USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=18 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= -0.385! USER MOD Set 1.2: A 68 CYS SG : rot -34:sc= -0.756 USER MOD Set 1.3: A 81 HIS : no HD1:sc= -8.05! C(o=-11!,f=-13!) USER MOD Set 1.4: A 86 HIS : no HD1:sc= -1.58 X(o=-11,f=-11) USER MOD Set 2.1: A 64 THR OG1 : rot 180:sc= 0.144 USER MOD Set 2.2: A 71 GLN : amide:sc= 0.326 X(o=0.47,f=0.029) USER MOD Set 3.1: A 37 CYS SG : rot -160:sc= -2.21 USER MOD Set 3.2: A 40 CYS SG : rot 180:sc= 0.0526 USER MOD Set 3.3: A 54 HIS : no HD1:sc= -1.48 K(o=-3.6,f=-0.73) USER MOD Single : A 20 SER OG : rot -22:sc= 0.179 USER MOD Single : A 24 GLN : amide:sc=-0.00337 K(o=-0.0034,f=-0.7) 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 USER MOD Single : A 36 SER OG : rot 180:sc= -0.283 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -119:sc= 2.12 (180deg=-0.555) USER MOD Single : A 53 LYS NZ :NH3+ -168:sc=-0.000657 (180deg=-0.124) USER MOD Single : A 55 MET CE :methyl -175:sc= -1.73 (180deg=-1.79) USER MOD Single : A 66 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=0) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl -132:sc= 0 (180deg=-0.0279) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 MET CE :methyl -168:sc= -0.481 (180deg=-0.588) USER MOD Single : A 85 ASN : amide:sc= 0.309 X(o=0.31,f=-0.0037) USER MOD ----------------------------------------------------------------- ATOM 262 N SER A 20 -4.005 9.490 0.328 1.00 0.00 N ATOM 263 CA SER A 20 -4.313 9.512 -1.097 1.00 0.00 C ATOM 264 C SER A 20 -3.740 8.283 -1.796 1.00 0.00 C ATOM 265 O SER A 20 -2.717 7.738 -1.379 1.00 0.00 O ATOM 266 CB SER A 20 -3.759 10.784 -1.741 1.00 0.00 C ATOM 267 OG SER A 20 -2.404 10.989 -1.381 1.00 0.00 O ATOM 0 HA SER A 20 -5.397 9.500 -1.209 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.844 10.713 -2.825 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.355 11.642 -1.430 1.00 0.00 H new ATOM 0 HG SER A 20 -2.209 10.504 -0.552 1.00 0.00 H new ATOM 273 N LEU A 21 -4.405 7.852 -2.862 1.00 0.00 N ATOM 274 CA LEU A 21 -3.963 6.688 -3.621 1.00 0.00 C ATOM 275 C LEU A 21 -2.495 6.818 -4.012 1.00 0.00 C ATOM 276 O LEU A 21 -1.763 5.829 -4.049 1.00 0.00 O ATOM 277 CB LEU A 21 -4.823 6.515 -4.874 1.00 0.00 C ATOM 278 CG LEU A 21 -6.057 5.624 -4.724 1.00 0.00 C ATOM 279 CD1 LEU A 21 -6.831 5.558 -6.032 1.00 0.00 C ATOM 280 CD2 LEU A 21 -5.656 4.229 -4.269 1.00 0.00 C ATOM 0 H LEU A 21 -5.253 8.292 -3.220 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.074 5.808 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.150 7.501 -5.205 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.197 6.104 -5.666 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.705 6.060 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.705 4.920 -5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.152 6.560 -6.316 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.191 5.147 -6.813 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.547 3.609 -4.168 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.987 3.785 -5.005 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.147 4.292 -3.307 1.00 0.00 H new ATOM 292 N GLU A 22 -2.071 8.044 -4.301 1.00 0.00 N ATOM 293 CA GLU A 22 -0.689 8.303 -4.687 1.00 0.00 C ATOM 294 C GLU A 22 0.282 7.677 -3.690 1.00 0.00 C ATOM 295 O GLU A 22 1.207 6.963 -4.074 1.00 0.00 O ATOM 296 CB GLU A 22 -0.436 9.809 -4.784 1.00 0.00 C ATOM 297 CG GLU A 22 -1.174 10.477 -5.933 1.00 0.00 C ATOM 298 CD GLU A 22 -2.558 10.954 -5.539 1.00 0.00 C ATOM 299 OE1 GLU A 22 -3.516 10.163 -5.668 1.00 0.00 O ATOM 300 OE2 GLU A 22 -2.684 12.117 -5.103 1.00 0.00 O ATOM 0 H GLU A 22 -2.664 8.873 -4.275 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.522 7.850 -5.664 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.735 10.280 -3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.634 9.983 -4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.590 11.325 -6.291 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.258 9.775 -6.763 1.00 0.00 H new ATOM 307 N GLU A 23 0.062 7.952 -2.408 1.00 0.00 N ATOM 308 CA GLU A 23 0.918 7.417 -1.355 1.00 0.00 C ATOM 309 C GLU A 23 1.045 5.901 -1.475 1.00 0.00 C ATOM 310 O GLU A 23 2.150 5.358 -1.473 1.00 0.00 O ATOM 311 CB GLU A 23 0.362 7.785 0.022 1.00 0.00 C ATOM 312 CG GLU A 23 1.168 7.214 1.176 1.00 0.00 C ATOM 313 CD GLU A 23 2.512 7.896 1.344 1.00 0.00 C ATOM 314 OE1 GLU A 23 3.226 8.059 0.332 1.00 0.00 O ATOM 315 OE2 GLU A 23 2.850 8.267 2.487 1.00 0.00 O ATOM 0 H GLU A 23 -0.701 8.541 -2.074 1.00 0.00 H new ATOM 0 HA GLU A 23 1.908 7.858 -1.469 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.331 8.871 0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.666 7.429 0.097 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.596 7.315 2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.324 6.148 1.013 1.00 0.00 H new ATOM 322 N GLN A 24 -0.094 5.224 -1.580 1.00 0.00 N ATOM 323 CA GLN A 24 -0.111 3.771 -1.699 1.00 0.00 C ATOM 324 C GLN A 24 0.660 3.317 -2.935 1.00 0.00 C ATOM 325 O GLN A 24 1.642 2.582 -2.830 1.00 0.00 O ATOM 326 CB GLN A 24 -1.551 3.260 -1.767 1.00 0.00 C ATOM 327 CG GLN A 24 -2.427 3.756 -0.627 1.00 0.00 C ATOM 328 CD GLN A 24 -3.793 3.100 -0.613 1.00 0.00 C ATOM 329 OE1 GLN A 24 -3.928 1.915 -0.919 1.00 0.00 O ATOM 330 NE2 GLN A 24 -4.815 3.868 -0.255 1.00 0.00 N ATOM 0 H GLN A 24 -1.017 5.658 -1.585 1.00 0.00 H new ATOM 0 HA GLN A 24 0.374 3.354 -0.816 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.993 3.568 -2.714 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.542 2.170 -1.759 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.926 3.563 0.322 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.548 4.836 -0.710 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.657 4.845 -0.009 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.758 3.481 -0.226 1.00 0.00 H new ATOM 339 N TRP A 25 0.210 3.760 -4.103 1.00 0.00 N ATOM 340 CA TRP A 25 0.858 3.399 -5.358 1.00 0.00 C ATOM 341 C TRP A 25 2.373 3.514 -5.241 1.00 0.00 C ATOM 342 O TRP A 25 3.108 2.623 -5.668 1.00 0.00 O ATOM 343 CB TRP A 25 0.352 4.293 -6.492 1.00 0.00 C ATOM 344 CG TRP A 25 -1.031 3.943 -6.952 1.00 0.00 C ATOM 345 CD1 TRP A 25 -1.607 2.705 -6.949 1.00 0.00 C ATOM 346 CD2 TRP A 25 -2.010 4.842 -7.485 1.00 0.00 C ATOM 347 NE1 TRP A 25 -2.885 2.780 -7.448 1.00 0.00 N ATOM 348 CE2 TRP A 25 -3.157 4.080 -7.782 1.00 0.00 C ATOM 349 CE3 TRP A 25 -2.030 6.216 -7.737 1.00 0.00 C ATOM 350 CZ2 TRP A 25 -4.309 4.648 -8.320 1.00 0.00 C ATOM 351 CZ3 TRP A 25 -3.174 6.779 -8.270 1.00 0.00 C ATOM 352 CH2 TRP A 25 -4.301 5.996 -8.557 1.00 0.00 C ATOM 0 H TRP A 25 -0.601 4.370 -4.207 1.00 0.00 H new ATOM 0 HA TRP A 25 0.608 2.362 -5.583 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.365 5.331 -6.160 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.037 4.220 -7.336 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -1.128 1.800 -6.605 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.527 1.995 -7.553 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.167 6.827 -7.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -5.178 4.046 -8.