1241 C VAL A 82 -23.579 -15.725 -11.731 1.00 0.00 C ATOM 1242 O VAL A 82 -23.493 -16.759 -11.070 1.00 0.00 O ATOM 1243 CB VAL A 82 -22.889 -13.368 -11.286 1.00 0.00 C ATOM 1244 CG1 VAL A 82 -23.735 -13.529 -10.032 1.00 0.00 C ATOM 1245 CG2 VAL A 82 -21.697 -12.460 -11.021 1.00 0.00 C ATOM 0 H VAL A 82 -22.065 -13.757 -13.616 1.00 0.00 H new ATOM 0 HA VAL A 82 -21.604 -15.097 -11.165 1.00 0.00 H new ATOM 0 HB VAL A 82 -23.507 -12.905 -12.055 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -24.060 -12.549 -9.684 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -24.608 -14.142 -10.258 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -23.144 -14.012 -9.254 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -22.049 -11.494 -10.659 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -21.052 -12.916 -10.270 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -21.135 -12.319 -11.944 1.00 0.00 H new ATOM 1255 N MET A 83 -24.667 -15.394 -12.419 1.00 0.00 N ATOM 1256 CA MET A 83 -25.848 -16.250 -12.438 1.00 0.00 C ATOM 1257 C MET A 83 -25.502 -17.643 -12.954 1.00 0.00 C ATOM 1258 O MET A 83 -26.164 -18.623 -12.614 1.00 0.00 O ATOM 1259 CB MET A 83 -26.941 -15.628 -13.309 1.00 0.00 C ATOM 1260 CG MET A 83 -27.718 -14.523 -12.613 1.00 0.00 C ATOM 1261 SD MET A 83 -26.831 -12.954 -12.597 1.00 0.00 S ATOM 1262 CE MET A 83 -27.201 -12.338 -14.237 1.00 0.00 C ATOM 0 H MET A 83 -24.755 -14.540 -12.970 1.00 0.00 H new ATOM 0 HA MET A 83 -26.216 -16.342 -11.416 1.00 0.00 H new ATOM 0 HB2 MET A 83 -26.487 -15.226 -14.215 1.00 0.00 H new ATOM 0 HB3 MET A 83 -27.635 -16.409 -13.619 1.00 0.00 H new ATOM 0 HG2 MET A 83 -28.677 -14.388 -13.113 1.00 0.00 H new ATOM 0 HG3 MET A 83 -27.932 -14.825 -11.588 1.00 0.00 H new ATOM 0 HE1 MET A 83 -26.811 -11.326 -14.342 1.00 0.00 H new ATOM 0 HE2 MET A 83 -26.737 -12.985 -14.982 1.00 0.00 H new ATOM 0 HE3 MET A 83 -28.281 -12.328 -14.387 1.00 0.00 H new ATOM 1272 N ALA A 84 -24.461 -17.723 -13.776 1.00 0.00 N ATOM 1273 CA ALA A 84 -24.026 -18.996 -14.337 1.00 0.00 C ATOM 1274 C ALA A 84 -23.271 -19.823 -13.301 1.00 0.00 C ATOM 1275 O ALA A 84 -23.783 -20.822 -12.798 1.00 0.00 O ATOM 1276 CB ALA A 84 -23.158 -18.764 -15.564 1.00 0.00 C ATOM 0 H ALA A 84 -23.903 -16.921 -14.068 1.00 0.00 H new ATOM 0 HA ALA A 84 -24.913 -19.555 -14.634 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -22.841 -19.724 -15.972 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -23.730 -18.221 -16.317 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -22.281 -18.181 -15.284 1.00 0.00 H new ATOM 1282 N ASN A 85 -22.050 -19.400 -12.989 1.00 0.00 N ATOM 1283 CA ASN A 85 -21.224 -20.103 -12.014 1.00 0.00 C ATOM 1284 C ASN A 85 -21.886 -20.102 -10.639 1.00 0.00 C ATOM 1285 O ASN A 85 -22.202 -21.158 -10.089 1.00 0.00 O ATOM 1286 CB ASN A 85 -19.840 -19.457 -11.927 1.00 0.00 C ATOM 1287 CG ASN A 85 -19.004 -19.712 -13.166 1.00 0.00 C ATOM 1288 OD1 ASN A 85 -18.120 -20.569 -13.166 1.00 0.00 O ATOM 1289 ND2 ASN A 85 -19.280 -18.967 -14.230 1.00 0.00 N ATOM 0 H ASN A 85 -21.611 -18.575 -13.397 1.00 0.00 H new ATOM 0 HA ASN A 85 -21.115 -21.136 -12.344 1.00 0.00 H new ATOM 0 HB2 ASN A 85 -19.952 -18.382 -11.783 1.00 0.00 H new ATOM 0 HB3 ASN A 85 -19.316 -19.843 -11.053 1.00 0.00 H new ATOM 0 HD21 ASN A 85 -18.750 -19.094 -15.092 1.00 0.00 H new ATOM 0 HD22 ASN A 85 -20.022 -18.268 -14.185 1.00 0.00 H new ATOM 1296 N HIS A 86 -22.093 -18.910 -10.089 1.00 0.00 N ATOM 1297 CA HIS A 86 -22.718 -18.770 -8.778 1.00 0.00 C ATOM 1298 C HIS A 86 -24.184 -19.189 -8.829 1.00 0.00 C ATOM 1299 O HIS A 86 -24.580 -20.173 -8.206 1.00 0.00 O ATOM 1300 CB HIS A 86 -22.604 -17.327 -8.286 1.00 0.00 C ATOM 1301 CG HIS A 86 -21.213 -16.778 -8.359 1.00 0.00 C ATOM 1302 ND1 HIS A 86 -20.754 -15.584 -8.801 1.00 0.00 N flip ATOM 1303 CD2 HIS A 86 -20.102 -17.483 -7.946 1.00 0.00 C flip ATOM 1304 CE1 HIS A 86 -19.390 -15.589 -8.648 1.00 0.00 C flip ATOM 1305 NE2 HIS A 86 -19.021 -16.747 -8.129 1.00 0.00 N flip ATOM 0 H HIS A 86 -21.837 -18.027 -10.531 1.00 0.00 H new ATOM 0 HA HIS A 86 -22.195 -19.425 -8.081 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -23.266 -16.696 -8.879 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -22.953 -17.275 -7.255 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -20.114 -18.482 -7.536 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -18.726 -14.778 -8.909 1.00 0.00 H new ATOM 0 HE2 HIS A 86 -18.065 -17.025 -7.908 1.00 0.00 H new