USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 452 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 48 TYR OH : rot -39:sc= -0.224 USER MOD Set 1.2: A 50 CYS SG : rot 130:sc= -1.05 USER MOD Set 1.3: A 53 CYS SG : rot -113:sc= -1.67! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -5.8! C(o=-10!,f=-14!) USER MOD Set 1.5: A 75 CYS SG : rot -175:sc= -1.28 USER MOD Set 2.1: A 35 HIS : no HD1:sc= -1.92! C(o=-5!,f=-16!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -2.63 K(o=-5,f=-6.8) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -0.569 USER MOD Set 2.4: A 67 CYS SG : rot 155:sc= 0.0681! USER MOD Set 3.1: A 32 HIS : no HE2:sc= -11.5! C(o=-11!,f=-15!) USER MOD Set 3.2: A 52 LYS NZ :NH3+ -138:sc= 0.445 (180deg=0.00345) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 154:sc= -0.0973 (180deg=-0.501) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 53:sc= 1.14 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 99:sc= 1.69 USER MOD Single : A 62 TYR OH : rot 14:sc= 0.494 USER MOD Single : A 63 HIS :FLIP no HD1:sc= -1.43 F(o=-2.3!,f=-1.4) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.681 -2.424 9.871 1.00 0.00 N ATOM 257 CA TYR A 19 -9.683 -1.221 9.048 1.00 0.00 C ATOM 258 C TYR A 19 -11.065 -0.972 8.451 1.00 0.00 C ATOM 259 O TYR A 19 -11.574 0.149 8.481 1.00 0.00 O ATOM 260 CB TYR A 19 -8.646 -1.340 7.930 1.00 0.00 C ATOM 261 CG TYR A 19 -7.247 -1.619 8.430 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.762 -1.005 9.578 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.409 -2.498 7.754 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.484 -1.257 10.037 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.130 -2.757 8.207 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.672 -2.133 9.348 1.00 0.00 C ATOM 267 OH TYR A 19 -3.398 -2.388 9.804 1.00 0.00 O ATOM 0 HA TYR A 19 -9.424 -0.375 9.685 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.946 -2.138 7.251 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.639 -0.416 7.352 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.395 -0.319 10.121 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.764 -2.987 6.859 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.122 -0.771 10.931 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.493 -3.444 7.671 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.958 -3.028 9.206 1.00 0.00 H new ATOM 277 N ASP A 20 -11.667 -2.025 7.910 1.00 0.00 N ATOM 278 CA ASP A 20 -12.991 -1.923 7.307 1.00 0.00 C ATOM 279 C ASP A 20 -13.964 -1.220 8.248 1.00 0.00 C ATOM 280 O ASP A 20 -14.827 -0.461 7.808 1.00 0.00 O ATOM 281 CB ASP A 20 -13.521 -3.313 6.951 1.00 0.00 C ATOM 282 CG ASP A 20 -12.805 -3.918 5.760 1.00 0.00 C ATOM 283 OD1 ASP A 20 -12.504 -3.171 4.806 1.00 0.00 O ATOM 284 OD2 ASP A 20 -12.545 -5.140 5.782 1.00 0.00 O ATOM 0 H ASP A 20 -11.259 -2.959 7.877 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.904 -1.331 6.396 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.410 -3.973 7.812 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.587 -3.248 6.735 1.00 0.00 H new ATOM 289 N GLU A 21 -13.818 -1.478 9.543 1.00 0.00 N ATOM 290 CA GLU A 21 -14.686 -0.871 10.545 1.00 0.00 C ATOM 291 C GLU A 21 -14.544 0.649 10.538 1.00 0.00 C ATOM 292 O GLU A 21 -15.473 1.371 10.902 1.00 0.00 O ATOM 293 CB GLU A 21 -14.358 -1.418 11.936 1.00 0.00 C ATOM 294 CG GLU A 21 -15.130 -0.739 13.055 1.00 0.00 C ATOM 295 CD GLU A 21 -14.958 -1.438 14.390 1.00 0.00 C ATOM 296 OE1 GLU A 21 -13.836 -1.908 14.672 1.00 0.00 O ATOM 297 OE2 GLU A 21 -15.945 -1.516 15.151 1.00 0.00 O ATOM 0 H GLU A 21 -13.107 -2.103 9.923 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.717 -1.124 10.297 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.570 -2.487 11.956 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.290 -1.302 12.120 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.798 0.295 13.145 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.189 -0.712 12.797 1.00 0.00 H new ATOM 