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.200 7.840 -8.469 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.180 6.466 -8.973 1.00 0.00 H new ATOM 363 N TYR A 26 2.836 4.616 -4.661 1.00 0.00 N ATOM 364 CA TYR A 26 4.265 4.848 -4.491 1.00 0.00 C ATOM 365 C TYR A 26 4.913 3.707 -3.712 1.00 0.00 C ATOM 366 O TYR A 26 5.946 3.172 -4.117 1.00 0.00 O ATOM 367 CB TYR A 26 4.505 6.174 -3.767 1.00 0.00 C ATOM 368 CG TYR A 26 5.956 6.419 -3.417 1.00 0.00 C ATOM 369 CD1 TYR A 26 6.885 6.733 -4.401 1.00 0.00 C ATOM 370 CD2 TYR A 26 6.397 6.335 -2.103 1.00 0.00 C ATOM 371 CE1 TYR A 26 8.211 6.957 -4.086 1.00 0.00 C ATOM 372 CE2 TYR A 26 7.721 6.559 -1.778 1.00 0.00 C ATOM 373 CZ TYR A 26 8.624 6.869 -2.773 1.00 0.00 C ATOM 374 OH TYR A 26 9.944 7.091 -2.454 1.00 0.00 O ATOM 0 H TYR A 26 2.242 5.363 -4.301 1.00 0.00 H new ATOM 0 HA TYR A 26 4.720 4.894 -5.480 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.148 6.991 -4.395 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.911 6.192 -2.853 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.565 6.803 -5.430 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.693 6.090 -1.322 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.920 7.200 -4.863 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.047 6.492 -0.751 1.00 0.00 H new ATOM 0 HH TYR A 26 10.068 6.991 -1.487 1.00 0.00 H new ATOM 384 N LEU A 27 4.298 3.339 -2.594 1.00 0.00 N ATOM 385 CA LEU A 27 4.813 2.260 -1.757 1.00 0.00 C ATOM 386 C LEU A 27 5.132 1.026 -2.595 1.00 0.00 C ATOM 387 O LEU A 27 6.249 0.510 -2.556 1.00 0.00 O ATOM 388 CB LEU A 27 3.798 1.904 -0.669 1.00 0.00 C ATOM 389 CG LEU A 27 3.536 2.981 0.383 1.00 0.00 C ATOM 390 CD1 LEU A 27 2.313 2.629 1.215 1.00 0.00 C ATOM 391 CD2 LEU A 27 4.755 3.163 1.275 1.00 0.00 C ATOM 0 H LEU A 27 3.442 3.771 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 27 5.734 2.605 -1.287 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.852 1.657 -1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.142 1.004 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 27 3.342 3.923 -0.130 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.142 3.408 1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.441 2.550 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.477 1.676 1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.550 3.934 2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.980 2.223 1.779 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.609 3.462 0.667 1.00 0.00 H new ATOM 403 N GLU A 28 4.145 0.560 -3.353 1.00 0.00 N ATOM 404 CA GLU A 28 4.322 -0.613 -4.201 1.00 0.00 C ATOM 405 C GLU A 28 5.648 -0.545 -4.953 1.00 0.00 C ATOM 406 O GLU A 28 6.223 -1.573 -5.313 1.00 0.00 O ATOM 407 CB GLU A 28 3.165 -0.730 -5.196 1.00 0.00 C ATOM 408 CG GLU A 28 3.145 -2.047 -5.953 1.00 0.00 C ATOM 409 CD GLU A 28 1.742 -2.476 -6.340 1.00 0.00 C ATOM 410 OE1 GLU A 28 0.796 -1.696 -6.104 1.00 0.00 O ATOM 411 OE2 GLU A 28 1.592 -3.593 -6.878 1.00 0.00 O ATOM 0 H GLU A 28 3.215 0.976 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 28 4.332 -1.495 -3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.223 -0.614 -4.660 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.228 0.090 -5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.754 -1.954 -6.852 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.601 -2.822 -5.338 1.00 0.00 H new ATOM 418 N ILE A 29 6.127 0.672 -5.187 1.00 0.00 N ATOM 419 CA ILE A 29 7.385 0.874 -5.895 1.00 0.00 C ATOM 420 C ILE A 29 8.575 0.753 -4.949 1.00 0.00 C ATOM 421 O ILE A 29 9.481 -0.050 -5.173 1.00 0.00 O ATOM 422 CB ILE A 29 7.429 2.252 -6.583 1.00 0.00 C ATOM 423 CG1 ILE A 29 6.244 2.407 -7.538 1.00 0.00 C ATOM 424 CG2 ILE A 29 8.744 2.430 -7.327 1.00 0.00 C ATOM 425 CD1 ILE A 29 5.781 3.838 -7.698 1.00 0.00 C ATOM 0 H ILE A 29 5.663 1.533 -4.897 1.00 0.00 H new ATOM 0 HA ILE A 29 7.447 0.095 -6.655 1.00 0.00 H new ATOM 0 HB ILE A 29 7.359 3.026 -5.819 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.521 2.012 -8.515 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.413 1.803 -7.174 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.760 3.408 -7.808 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.573 2.358 -6.623 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.842 1.652 -8.084 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.939 3.873 -8.389 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.472 4.231 -6.729 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.598 4.443 -8.091 1.00 0.00 H new ATOM 437 N VAL A 30 8.564 1.554 -3.888 1.00 0.00 N ATOM 438 CA VAL A 30 9.640 1.535 -2.904 1.00 0.00 C ATOM 439 C VAL A 30 9.787 0.153 -2.278 1.00 0.00 C ATOM 440 O VAL A 30 10.802 -0.151 -1.651 1.00 0.00 O ATOM 441 CB VAL A 30 9.399 2.569 -1.789 1.00 0.00 C ATOM 442 CG1 VAL A 30 8.845 3.861 -2.369 1.00 0.00 C ATOM 443 CG2 VAL A 30 8.463 2.004 -0.732 1.00 0.00 C ATOM 0 H VAL A 30 7.822 2.224 -3.688 1.00 0.00 H new ATOM 0 HA VAL A 30 10.558 1.790 -3.433 1.00 0.00 H new ATOM 0 HB VAL A 30 10.354 2.793 -1.313 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.681 4.580 -1.566 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.556 4.273 -3.085 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.900 3.658 -2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.304 2.748 0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.508 1.749 -1.191 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.906 1.109 -0.295 1.00 0.00 H new ATOM 453 N ASP A 31 8.768 -0.681 -2.453 1.00 0.00 N ATOM 454 CA ASP A 31 8.784 -2.033 -1.906 1.00 0.00 C ATOM 455 C ASP A 31 9.206 -3.044 -2.968 1.00 0.00 C ATOM 456 O ASP A 31 10.009 -3.940 -2.704 1.00 0.00 O ATOM 457 CB ASP A 31 7.406 -2.400 -1.354 1.00 0.00 C ATOM 458 CG ASP A 31 7.484 -3.401 -0.219 1.00 0.00 C ATOM 459 OD1 ASP A 31 8.405 -4.245 -0.235 1.00 0.00 O ATOM 460 OD2 ASP A 31 6.624 -3.343 0.685 1.00 0.00 O ATOM 0 H ASP A 31 7.921 -0.445 -2.969 1.00 0.00 H new ATOM 0 HA ASP A 31 9.511 -2.061 -1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.906 -1.497 -1.004 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.795 -2.812 -2.157 1.00 0.00 H new ATOM 465 N LYS A 32 8.659 -2.895 -4.170 1.00 0.00 N ATOM 466 CA LYS A 32 8.978 -3.794 -5.273 1.00 0.00 C ATOM 467 C LYS A 32 9.827 -3.085 -6.324 1.00 0.00 C ATOM 468 O LYS A 32 10.880 -3.581 -6.723 1.00 0.00 O ATOM 469 CB LYS A 32 7.693 -4.325 -5.912 1.00 0.00 C ATOM 470 CG LYS A 32 6.637 -4.738 -4.902 1.00 0.00 C ATOM 471 CD LYS A 32 7.119 -5.884 -4.028 1.00 0.00 C ATOM 472 CE LYS A 32 6.491 -5.832 -2.644 1.00 0.00 C ATOM 473 NZ LYS A 32 5.106 -6.381 -2.643 1.00 0.00 N ATOM 0 H LYS A 32 7.992 -2.160 -4.405 1.00 0.00 H new ATOM 0 HA LYS A 32 9.551 -4.631 -4.874 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.278 -3.558 -6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.937 -5.181 -6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.379 -3.885 -4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.728 -5.036 -5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.875 -6.834 -4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.204 -5.843 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.106 -6.397 -1.944 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.473 -4.801 -2.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.712 -6.328 -1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.512 -5.826 -3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.126 -7.373 -2.955 1.00 0.00 H new ATOM 487 N GLY A 33 9.362 -1.922 -6.768 1.00 0.00 N ATOM 488 CA GLY A 33 10.091 -1.164 -7.767 1.00 0.00 C ATOM 489 C GLY A 33 9.199 -0.677 -8.892 1.00 0.00 C ATOM 490 O GLY A 33 9.644 0.057 -9.774 1.00 0.00 O ATOM 0 H GLY A 33 8.493 -1.491 -6.453 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.570 -0.308 -7.291 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.886 -1.785 -8.181 1.00 0.00 H new ATOM 494 N SER A 34 7.935 -1.089 -8.862 1.00 0.00 N ATOM 495 CA SER A 34 6.979 -0.695 -9.890 1.00 0.00 C ATOM 496 C SER A 34 5.548 -0.817 -9.376 1.00 0.00 C ATOM 497 O SER A 34 5.240 -1.689 -8.564 1.00 0.00 O ATOM 498 CB SER A 34 7.159 -1.557 -11.141 1.00 0.00 C ATOM 499 OG SER A 34 6.692 -2.877 -10.922 1.00 0.00 O ATOM 0 H SER A 34 7.550 -1.695 -8.137 1.00 0.00 H new ATOM 0 HA SER A 34 7.167 0.348 -10.146 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.618 -1.110 -11.975 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.212 -1.582 -11.421 1.00 0.00 H new ATOM 0 HG SER A 34 6.816 -3.407 -11.737 1.00 0.00 H new ATOM 505 N VAL A 35 4.676 0.065 -9.856 1.00 0.00 N ATOM 506 CA VAL A 35 3.277 0.057 -9.447 1.00 0.00 C ATOM 507 C VAL A 35 2.390 -0.540 -10.533 1.00 0.00 C ATOM 508 O VAL A 35 2.551 -0.238 -11.716 1.00 0.00 O ATOM 509 CB VAL A 35 2.780 1.477 -9.117 1.00 0.00 C ATOM 510 CG1 VAL A 35 2.730 2.331 -10.375 1.00 0.00 C ATOM 511 CG2 VAL A 35 1.416 1.422 -8.446 1.00 0.00 C ATOM 0 H VAL A 35 4.915 0.794 -10.529 1.00 0.00 H new ATOM 0 HA VAL A 35 3.214 -0.560 -8.550 1.00 0.00 H new ATOM 0 HB VAL A 35 3.483 1.936 -8.422 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.377 3.331 -10.122 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.727 2.398 -10.809 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.050 1.877 -11.096 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.081 2.434 -8.220 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.701 0.943 -9.115 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.488 0.849 -7.522 1.00 0.00 H new ATOM 521 N SER A 36 1.453 -1.389 -10.124 1.00 0.00 N ATOM 522 CA SER A 36 0.541 -2.032 -11.064 1.00 0.00 C ATOM 523 C SER A 36 -0.543 -1.061 -11.520 1.00 0.00 C ATOM 524 O SER A 36 -0.683 0.033 -10.973 1.00 0.00 O ATOM 525 CB SER A 36 -0.100 -3.265 -10.423 1.00 0.00 C ATOM 526 OG SER A 36 -1.054 -3.853 -11.290 1.00 0.00 O ATOM 0 H SER A 36 1.305 -1.648 -9.149 1.00 0.00 H new ATOM 0 HA SER A 36 1.117 -2.342 -11.936 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.672 -3.994 -10.179 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.580 -2.983 -9.486 1.00 0.00 H new ATOM 0 HG SER A 36 -1.448 -4.640 -10.858 1.00 0.00 H new ATOM 532 N CYS A 37 -1.308 -1.469 -12.527 1.00 0.00 N ATOM 533 CA CYS A 37 -2.380 -0.636 -13.060 1.00 0.00 C ATOM 534 C CYS A 37 -3.715 -0.987 -12.409 1.00 0.00 C ATOM 535 O CYS A 37 -4.190 -2.121 -12.480 1.00 0.00 O ATOM 536 CB CYS A 37 -2.479 -0.805 -14.577 1.00 0.00 C ATOM 537 SG CYS A 37 -3.715 0.276 -15.366 1.00 0.00 S ATOM 0 H CYS A 37 -1.206 -2.372 -12.991 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.147 0.404 -12.832 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.503 -0.605 -15.019 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.724 -1.843 -14.801 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.033 -0.206 -16.531 1.00 0.00 H new ATOM 542 N PRO A 38 -4.337 0.009 -11.760 1.00 0.00 N ATOM 543 CA PRO A 38 -5.626 -0.170 -11.085 1.00 0.00 C ATOM 544 C PRO A 38 -6.772 -0.375 -12.070 1.00 0.00 C ATOM 545 O PRO A 38 -7.909 -0.629 -11.672 1.00 0.00 O ATOM 546 CB PRO A 38 -5.809 1.142 -10.317 1.00 0.00 C ATOM 547 CG PRO A 38 -5.003 2.140 -11.075 1.00 0.00 C ATOM 548 CD PRO A 38 -3.829 1.385 -11.635 1.00 0.00 C ATOM 0 HA PRO A 38 -5.635 -1.056 -10.450 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -6.859 1.432 -10.273 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -5.460 1.051 -9.288 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.592 2.593 -11.873 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.672 2.949 -10.424 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.515 1.787 -12.599 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.965 1.436 -10.972 1.00 0.00 H new ATOM 556 N THR A 39 -6.466 -0.262 -13.359 1.00 0.00 N ATOM 557 CA THR A 39 -7.471 -0.435 -14.401 1.00 0.00 C ATOM 558 C THR A 39 -7.469 -1.862 -14.936 1.00 0.00 C ATOM 559 O THR A 39 -8.460 -2.583 -14.816 1.00 0.00 O ATOM 560 CB THR A 39 -7.240 0.541 -15.570 1.00 0.00 C ATOM 561 OG1 THR A 39 -7.270 1.891 -15.095 1.00 0.00 O ATOM 562 CG2 THR A 39 -8.297 0.353 -16.648 1.00 0.00 C ATOM 0 H THR A 39 -5.530 -0.051 -13.706 1.00 0.00 H new ATOM 0 HA THR A 39 -8.439 -0.223 -13.946 1.00 0.00 H new ATOM 0 HB THR A 39 -6.262 0.331 -16.002 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.121 2.505 -15.844 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.114 1.053 -17.463 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.251 -0.667 -17.028 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.285 0.539 -16.226 1.00 0.00 H new ATOM 570 N CYS A 40 -6.349 -2.266 -15.527 1.00 0.00 N ATOM 571 CA CYS A 40 -6.217 -3.608 -16.081 1.00 0.00 C ATOM 572 C CYS A 40 -5.492 -4.530 -15.105 1.00 0.00 C ATOM 573 O CYS A 40 -5.719 -5.740 -15.095 1.00 0.00 O ATOM 574 CB CYS A 40 -5.463 -3.561 -17.411 1.00 0.00 C ATOM 575 SG CYS A 40 -3.746 -2.966 -17.273 1.00 0.00 S ATOM 0 H CYS A 40 -5.519 -1.682 -15.634 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.218 -4.004 -16.252 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.456 -4.560 -17.848 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.006 -2.915 -18.101 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.192 -2.964 -18.449 1.00 0.00 H new ATOM 580 N GLN A 41 -4.620 -3.950 -14.287 1.00 0.00 N ATOM 581 CA GLN A 41 -3.862 -4.720 -13.308 1.00 0.00 C ATOM 582 C GLN A 41 -3.059 -5.824 -13.988 1.00 0.00 C ATOM 583 O GLN A 41 -2.933 -6.928 -13.459 1.00 0.00 O ATOM 584 CB GLN A 41 -4.803 -5.325 -12.265 1.00 0.00 C ATOM 585 CG GLN A 41 -5.471 -4.290 -11.374 1.00 0.00 C ATOM 586 CD GLN A 41 -6.427 -4.910 -10.375 1.00 0.00 C ATOM 587 OE1 GLN A 41 -7.182 -5.825 -10.706 1.00 0.00 O ATOM 588 NE2 GLN A 41 -6.400 -4.415 -9.143 1.00 0.00 N ATOM 0 H GLN A 41 -4.421 -2.950 -14.283 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.166 -4.044 -12.810 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.573 -5.904 -12.775 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.241 -6.021 -11.641 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.705 -3.729 -10.838 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -6.013 -3.577 -11.995 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.758 -3.656 -8.912 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.021 -4.793 -8.428 1.00 0.00 H new ATOM 597 N ALA A 42 -2.518 -5.518 -15.162 1.00 0.00 N ATOM 598 CA ALA A 42 -1.725 -6.483 -15.913 1.00 0.00 C ATOM 599 C ALA A 42 -0.254 -6.083 -15.940 1.00 0.00 C ATOM 600 O ALA A 42 0.633 -6.937 -15.908 1.00 0.00 O ATOM 601 CB ALA A 42 -2.263 -6.620 -17.330 1.00 0.00 C ATOM 0 H ALA A 42 -2.614 -4.609 -15.614 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.803 -7.448 -15.412 