304 N ILE A 22 -13.376 1.126 10.123 1.00 0.00 N ATOM 305 CA ILE A 22 -13.113 2.559 10.068 1.00 0.00 C ATOM 306 C ILE A 22 -13.682 3.174 8.794 1.00 0.00 C ATOM 307 O ILE A 22 -14.096 4.332 8.784 1.00 0.00 O ATOM 308 CB ILE A 22 -11.603 2.857 10.139 1.00 0.00 C ATOM 309 CG1 ILE A 22 -11.002 2.258 11.412 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.356 4.357 10.084 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.490 2.223 11.408 1.00 0.00 C ATOM 0 H ILE A 22 -12.597 0.542 9.820 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.604 3.004 10.934 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.116 2.397 9.279 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.342 2.836 12.271 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.380 1.244 11.540 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.285 4.551 10.135 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.753 4.757 9.151 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.853 4.839 10.926 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.134 1.786 12.341 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.142 1.620 10.569 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.103 3.237 11.311 1.00 0.00 H new ATOM 323 N ALA A 23 -13.700 2.389 7.722 1.00 0.00 N ATOM 324 CA ALA A 23 -14.222 2.855 6.443 1.00 0.00 C ATOM 325 C ALA A 23 -15.552 2.185 6.116 1.00 0.00 C ATOM 326 O ALA A 23 -15.854 1.915 4.953 1.00 0.00 O ATOM 327 CB ALA A 23 -13.212 2.597 5.335 1.00 0.00 C ATOM 0 H ALA A 23 -13.359 1.428 7.714 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.395 3.929 6.519 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.615 2.950 4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.286 3.128 5.556 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.010 1.528 5.268 1.00 0.00 H new ATOM 333 N LYS A 24 -16.344 1.918 7.149 1.00 0.00 N ATOM 334 CA LYS A 24 -17.643 1.279 6.972 1.00 0.00 C ATOM 335 C LYS A 24 -18.563 2.145 6.118 1.00 0.00 C ATOM 336 O LYS A 24 -19.261 1.643 5.236 1.00 0.00 O ATOM 337 CB LYS A 24 -18.293 1.013 8.332 1.00 0.00 C ATOM 338 CG LYS A 24 -17.680 -0.158 9.080 1.00 0.00 C ATOM 339 CD LYS A 24 -18.715 -0.884 9.923 1.00 0.00 C ATOM 340 CE LYS A 24 -19.065 -0.096 11.176 1.00 0.00 C ATOM 341 NZ LYS A 24 -20.249 -0.666 11.877 1.00 0.00 N ATOM 0 H LYS A 24 -16.109 2.134 8.118 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.486 0.330 6.459 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -18.210 1.909 8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.356 0.824 8.186 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.236 -0.854 8.368 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.874 0.200 9.720 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.616 -1.049 9.332 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.333 -1.866 10.204 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.210 -0.091 11.852 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.266 0.941 10.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.455 -0.101 12.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -21.071 -0.648 11.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.048 -1.648 12.155 1.00 0.00 H new ATOM 355 N ASP A 25 -18.559 3.446 6.384 1.00 0.00 N ATOM 356 CA ASP A 25 -19.392 4.382 5.637 1.00 0.00 C ATOM 357 C ASP A 25 -18.651 4.912 4.414 1.00 0.00 C ATOM 358 O ASP A 25 -19.265 5.235 3.397 1.00 0.00 O ATOM 359 CB ASP A 25 -19.818 5.546 6.534 1.00 0.00 C ATOM 360 CG ASP A 25 -20.772 6.495 5.836 1.00 0.00 C ATOM 361 OD1 ASP A 25 -21.393 6.082 4.834 1.00 0.00 O ATOM 362 OD2 ASP A 25 -20.897 7.652 6.291 1.00 0.00 O ATOM 0 H ASP A 25 -17.988 3.877 7.111 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.281 3.849 5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -20.293 5.153 7.433 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -18.933 6.096 6.856 1.00 0.00 H new ATOM 367 N TRP A 26 -17.330 4.999 4.520 1.00 0.00 N ATOM 368 CA TRP A 26 -16.506 5.491 3.422 1.00 0.00 C ATOM 369 C TRP A 26 -16.849 