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.661 -7.344 -17.879 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.298 -6.961 -17.295 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.216 -5.654 -17.832 1.00 0.00 H new ATOM 607 N VAL A 43 -0.001 -4.780 -16.000 1.00 0.00 N ATOM 608 CA VAL A 43 1.364 -4.267 -16.032 1.00 0.00 C ATOM 609 C VAL A 43 1.527 -3.083 -15.085 1.00 0.00 C ATOM 610 O VAL A 43 0.562 -2.621 -14.479 1.00 0.00 O ATOM 611 CB VAL A 43 1.768 -3.833 -17.454 1.00 0.00 C ATOM 612 CG1 VAL A 43 1.727 -5.019 -18.405 1.00 0.00 C ATOM 613 CG2 VAL A 43 0.863 -2.713 -17.945 1.00 0.00 C ATOM 0 H VAL A 43 -0.723 -4.060 -16.027 1.00 0.00 H new ATOM 0 HA VAL A 43 2.016 -5.079 -15.710 1.00 0.00 H new ATOM 0 HB VAL A 43 2.791 -3.457 -17.425 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.015 -4.694 -19.405 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.419 -5.787 -18.059 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.717 -5.428 -18.434 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.162 -2.418 -18.951 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.170 -3.060 -17.961 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.948 -1.857 -17.276 1.00 0.00 H new ATOM 623 N GLY A 44 2.758 -2.595 -14.964 1.00 0.00 N ATOM 624 CA GLY A 44 3.027 -1.468 -14.090 1.00 0.00 C ATOM 625 C GLY A 44 4.210 -0.642 -14.555 1.00 0.00 C ATOM 626 O GLY A 44 5.051 -1.124 -15.314 1.00 0.00 O ATOM 0 H GLY A 44 3.574 -2.960 -15.456 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.143 -0.833 -14.039 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.217 -1.833 -13.080 1.00 0.00 H new ATOM 630 N ARG A 45 4.275 0.605 -14.100 1.00 0.00 N ATOM 631 CA ARG A 45 5.362 1.500 -14.477 1.00 0.00 C ATOM 632 C ARG A 45 6.406 1.584 -13.367 1.00 0.00 C ATOM 633 O ARG A 45 6.219 1.036 -12.280 1.00 0.00 O ATOM 634 CB ARG A 45 4.818 2.896 -14.787 1.00 0.00 C ATOM 635 CG ARG A 45 4.455 3.097 -16.249 1.00 0.00 C ATOM 636 CD ARG A 45 3.176 2.358 -16.612 1.00 0.00 C ATOM 637 NE ARG A 45 3.434 0.970 -16.987 1.00 0.00 N ATOM 638 CZ ARG A 45 4.004 0.612 -18.132 1.00 0.00 C ATOM 639 NH1 ARG A 45 4.374 1.534 -19.009 1.00 0.00 N ATOM 640 NH2 ARG A 45 4.205 -0.672 -18.401 1.00 0.00 N ATOM 0 H ARG A 45 3.588 1.018 -13.470 1.00 0.00 H new ATOM 0 HA ARG A 45 5.838 1.097 -15.371 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.935 3.077 -14.174 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.563 3.639 -14.501 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.332 4.161 -16.452 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.271 2.745 -16.880 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.490 2.383 -15.765 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.683 2.871 -17.438 1.00 0.00 H new ATOM 0 HE ARG A 45 3.162 0.236 -16.334 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.221 2.522 -18.806 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.812 1.256 -19.887 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.922 -1.384 -17.728 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.643 -0.946 -19.280 1.00 0.00 H new ATOM 654 N LYS A 46 7.506 2.274 -13.648 1.00 0.00 N ATOM 655 CA LYS A 46 8.581 2.431 -12.675 1.00 0.00 C ATOM 656 C LYS A 46 8.153 3.352 -11.537 1.00 0.00 C ATOM 657 O LYS A 46 8.379 3.053 -10.363 1.00 0.00 O ATOM 658 CB LYS A 46 9.833 2.990 -13.354 1.00 0.00 C ATOM 659 CG LYS A 46 10.719 1.921 -13.970 1.00 0.00 C ATOM 660 CD LYS A 46 11.856 2.533 -14.772 1.00 0.00 C ATOM 661 CE LYS A 46 11.445 2.788 -16.214 1.00 0.00 C ATOM 662 NZ LYS A 46 12.613 3.142 -17.068 1.00 0.00 N ATOM 0 H LYS A 46 7.677 2.734 -14.542 1.00 0.00 H new ATOM 0 HA LYS A 46 8.808 1.449 -12.259 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.532 3.693 -14.131 1.00 0.00 H new ATOM 0 HB3 LYS A 46 10.412 3.553 -12.622 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.128 1.288 -13.183 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.121 1.279 -14.617 1.00 0.00 H new ATOM 0 HD2 LYS A 46 12.166 3.470 -14.310 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.718 1.866 -14.750 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.957 1.900 -16.615 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.713 3.595 -16.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.292 3.308 -18.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 13.064 4.004 -16.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 13.300 2.361 -17.058 1.00 0.00 H new ATOM 676 N THR A 47 7.532 4.473 -11.890 1.00 0.00 N ATOM 677 CA THR A 47 7.072 5.437 -10.898 1.00 0.00 C ATOM 678 C THR A 47 5.584 5.725 -11.059 1.00 0.00 C ATOM 679 O THR A 47 4.918 5.138 -11.913 1.00 0.00 O ATOM 680 CB THR A 47 7.853 6.761 -10.997 1.00 0.00 C ATOM 681 OG1 THR A 47 8.283 6.976 -12.346 1.00 0.00 O ATOM 682 CG2 THR A 47 9.059 6.749 -10.071 1.00 0.00 C ATOM 0 H THR A 47 7.336 4.736 -12.856 1.00 0.00 H new ATOM 0 HA THR A 47 7.249 4.991 -9.919 1.00 0.00 H new ATOM 0 HB THR A 47 7.190 7.572 -10.693 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.777 7.820 -12.401 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.594 7.694 -10.159 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.726 6.615 -9.042 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.722 5.929 -10.348 1.00 0.00 H new ATOM 690 N ILE A 48 5.068 6.630 -10.235 1.00 0.00 N ATOM 691 CA ILE A 48 3.658 6.996 -10.288 1.00 0.00 C ATOM 692 C ILE A 48 3.317 7.679 -11.608 1.00 0.00 C ATOM 693 O ILE A 48 2.394 7.268 -12.310 1.00 0.00 O ATOM 694 CB ILE A 48 3.275 7.930 -9.126 1.00 0.00 C ATOM 695 CG1 ILE A 48 3.694 7.315 -7.789 1.00 0.00 C ATOM 696 CG2 ILE A 48 1.779 8.209 -9.141 1.00 0.00 C ATOM 697 CD1 ILE A 48 2.717 6.286 -7.264 1.00 0.00 C ATOM 0 H ILE A 48 5.605 7.124 -9.522 1.00 0.00 H new ATOM 0 HA ILE A 48 3.088 6.071 -10.202 1.00 0.00 H new ATOM 0 HB ILE A 48 3.802 8.876 -9.251 1.00 0.00 H new ATOM 0 HG12 ILE A 48 4.673 6.849 -7.903 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.803 8.110 -7.051 1.00 0.00 H new ATOM 0 HG21 ILE A 48 1.524 8.871 -8.313 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.507 8.685 -10.083 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.233 7.271 -9.037 1.00 0.00 H new ATOM 0 HD11 ILE A 48 3.078 5.893 -6.314 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.742 6.751 -7.117 1.00 0.00 H new ATOM 0 HD13 ILE A 48 2.625 5.471 -7.982 1.00 0.00 H new ATOM 709 N GLU A 49 4.070 8.723 -11.940 1.00 0.00 N ATOM 710 CA GLU A 49 3.847 9.462 -13.177 1.00 0.00 C ATOM 711 C GLU A 49 3.603 8.510 -14.344 1.00 0.00 C ATOM 712 O GLU A 49 2.555 8.555 -14.987 1.00 0.00 O ATOM 713 CB GLU A 49 5.047 10.362 -13.482 1.00 0.00 C ATOM 714 CG GLU A 49 5.049 11.661 -12.694 1.00 0.00 C ATOM 715 CD GLU A 49 5.027 11.434 -11.195 1.00 0.00 C ATOM 716 OE1 GLU A 49 6.112 11.244 -10.607 1.00 0.00 O ATOM 717 OE2 GLU A 49 3.924 11.447 -10.610 1.00 0.00 O ATOM 0 H GLU A 49 4.839 9.076 -11.370 1.00 0.00 H new ATOM 0 HA GLU A 49 2.960 10.082 -13.045 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.965 9.815 -13.267 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.056 10.593 -14.547 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.934 12.240 -12.957 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.182 12.257 -12.980 1.00 0.00 H new ATOM 724 N GLY A 50 4.579 7.647 -14.611 1.00 0.00 N ATOM 725 CA GLY A 50 4.451 6.696 -15.699 1.00 0.00 C ATOM 726 C GLY A 50 3.091 6.027 -15.729 1.00 0.00 C ATOM 727 O GLY A 50 2.489 5.875 -16.792 1.00 0.00 O ATOM 0 H GLY A 50 5.456 7.590 -14.093 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.622 7.208 -16.646 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.225 5.934 -15.604 1.00 0.00 H new ATOM 731 N LEU A 51 2.606 5.626 -14.559 1.00 0.00 N ATOM 732 CA LEU A 51 1.308 4.967 -14.454 1.00 0.00 C ATOM 733 C LEU A 51 0.190 5.890 -14.927 1.00 0.00 C ATOM 734 O LEU A 51 -0.674 5.488 -15.706 1.00 0.00 O ATOM 735 CB LEU A 51 1.050 4.532 -13.011 1.00 0.00 C ATOM 736 CG LEU A 51 -0.396 4.174 -12.666 1.00 0.00 C ATOM 737 CD1 LEU A 51 -0.748 2.797 -13.207 1.00 0.00 C ATOM 738 CD2 LEU A 51 -0.615 4.229 -11.161 1.00 0.00 C ATOM 0 H LEU A 51 3.091 5.745 -13.670 1.00 0.00 H new ATOM 0 HA LEU A 51 1.322 4.086 -15.095 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.678 3.668 -12.795 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.373 5.334 -12.348 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.053 4.906 -13.136 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.781 2.559 -12.952 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.631 2.791 -14.291 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.085 2.053 -12.767 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.650 3.971 -10.934 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.052 3.520 -10.670 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.404 5.235 -10.799 1.00 0.00 H new ATOM 750 N LYS A 52 0.213 7.131 -14.451 1.00 0.00 N ATOM 751 CA LYS A 52 -0.797 8.114 -14.827 1.00 0.00 C ATOM 752 C LYS A 52 -1.036 8.099 -16.333 1.00 0.00 C ATOM 753 O LYS A 52 -2.157 7.878 -16.792 1.00 0.00 O ATOM 754 CB LYS A 52 -0.366 9.513 -14.381 1.00 0.00 C ATOM 755 CG LYS A 52 -0.927 9.921 -13.030 1.00 0.00 C ATOM 756 CD LYS A 52 -0.253 9.167 -11.896 1.00 0.00 C ATOM 757 CE LYS A 52 -0.940 7.837 -11.625 1.00 0.00 C ATOM 758 NZ LYS A 52 -2.308 8.024 -11.068 1.00 0.00 N ATOM 0 H LYS A 52 0.920 7.480 -13.804 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.729 7.851 -14.327 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.723 9.553 -14.340 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.683 10.238 -15.131 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.791 10.993 -12.887 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.000 9.730 -13.008 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.794 8.993 -12.145 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.269 9.777 -10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.000 7.264 -12.550 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.340 7.254 -10.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.361 7.591 -10.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.517 9.040 -10.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.003 7.571 -11.695 1.00 0.00 H new ATOM 772 N LYS A 53 0.024 8.335 -17.098 1.00 0.00 N ATOM 773 CA LYS A 53 -0.069 8.347 -18.553 1.00 0.00 C ATOM 774 C LYS A 53 -0.622 7.024 -19.073 1.00 0.00 C ATOM 775 O LYS A 53 -1.301 6.984 -20.100 1.00 0.00 O ATOM 776 CB LYS A 53 1.305 8.616 -19.171 1.00 0.00 C ATOM 777 CG LYS A 53 1.253 8.927 -20.657 1.00 0.00 C ATOM 778 CD LYS A 53 0.608 10.277 -20.922 1.00 0.00 C ATOM 779 CE LYS A 53 0.764 10.693 -22.376 1.00 0.00 C ATOM 780 NZ LYS A 53 2.170 11.062 -22.700 1.00 0.00 N ATOM 0 H LYS A 53 0.959 8.521 -16.734 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.752 9.145 -18.842 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.771 9.452 -18.649 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.942 7.746 -19.012 1.00 0.00 H new ATOM 0 HG2 LYS A 53 2.263 8.919 -21.067 1.00 0.00 H new ATOM 0 HG3 LYS A 53 0.693 8.147 -21.173 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -0.451 10.232 -20.667 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.060 11.030 -20.276 1.00 0.00 H new ATOM 0 HE2 LYS A 53 0.444 9.876 -23.024 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.109 11.539 -22.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 2.201 11.529 -23.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.535 11.711 -21.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 2.757 10.204 -22.724 1.00 0.00 H new ATOM 794 N HIS A 54 -0.328 5.942 -18.358 1.00 0.00 N ATOM 795 CA HIS A 54 -0.798 4.617 -18.747 1.00 0.00 C ATOM 796 C HIS A 54 -2.300 4.485 -18.520 1.00 0.00 C ATOM 797 O HIS A 54 -3.041 4.089 -19.419 1.00 0.00 O ATOM 798 CB HIS A 54 -0.054 3.538 -17.960 1.00 0.00 C ATOM 799 CG HIS A 54 -0.649 2.172 -18.107 1.00 0.00 C ATOM 800 ND1 HIS A 54 -0.438 1.374 -19.212 1.00 0.00 N ATOM 801 CD2 HIS A 54 -1.452 1.462 -17.280 1.00 0.00 C ATOM 802 CE1 HIS A 54 -1.087 0.233 -19.059 1.00 0.00 C ATOM 803 NE2 HIS A 54 -1.710 0.261 -17.895 1.00 0.00 N ATOM 0 H HIS A 54 0.233 5.957 -17.506 1.00 0.00 H new ATOM 0 HA HIS A 54 -0.597 4.484 -19.810 1.00 0.00 H new ATOM 0 HB2 HIS A 54 0.985 3.510 -18.290 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -0.046 3.810 -16.905 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.821 1.780 -16.316 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.105 -0.583 -19.766 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -2.289 -0.488 -17.514 1.00 0.00 H new ATOM 811 N MET A 55 -2.743 4.819 -17.312 1.00 0.00 N ATOM 812 CA MET A 55 -4.157 4.738 -16.967 1.00 0.00 C ATOM 813 C MET A 55 -4.949 5.846 -17.654 1.00 0.00 C ATOM 814 O MET A 55 -6.179 5.835 -17.651 1.00 0.00 O ATOM 815 CB MET A 55 -4.341 4.829 -15.451 1.00 0.00 C ATOM 816 CG MET A 55 -4.437 6.255 -14.935 1.00 0.00 C ATOM 817 SD MET A 55 -4.293 6.356 -13.141 1.00 0.00 S ATOM 818 CE MET A 55 -5.471 5.105 -12.636 1.00 0.00 C ATOM 0 H MET A 55 -2.143 5.148 -16.556 1.00 0.00 H new ATOM 0 HA MET A 55 -4.535 3.776 -17.314 1.00 0.00 H new ATOM 0 HB2 MET A 55 -5.245 4.288 -15.170 1.00 0.00 H new ATOM 0 HB3 MET A 55 -3.505 4.330 -14.961 1.00 0.00 H new ATOM 0 HG2 MET A 55 -3.652 6.857 -15.393 1.00 0.00 H new ATOM 0 HG3 MET A 55 -5.390 6.686 -15.244 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.562 5.109 -11.550 1.00 0.00 H new ATOM 0 HE2 MET A 55 -6.442 5.318 -13.083 1.00 0.00 H new ATOM 0 HE3 MET A 55 -5.126 4.126 -12.968 1.00 0.00 H new ATOM 828 N GLU A 56 -4.234 6.801 -18.242 1.00 0.00 N ATOM 829 CA GLU A 56 -4.872 7.916 -18.932 1.00 0.00 C ATOM 830 C GLU A 56 -5.692 7.423 -20.120 1.00 0.00 C ATOM 831 O GLU A 56 -6.780 7.930 -20.390 1.00 0.00 O ATOM 832 CB GLU A 56 -3.819 8.920 -19.406 1.00 0.00 C ATOM 833 CG GLU A 56 -3.561 10.044 -18.416 1.00 0.00 C ATOM 834 CD GLU A 56 -3.167 11.341 -19.096 1.00 0.00 C ATOM 835 OE1 GLU A 56 -4.002 11.900 -19.837 1.00 0.00 O ATOM 836 OE2 GLU A 56 -2.023 11.796 -18.888 1.00 0.00 O ATOM 0 H GLU A 56 -3.214 6.825 -18.254 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.544 8.409 -18.229 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.884 8.392 -19.595 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.140 9.349 -20.355 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.457 10.209 -17.818 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.770 9.744 -17.729 1.00 0.00 H new ATOM 958 N THR A 64 -20.767 2.409 -29.308 1.00 0.00 N ATOM 959 CA THR A 64 -21.300 1.648 -30.432 1.00 0.00 C ATOM 960 C THR