4.774 2.121 1.00 0.00 C ATOM 370 O TRP A 26 -16.781 3.548 2.023 1.00 0.00 O ATOM 371 CB TRP A 26 -15.023 5.304 3.747 1.00 0.00 C ATOM 372 CG TRP A 26 -14.616 5.930 5.046 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.438 6.508 5.970 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.285 6.044 5.562 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.699 6.974 7.031 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.376 6.701 6.805 1.00 0.00 C ATOM 377 CE3 TRP A 26 -12.027 5.653 5.098 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.256 6.975 7.585 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.916 5.926 5.873 1.00 0.00 C ATOM 380 CH2 TRP A 26 -11.036 6.581 7.106 1.00 0.00 C ATOM 0 H TRP A 26 -16.807 4.735 5.355 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.711 6.554 3.294 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.797 4.238 3.779 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.425 5.732 2.942 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.511 6.587 5.880 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.075 7.446 7.853 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.924 5.146 4.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.347 7.481 8.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.938 5.629 5.522 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.149 6.779 7.689 1.00 0.00 H new ATOM 391 N PRO A 27 -17.225 5.553 1.096 1.00 0.00 N ATOM 392 CA PRO A 27 -17.585 5.013 -0.219 1.00 0.00 C ATOM 393 C PRO A 27 -16.380 4.448 -0.963 1.00 0.00 C ATOM 394 O PRO A 27 -15.237 4.807 -0.678 1.00 0.00 O ATOM 395 CB PRO A 27 -18.149 6.228 -0.959 1.00 0.00 C ATOM 396 CG PRO A 27 -17.510 7.402 -0.302 1.00 0.00 C ATOM 397 CD PRO A 27 -17.328 7.021 1.141 1.00 0.00 C ATOM 0 HA PRO A 27 -18.286 4.182 -0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.910 6.190 -2.022 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.235 6.272 -0.878 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.553 7.636 -0.767 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.136 8.290 -0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.432 7.474 1.566 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.170 7.346 1.752 1.00 0.00 H new ATOM 405 N LYS A 28 -16.642 3.563 -1.918 1.00 0.00 N ATOM 406 CA LYS A 28 -15.580 2.949 -2.706 1.00 0.00 C ATOM 407 C LYS A 28 -15.086 3.902 -3.790 1.00 0.00 C ATOM 408 O LYS A 28 -13.899 3.926 -4.116 1.00 0.00 O ATOM 409 CB LYS A 28 -16.075 1.648 -3.342 1.00 0.00 C ATOM 410 CG LYS A 28 -15.891 0.429 -2.455 1.00 0.00 C ATOM 411 CD LYS A 28 -14.423 0.066 -2.303 1.00 0.00 C ATOM 412 CE LYS A 28 -13.949 -0.829 -3.438 1.00 0.00 C ATOM 413 NZ LYS A 28 -12.637 -1.463 -3.133 1.00 0.00 N ATOM 0 H LYS A 28 -17.582 3.254 -2.165 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.749 2.726 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.132 1.752 -3.587 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.545 1.487 -4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.322 0.624 -1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.434 -0.416 -2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.823 0.976 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.269 -0.441 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.692 -1.604 -3.624 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.865 -0.242 -4.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.348 -2.065 -3.