A 64 -22.530 2.329 -31.022 1.00 0.00 C ATOM 961 O THR A 64 -23.462 2.686 -30.301 1.00 0.00 O ATOM 962 CB THR A 64 -21.674 0.214 -30.012 1.00 0.00 C ATOM 963 OG1 THR A 64 -20.560 -0.413 -29.367 1.00 0.00 O ATOM 964 CG2 THR A 64 -22.097 -0.610 -31.219 1.00 0.00 C ATOM 0 HA THR A 64 -20.514 1.605 -31.186 1.00 0.00 H new ATOM 0 HB THR A 64 -22.512 0.269 -29.317 1.00 0.00 H new ATOM 0 HG1 THR A 64 -20.806 -1.324 -29.102 1.00 0.00 H new ATOM 0 HG21 THR A 64 -22.356 -1.619 -30.898 1.00 0.00 H new ATOM 0 HG22 THR A 64 -22.963 -0.146 -31.691 1.00 0.00 H new ATOM 0 HG23 THR A 64 -21.275 -0.657 -31.934 1.00 0.00 H new ATOM 972 N CYS A 65 -22.527 2.506 -32.339 1.00 0.00 N ATOM 973 CA CYS A 65 -23.642 3.144 -33.028 1.00 0.00 C ATOM 974 C CYS A 65 -24.915 2.315 -32.886 1.00 0.00 C ATOM 975 O CYS A 65 -24.864 1.130 -32.553 1.00 0.00 O ATOM 976 CB CYS A 65 -23.310 3.340 -34.509 1.00 0.00 C ATOM 977 SG CYS A 65 -24.721 3.889 -35.521 1.00 0.00 S ATOM 0 H CYS A 65 -21.764 2.216 -32.951 1.00 0.00 H new ATOM 0 HA CYS A 65 -23.810 4.118 -32.569 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -22.507 4.072 -34.597 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -22.931 2.401 -34.913 1.00 0.00 H new ATOM 0 HG CYS A 65 -24.642 5.172 -35.716 1.00 0.00 H new ATOM 982 N HIS A 66 -26.057 2.946 -33.142 1.00 0.00 N ATOM 983 CA HIS A 66 -27.344 2.266 -33.043 1.00 0.00 C ATOM 984 C HIS A 66 -27.876 1.908 -34.428 1.00 0.00 C ATOM 985 O HIS A 66 -28.471 0.847 -34.620 1.00 0.00 O ATOM 986 CB HIS A 66 -28.355 3.147 -32.308 1.00 0.00 C ATOM 987 CG HIS A 66 -28.178 3.147 -30.821 1.00 0.00 C ATOM 988 ND1 HIS A 66 -28.042 4.301 -30.079 1.00 0.00 N ATOM 989 CD2 HIS A 66 -28.118 2.124 -29.936 1.00 0.00 C ATOM 990 CE1 HIS A 66 -27.904 3.989 -28.803 1.00 0.00 C ATOM 991 NE2 HIS A 66 -27.947 2.674 -28.689 1.00 0.00 N ATOM 0 H HIS A 66 -26.117 3.926 -33.419 1.00 0.00 H new ATOM 0 HA HIS A 66 -27.199 1.345 -32.479 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -28.269 4.169 -32.676 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -29.363 2.806 -32.546 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -28.191 1.072 -30.167 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -27.778 4.690 -27.991 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -27.866 2.152 -27.817 1.00 0.00 H new ATOM 999 N HIS A 67 -27.660 2.800 -35.389 1.00 0.00 N ATOM 1000 CA HIS A 67 -28.118 2.578 -36.756 1.00 0.00 C ATOM 1001 C HIS A 67 -27.474 1.328 -37.348 1.00 0.00 C ATOM 1002 O HIS A 67 -28.162 0.368 -37.698 1.00 0.00 O ATOM 1003 CB HIS A 67 -27.798 3.792 -37.627 1.00 0.00 C ATOM 1004 CG HIS A 67 -28.657 4.984 -37.333 1.00 0.00 C ATOM 1005 ND1 HIS A 67 -29.557 5.505 -38.239 1.00 0.00 N ATOM 1006 CD2 HIS A 67 -28.751 5.755 -36.225 1.00 0.00 C ATOM 1007 CE1 HIS A 67 -30.166 6.546 -37.701 1.00 0.00 C ATOM 1008 NE2 HIS A 67 -29.695 6.719 -36.479 1.00 0.00 N ATOM 0 H HIS A 67 -27.171 3.684 -35.247 1.00 0.00 H new ATOM 0 HA HIS A 67 -29.198 2.433 -36.732 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -26.752 4.065 -37.486 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -27.917 3.518 -38.675 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -28.188 5.635 -35.311 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -30.921 7.153 -38.179 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -29.985 7.450 -35.830 1.00 0.00 H new ATOM 1016 N CYS A 68 -26.150 1.346 -37.459 1.00 0.00 N ATOM 1017 CA CYS A 68 -25.412 0.216 -38.010 1.00 0.00 C ATOM 1018 C CYS A 68 -24.783 -0.617 -36.897 1.00 0.00 C ATOM 1019 O CYS A 68 -24.901 -1.842 -36.881 1.00 0.00 O ATOM 1020 CB CYS A 68 -24.327 0.708 -38.970 1.00 0.00 C ATOM 1021 SG CYS A 68 -23.072 1.774 -38.190 1.00 0.00 S ATOM 0 H CYS A 68 -25.566 2.132 -37.174 1.00 0.00 H new ATOM 0 HA CYS A 68 -26.114 -0.413 -38.558 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -23.830 -0.155 -39.413 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -24.799 1.257 -39.785 1.00 0.00 H new ATOM 0 HG CYS A 68 -23.629 2.490 -37.258 1.00 0.00 H new ATOM 1026 N GLY A 69 -24.114 0.057 -35.966 1.00 0.00 N ATOM 1027 CA GLY A 69 -23.476 -0.637 -34.863 1.00 0.00 C ATOM 1028 C GLY A 69 -21.964 -0.540 -34.913 1.00 0.00 C ATOM 1029 O GLY A 69 -21.261 -1.387 -34.362 1.00 0.00 O ATOM 0 H GLY A 69 -24.003 1.071 -35.956 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -23.833 -0.221 -33.921 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -23.770 -1.686 -34.879 1.00 0.00 H new ATOM 1033 N LYS A 70 -21.461 0.495 -35.578 1.00 0.00 N ATOM 1034 CA LYS A 70 -20.022 0.701 -35.700 1.00 0.00 C ATOM 1035 C LYS A 70 -19.384 0.906 -34.329 1.00 0.00 C ATOM 1036 O LYS A 70 -20.047 1.334 -33.385 1.00 0.00 O ATOM 1037 CB LYS A 70 -19.733 1.907 -36.595 1.00 0.00 C ATOM 1038 CG LYS A 70 -18.414 1.808 -37.342 1.00 0.00 C ATOM 1039 CD LYS A 70 -17.943 3.170 -37.825 1.00 0.00 C ATOM 1040 CE LYS A 70 -16.689 3.055 -38.678 1.00 0.00 C ATOM 1041 NZ LYS A 70 -17.008 2.701 -40.088 1.00 0.00 N ATOM 0 H LYS A 70 -22.029 1.205 -36.041 1.00 0.00 H new ATOM 0 HA LYS A 70 -19.589 -0.191 -36.153 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -20.542 2.015 -37.317 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -19.728 2.810 -35.984 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -17.658 1.371 -36.690 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -18.527 1.138 -38.194 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -18.735 3.646 -38.403 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -17.743 3.813 -36.967 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -16.146 4.000 -38.655 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -16.029 2.298 -38.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -16.127 2.632 -40.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -17.504 1.787 -40.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -17.617 3.436 -40.501 1.00 0.00 H new ATOM 1055 N GLN A 71 -18.095 0.599 -34.230 1.00 0.00 N ATOM 1056 CA GLN A 71 -17.368 0.752 -32.975 1.00 0.00 C ATOM 1057 C GLN A 71 -16.059 1.503 -33.192 1.00 0.00 C ATOM 1058 O GLN A 71 -15.080 0.938 -33.682 1.00 0.00 O ATOM 1059 CB GLN A 71 -17.087 -0.618 -32.355 1.00 0.00 C ATOM 1060 CG GLN A 71 -18.238 -1.156 -31.520 1.00 0.00 C ATOM 1061 CD GLN A 71 -17.771 -2.053 -30.391 1.00 0.00 C ATOM 1062 OE1 GLN A 71 -17.159 -3.095 -30.623 1.00 0.00 O ATOM 1063 NE2 GLN A 71 -18.059 -1.651 -29.158 1.00 0.00 N ATOM 0 H GLN A 71 -17.533 0.243 -35.003 1.00 0.00 H new ATOM 0 HA GLN A 71 -17.989 1.332 -32.292 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -16.863 -1.329 -33.151 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -16.197 -0.549 -31.730 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -18.802 -0.321 -31.105 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -18.919 -1.713 -32.163 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -18.569 -0.780 -29.012 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -17.770 -2.214 -28.358 1.00 0.00 H new ATOM 1072 N LEU A 72 -16.048 2.780 -32.825 1.00 0.00 N ATOM 1073 CA LEU A 72 -14.858 3.610 -32.980 1.00 0.00 C ATOM 1074 C LEU A 72 -14.282 3.993 -31.621 1.00 0.00 C ATOM 1075 O LEU A 72 -15.017 4.159 -30.648 1.00 0.00 O ATOM 1076 CB LEU A 72 -15.193 4.871 -33.779 1.00 0.00 C ATOM 1077 CG LEU A 72 -15.338 4.689 -35.290 1.00 0.00 C ATOM 1078 CD1 LEU A 72 -15.550 6.032 -35.971 1.00 0.00 C ATOM 1079 CD2 LEU A 72 -14.115 3.986 -35.862 1.00 0.00 C ATOM 0 H LEU A 72 -16.849 3.263 -32.418 1.00 0.00 H new ATOM 0 HA LEU A 72 -14.109 3.032 -33.522 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -16.124 5.285 -33.392 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -14.414 5.611 -33.595 1.00 0.00 H new ATOM 0 HG LEU A 72 -16.212 4.066 -35.480 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -15.651 5.883 -37.046 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -16.456 6.498 -35.583 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -14.695 6.679 -35.773 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -14.235 3.865 -36.939 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -13.225 4.583 -35.661 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -14.007 3.006 -35.396 1.00 0.00 H new ATOM 1091 N ARG A 73 -12.961 4.135 -31.563 1.00 0.00 N ATOM 1092 CA ARG A 73 -12.286 4.500 -30.323 1.00 0.00 C ATOM 1093 C ARG A 73 -12.551 5.960 -29.970 1.00 0.00 C ATOM 1094 O ARG A 73 -12.525 6.341 -28.799 1.00 0.00 O ATOM 1095 CB ARG A 73 -10.780 4.259 -30.448 1.00 0.00 C ATOM 1096 CG ARG A 73 -10.130 5.038 -31.580 1.00 0.00 C ATOM 1097 CD ARG A 73 -8.615 5.043 -31.455 1.00 0.00 C ATOM 1098 NE ARG A 73 -8.015 6.206 -32.103 1.00 0.00 N ATOM 1099 CZ ARG A 73 -6.731 6.283 -32.432 1.00 0.00 C ATOM 1100 NH1 ARG A 73 -5.915 5.270 -32.175 1.00 0.00 N ATOM 1101 NH2 ARG A 73 -6.260 7.376 -33.020 1.00 0.00 N ATOM 0 H ARG A 73 -12.338 4.003 -32.360 1.00 0.00 H new ATOM 0 HA ARG A 73 -12.682 3.873 -29.524 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -10.298 4.530 -29.509 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -10.603 3.195 -30.602 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -10.416 4.599 -32.536 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -10.500 6.063 -31.577 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -8.338 5.033 -30.401 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -8.212 4.133 -31.899 1.00 0.00 H new ATOM 0 HE ARG A 73 -8.615 7.003 -32.315 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -6.273 4.429 -31.723 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -4.929 5.332 -32.429 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -6.885 8.157 -33.219 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -5.273 7.434 -33.272 1.00 0.00 H new ATOM 1115 N SER A 74 -12.805 6.774 -30.989 1.00 0.00 N ATOM 1116 CA SER A 74 -13.070 8.194 -30.787 1.00 0.00 C ATOM 1117 C SER A 74 -14.518 8.530 -31.128 1.00 0.00 C ATOM 1118 O SER A 74 -15.146 7.863 -31.952 1.00 0.00 O ATOM 1119 CB SER A 74 -12.123 9.038 -31.643 1.00 0.00 C ATOM 1120 OG SER A 74 -12.246 10.415 -31.331 1.00 0.00 O ATOM 0 H SER A 74 -12.833 6.475 -31.964 1.00 0.00 H new ATOM 0 HA SER A 74 -12.900 8.424 -29.735 1.00 0.00 H new ATOM 0 HB2 SER A 74 -11.095 8.715 -31.480 1.00 0.00 H new ATOM 0 HB3 SER A 74 -12.343 8.880 -32.699 1.00 0.00 H new ATOM 0 HG SER A 74 -11.630 10.933 -31.890 1.00 0.00 H new ATOM 1126 N LEU A 75 -15.044 9.569 -30.488 1.00 0.00 N ATOM 1127 CA LEU A 75 -16.419 9.995 -30.722 1.00 0.00 C ATOM 1128 C LEU A 75 -16.522 10.827 -31.997 1.00 0.00 C ATOM 1129 O LEU A 75 -17.447 10.654 -32.790 1.00 0.00 O ATOM 1130 CB LEU A 75 -16.933 10.804 -29.530 1.00 0.00 C ATOM 1131 CG LEU A 75 -18.450 10.827 -29.339 1.00 0.00 C ATOM 1132 CD1 LEU A 75 -18.916 9.577 -28.609 1.00 0.00 C ATOM 1133 CD2 LEU A 75 -18.873 12.078 -28.582 1.00 0.00 C ATOM 0 H LEU A 75 -14.539 10.132 -29.803 1.00 0.00 H new ATOM 0 HA LEU A 75 -17.034 9.103 -30.841 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -16.479 10.405 -28.623 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -16.585 11.831 -29.636 1.00 0.00 H new ATOM 0 HG LEU A 75 -18.920 10.844 -30.322 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -19.998 9.612 -28.482 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -18.647 8.695 -29.190 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -18.438 9.527 -27.631 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -19.956 12.078 -28.455 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -18.393 12.091 -27.604 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -18.574 12.962 -29.145 1.00 0.00 H new ATOM 1145 N ALA A 76 -15.564 11.728 -32.188 1.00 0.00 N ATOM 1146 CA ALA A 76 -15.544 12.583 -33.369 1.00 0.00 C ATOM 1147 C ALA A 76 -15.670 11.759 -34.646 1.00 0.00 C ATOM 1148 O ALA A 76 -16.702 11.787 -35.315 1.00 0.00 O ATOM 1149 CB ALA A 76 -14.269 13.413 -33.398 1.00 0.00 C ATOM 0 H ALA A 76 -14.792 11.885 -31.540 1.00 0.00 H new ATOM 0 HA ALA A 76 -16.401 13.255 -33.315 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -14.267 14.047 -34.285 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -14.221 14.037 -32.506 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -13.404 12.750 -33.424 1.00 0.00 H new ATOM 1155 N GLY A 77 -14.612 11.025 -34.979 1.00 0.00 N ATOM 1156 CA GLY A 77 -14.626 10.205 -36.175 1.00 0.00 C ATOM 1157 C GLY A 77 -15.929 9.450 -36.346 1.00 0.00 C ATOM 1158 O GLY A 77 -16.412 9.278 -37.465 1.00 0.00 O ATOM 0 H GLY A 77 -13.746 10.984 -34.441 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -14.459 10.837 -37.047 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -13.801 9.494 -36.134 1.00 0.00 H new ATOM 1162 N MET A 78 -16.500 8.998 -35.235 1.00 0.00 N ATOM 1163 CA MET A 78 -17.755 8.257 -35.267 1.00 0.00 C ATOM 1164 C MET A 78 -18.908 9.159 -35.696 1.00 0.00 C ATOM 1165 O MET A 78 -19.589 8.887 -36.685 1.00 0.00 O ATOM 1166 CB MET A 78 -18.050 7.650 -33.894 1.00 0.00 C ATOM 1167 CG MET A 78 -19.520 7.328 -33.675 1.00 0.00 C ATOM 1168 SD MET A 78 -19.853 6.699 -32.018 1.00 0.00 S ATOM 1169 CE MET A 78 -19.256 5.017 -32.168 1.00 0.00 C ATOM 0 H MET A 78 -16.113 9.132 -34.301 1.00 0.00 H new ATOM 0 HA MET A 78 -17.655 7.453 -35.997 1.00 0.00 H new ATOM 0 HB2 MET A 78 -17.465 6.738 -33.776 1.00 0.00 H new ATOM 0 HB3 MET A 78 -17.719 8.343 -33.121 1.00 0.00 H new ATOM 0 HG2 MET A 78 -20.114 8.226 -33.845 1.00 0.00 H new ATOM 0 HG3 MET A 78 -19.840 6.590 -34.411 1.00 0.00 H new ATOM 0 HE1 MET A 78 -20.002 4.329 -31.769 1.00 0.00 H new ATOM 0 HE2 MET A 78 -19.075 4.787 -33.218 1.00 0.00 H new ATOM 0 HE3 MET A 78 -18.327 4.909 -31.608 1.00 0.00 H new ATOM 1179 N LYS A 79 -19.122 10.235 -34.946 1.00 0.00 N ATOM 1180 CA LYS A 79 -20.192 11.179 -35.247 1.00 0.00 C ATOM 1181 C LYS A 79 -20.243 11.482 -36.741 1.00 0.00 C ATOM 1182 O LYS A 79 -21.273 11.912 -37.262 1.00 0.00 O ATOM 1183 CB LYS A 79 -19.993 12.475 -34.459 1.00 0.00 C ATOM 1184 CG LYS A 79 -20.471 12.391 -33.020 1.00 0.00 C ATOM 1185 CD LYS A 79 -20.252 13.701 -32.282 1.00 0.00 C ATOM 1186 CE LYS A 79 -18.780 13.927 -31.973 1.00 0.00 C ATOM 1187 NZ LYS A 79 -18.580 15.051 -31.016 1.00 0.00 N ATOM 0 H LYS A 79 -18.568 10.475 -34.124 1.00 0.00 H new ATOM 0 HA LYS A 79 -21.138 10.725 -34.953 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -18.935 12.736 -34.467 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -20.524 13.282 -34.963 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -21.530 12.135 -33.002 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -19.941 11.590 -32.506 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -20.629 14.527 -32.885 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -20.823 13.697 -31.354 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -18.352 13.015 -31.557 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -18.243 14.138 -32.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -17.564 15.173 -30.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -18.965 15.927 -31.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -19.071 14.839 -30.124 1.00 0.00 H new ATOM 1201 N TYR A 80 -19.127 11.256 -37.425 1.00 0.00 N ATOM 1202 CA TYR A 80 -19.046 11.506 -38.859 1.00 0.00 C ATOM 1203 C TYR A 80 -19.523 10.293 -39.652 1.00 0.00 C ATOM 1204 O TYR A 80 -20.207 10.430 -40.667 1.00 0.00 O ATOM 1205 CB TYR A 80 -17.611 11.857 -39.256 1.00 0.00 C ATOM 1206 CG TYR A 80 -17.505 12.550 -40.596 1.00 0.00 C ATOM 1207 CD1 TYR A 80 -17.604 13.932 -40.695 1.00 0.00 C ATOM 1208 CD2 TYR A 80 -17.307 11.822 -41.763 1.00 0.00 C ATOM 1209 CE1 TYR A 80 -17.509 14.570 -41.917 1.00 0.00 C ATOM 1210 CE2 TYR A 80 -17.209 12.451 -42.989 1.00 0.00 C ATOM 1211 CZ TYR A 80 -17.311 13.825 -43.061 1.00 0.00 C ATOM 1212 OH TYR A 80 -17.215 14.455 -44.280 1.00 0.00 O ATOM 0 H TYR A 80 -18.266 10.900 -37.010 1.00 0.00 H new ATOM 0 HA TYR A 80 -19.697 12.348 -39.093 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -17.178 12.499 -38.489 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -17.016 10.944 -39.281 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -17.758 14.518 -39.801 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -17.228 10.746 -41.711 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -17.589 15.645 -41.976 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -17.053 11.870 -43.886 1.00 0.00 H new ATOM 0 HH TYR A 80 -17.075 13.787 -44.983 1.00 0.00 H new ATOM 1222 N HIS A 81 -19.156 9.105 -39.182 1.00 0.00 N ATOM 1223 CA HIS A 81 -19.547 7.867 -39.845 1.00 0.00 C ATOM 1224 C HIS A 81 -21.048 7.847 -40.120 1.00 0.00 C ATOM 1225 O HIS A 81 -21.498 7.294 -41.123 1.00 0.00 O ATOM 1226 CB HIS A 81 -19.158 6.661 -38.990 1.00 0.00 C ATOM 1227 CG HIS A 81 -20.242 6.212 -38.059 1.00 0.00 C ATOM 1228 ND1 HIS A 81 -20.086 6.165 -36.689 1.00 0.00 N ATOM 1229 CD2 HIS A 81 -21.504 5.790 -38.307 1.00 0.00 C ATOM 1230 CE1 HIS A 81 -21.204 5.732 -36.136 1.00 0.00 C ATOM 1231 NE2 HIS A 81 -22.081 5.498 -37.096 1.00 0.00 N ATOM 0 H HIS A 81 -18.588 8.974 -38.345 1.00 0.00 H new ATOM 0 HA HIS A 81 -19.020 7.813 -40.798 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -18.888 5.833 -39.646 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -18.271 6.910 -38.408 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -21.970 5.700 -39.277 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -21.373 5.593 -35.078 1.00 0.00 H new ATOM 0 HE2 HIS A 81 -23.032 5.156 -36.960 1.00 0.00 H new ATOM 1239 N VAL A 82 -21.817 8.454 -39.221 1.00 0.00 N ATOM 1240 CA VAL A 82 -23.266 8.507 -39.367 1.00 0.00 C ATOM 1241 C VAL A 82 -23.666 9.322 -40.592 1.00 0.00 C ATOM 1242 O VAL A 82 -24.566 8.938 -41.339 1.00 0.00 O ATOM 1243 CB VAL A 82 -23.934 9.114 -38.119 1.00 0.00 C ATOM 1244 CG1 VAL A 82 -25.427 9.299 -38.348 1.00 0.00 C ATOM 1245 CG2 VAL A 82 -23.677 8.242 -36.900 1.00 0.00 C ATOM 0 H VAL A 82 -21.460 8.916 -38.384 1.00 0.00 H new ATOM 0 HA VAL A 82 -23.609 7.480 -39.490 1.00 0.00 H new ATOM 0 HB VAL A 82 -23.495 10.095 -37.935 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -25.881 9.729 -37.455 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -25.585 9.968 -39.194 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -25.885 8.333 -38.559 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -24.156 8.686 -36.027 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -24.087 7.247 -37.072 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -22.604 8.167 -36.726 1.00 0.00 H new ATOM 1255 N MET A 83 -22.992 10.450 -40.791 1.00 0.00 N ATOM 1256 CA MET A 83 -23.276 11.319 -41.927 1.00 0.00 C ATOM 1257 C MET A 83 -22.565 10.824 -43.182 1.00 0.00 C ATOM 1258 O MET A 83 -22.387 11.573 -44.142 1.00 0.00 O ATOM 1259 CB MET A 83 -22.848 12.755 -41.617 1.00 0.00 C ATOM 1260 CG MET A 83 -23.831 13.505 -40.732 1.00 0.00 C ATOM 1261 SD MET A 83 -23.156 15.053 -40.101 1.00 0.00 S ATOM 1262 CE MET A 83 -22.010 14.445 -38.866 1.00 0.00 C ATOM 0 H MET A 83 -22.246 10.783 -40.181 1.00 0.00 H new ATOM 0 HA MET A 83 -24.351 11.299 -42.108 1.00 0.00 H new ATOM 0 HB2 MET A 83 -21.873 12.738 -41.130 1.00 0.00 H new ATOM 0 HB3 MET A 83 -22.726 13.299 -42.553 1.00 0.00 H new ATOM 0 HG2 MET A 83 -24.738 13.713 -41.299 1.00 0.00 H new ATOM 0 HG3 MET A 83 -24.117 12.870 -39.894 1.00 0.00 H new ATOM 0 HE1 MET A 83 -21.673 15.274 -38.243 1.00 0.00 H new ATOM 0 HE2 MET A 83 -22.507 13.702 -38.243 1.00 0.00 H new ATOM 0 HE3 MET A 83 -21.152 13.989 -39.359 1.00 0.00 H new ATOM 1272 N ALA A 84 -22.160 9.558 -43.167 1.00 0.00 N ATOM 1273 CA ALA A 84 -21.470 8.963 -44.304 1.00 0.00 C ATOM 1274 C ALA A 84 -22.296 7.841 -44.922 1.00 0.00 C ATOM 1275 O ALA A 84 -22.323 7.675 -46.141 1.00 0.00 O ATOM 1276 CB ALA A 84 -20.104 8.444 -43.880 1.00 0.00 C ATOM 0 H ALA A 84 -22.298 8.925 -42.379 1.00 0.00 H new ATOM 0 HA ALA A 84 -21.334 9.737 -45.060 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -19.600 8.002 -44.739 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -19.506 9.269 -43.493 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -20.227 7.689 -43.104 1.00 0.00 H new ATOM 1282 N ASN A 85 -22.970 7.072 -44.073 1.00 0.00 N ATOM 1283 CA ASN A 85 -23.797 5.963 -44.536 1.00 0.00 C ATOM 1284 C ASN A 85 -25.261 6.188 -44.173 1.00 0.00 C ATOM 1285 O ASN A 85 -26.162 5.650 -44.818 1.00 0.00 O ATOM 1286 CB ASN A 85 -23.306 4.646 -43.931 1.00 0.00 C ATOM 1287 CG ASN A 85 -21.793 4.546 -43.913 1.00 0.00 C ATOM 1288 OD1 ASN A 85 -21.189 3.950 -44.805 1.00 0.00 O ATOM 1289 ND2 ASN A 85 -21.174 5.130 -42.894 1.00 0.00 N ATOM 0 H ASN A 85 -22.960 7.196 -43.061 1.00 0.00 H new ATOM 0 HA ASN A 85 -23.715 5.909 -45.622 1.00 0.00 H new ATOM 0 HB2 ASN A 85 -23.686 4.553 -42.913 1.00 0.00 H new ATOM 0 HB3 ASN A 85 -23.716 3.812 -44.501 1.00 0.00 H new ATOM 0 HD21 ASN A 85 -20.157 5.096 -42.828 1.00 0.00 H new ATOM 0 HD22 ASN A 85 -21.716 5.613 -42.177 1.00 0.00 H new ATOM 1296 N HIS A 86 -25.492 6.988 -43.137 1.00 0.00 N ATOM 1297 CA HIS A 86 -26.848 7.286 -42.688 1.00 0.00 C ATOM 1298 C HIS A 86 -27.265 8.691 -43.113 1.00 0.00 C ATOM 1299 O HIS A 86 -26.811 9.682 -42.544 1.00 0.00 O ATOM 1300 CB HIS A 86 -26.946 7.151 -41.168 1.00 0.00 C ATOM 1301 CG HIS A 86 -26.249 5.940 -40.628 1.00 0.00 C ATOM 1302 ND1 HIS A 86 -26.172 4.747 -41.315 1.00 0.00 N ATOM 1303 CD2 HIS A 86 -25.593 5.743 -39.461 1.00 0.00 C ATOM 1304 CE1 HIS A 86 -25.500 3.868 -40.593 1.00 0.00 C ATOM 1305 NE2 HIS A 86 -25.138 4.448 -39.463 1.00 0.00 N ATOM 0 H HIS A 86 -24.758 7.442 -42.593 1.00 0.00 H new ATOM 0 HA HIS A 86 -27.524 6.569 -43.154 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -26.521 8.041 -40.704 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -27.997 7.113 -40.882 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -25.453 6.470 -38.674 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -25.284 2.849 -40.878 1.00 0.00 H new ATOM 0 HE2 HIS A 86 -24.606 4.005 -38.713 1.00 0.00 H new