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.921 -0.724 -2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.723 -2.044 -2.275 1.00 0.00 H new ATOM 427 N LYS A 29 -16.004 4.686 -4.344 1.00 0.00 N ATOM 428 CA LYS A 29 -15.663 5.643 -5.390 1.00 0.00 C ATOM 429 C LYS A 29 -16.074 7.057 -4.990 1.00 0.00 C ATOM 430 O LYS A 29 -17.255 7.332 -4.775 1.00 0.00 O ATOM 431 CB LYS A 29 -16.341 5.256 -6.706 1.00 0.00 C ATOM 432 CG LYS A 29 -15.568 4.225 -7.509 1.00 0.00 C ATOM 433 CD LYS A 29 -14.535 4.881 -8.410 1.00 0.00 C ATOM 434 CE LYS A 29 -14.271 4.047 -9.655 1.00 0.00 C ATOM 435 NZ LYS A 29 -15.464 3.988 -10.545 1.00 0.00 N ATOM 0 H LYS A 29 -16.991 4.678 -4.086 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.582 5.623 -5.526 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.336 4.865 -6.491 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.474 6.151 -7.313 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.072 3.531 -6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.260 3.640 -8.114 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.882 5.872 -8.702 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.605 5.018 -7.859 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.429 4.469 -10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.986 3.037 -9.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.158 3.819 -11.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.088 3.214 -10.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.980 4.889 -10.494 1.00 0.00 H new ATOM 449 N VAL A 30 -15.094 7.949 -4.892 1.00 0.00 N ATOM 450 CA VAL A 30 -15.355 9.334 -4.521 1.00 0.00 C ATOM 451 C VAL A 30 -14.946 10.289 -5.636 1.00 0.00 C ATOM 452 O VAL A 30 -13.949 10.067 -6.324 1.00 0.00 O ATOM 453 CB VAL A 30 -14.607 9.719 -3.230 1.00 0.00 C ATOM 454 CG1 VAL A 30 -13.105 9.584 -3.423 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.974 11.133 -2.805 1.00 0.00 C ATOM 0 H VAL A 30 -14.111 7.737 -5.065 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.428 9.419 -4.350 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.909 9.035 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.593 9.860 -2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.862 8.552 -3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.781 10.243 -4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.437 11.389 -1.892 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.701 11.833 -3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -16.047 11.191 -2.624 1.00 0.00 H new ATOM 465 N LYS A 31 -15.722 11.353 -5.811 1.00 0.00 N ATOM 466 CA LYS A 31 -15.441 12.345 -6.842 1.00 0.00 C ATOM 467 C LYS A 31 -14.782 13.583 -6.241 1.00 0.00 C ATOM 468 O LYS A 31 -15.462 14.534 -5.854 1.00 0.00 O ATOM 469 CB LYS A 31 -16.731 12.741 -7.563 1.00 0.00 C ATOM 470 CG LYS A 31 -16.496 13.429 -8.897 1.00 0.00 C ATOM 471 CD LYS A 31 -17.614 13.132 -9.882 1.00 0.00 C ATOM 472 CE LYS A 31 -17.175 13.387 -11.316 1.00 0.00 C ATOM 473 NZ LYS A 31 -16.581 12.172 -11.939 1.00 0.00 N ATOM 0 H LYS A 31 -16.552 11.551 -5.251 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.752 11.900 -7.560 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.335 11.848 -7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.309 13.404 -6.919 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.421 14.506 -8.744 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.545 13.100 -9.315 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.928 12.094 -9.776 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.480 13.752 -9.649 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.031 13.715 -11.905 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -16.446 14.197 -11.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -16.295 12.387 -12.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.749 11.873 -11.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -17.284 11.406 -11.945 1.00 0.00 H new ATOM 487 N HIS A 32 -13.455 13.565 -6.168 1.00 0.00 N ATOM 488 CA HIS A 32 -12.704 14.687 -5.617 1.00 0.00 C ATOM 489 C HIS A 32 -12.795 15.904 -6.533 1.00 0.00 C ATOM 490 O HIS A 32 -13.149 15.786 -7.706 1.00 0.00 O ATOM 491 CB HIS A 32 -11.240 14.297 -5.411 1.00 0.00 C ATOM 492 CG HIS A 32 -10.488 15.241 -4.525 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.626 16.203 -5.009 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.472 15.369 -3.177 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.112 16.880 -3.998 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.610 16.394 -2.875 1.00 0.00 N ATOM 0 H HIS A 32 -12.878 12.786 -6.484 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.142 14.946 -4.653 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.196 13.296 -4.982 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.745 14.250 -6.381 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.418 16.366 -5.994 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.033 14.775 -2.471 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.405 17.693 -4.076 1.00 0.00 H new ATOM 504 N VAL A 33 -12.473 17.073 -5.989 1.00 0.00 N ATOM 505 CA VAL A 33 -12.517 18.312 -6.757 1.00 0.00 C ATOM 506 C VAL A 33 -11.278 18.461 -7.632 1.00 0.00 C ATOM 507 O VAL A 33 -11.377 18.748 -8.825 1.00 0.00 O ATOM 508 CB VAL A 33 -12.632 19.540 -5.835 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.464 19.589 -4.862 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.706 20.818 -6.657 1.00 0.00 C ATOM 0 H VAL A 33 -12.179 17.188 -5.019 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.402 18.259 -7.392 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.552 19.453 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.563 20.463 -4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.462 18.687 -4.250 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.529 19.652 -5.419 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.787 21.676 -5.989 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.805 20.914 -7.263 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.579 20.782 -7.308 1.00 0.00 H new ATOM 520 N LEU A 34 -10.109 18.263 -7.031 1.00 0.00 N ATOM 521 CA LEU A 34 -8.848 18.374 -7.755 1.00 0.00 C ATOM 522 C LEU A 34 -8.757 17.322 -8.856 1.00 0.00 C ATOM 523 O LEU A 34 -8.041 17.500 -9.842 1.00 0.00 O ATOM 524 CB LEU A 34 -7.669 18.224 -6.792 1.00 0.00 C ATOM 525 CG LEU A 34 -7.312 19.463 -5.970 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.483 19.076 -4.755 1.00 0.00 C ATOM 527 CD2 LEU A 34 -6.566 20.475 -6.827 1.00 0.00 C ATOM 0 H LEU A 34 -10.009 18.025 -6.044 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.809 19.361 -8.217 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.889 17.407 -6.104 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.791 17.929 -7.367 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.236 19.924 -5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.238 19.970 -4.182 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.053 18.389 -4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.563 18.591 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.320 21.350 -6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.648 20.025 -7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.195 20.776 -7.665 1.00 0.00 H new ATOM 539 N HIS A 35 -9.490 16.227 -8.682 1.00 0.00 N ATOM 540 CA HIS A 35 -9.494 15.147 -9.663 1.00 0.00 C ATOM 541 C HIS A 35 -10.904 14.898 -10.191 1.00 0.00 C ATOM 542 O HIS A 35 -11.219 13.802 -10.653 1.00 0.00 O ATOM 543 CB HIS A 35 -8.936 13.865 -9.044 1.00 0.00 C ATOM 544 CG HIS A 35 -8.236 12.980 -10.028 1.00 0.00 C ATOM 545 ND1 HIS A 35 -7.012 13.291 -10.582 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.593 11.786 -10.555 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.648 12.328 -11.410 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.590 11.402 -11.411 1.00 0.00 N ATOM 0 H HIS A 35 -10.088 16.064 -7.872 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.859 15.445 -10.497 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.241 14.129 -8.247 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.752 13.308 -8.584 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.498 11.237 -10.342 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.736 12.302 -11.988 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.575 10.542 -11.959 1.00 0.00 H new ATOM 556 N GLU A 36 -11.747 15.923 -10.118 1.00 0.00 N ATOM 557 CA GLU A 36 -13.124 15.814 -10.588 1.00 0.00 C ATOM 558 C GLU A 36 -13.207 14.930 -11.829 1.00 0.00 C ATOM 559 O GLU A 36 -14.152 14.160 -11.992 1.00 0.00 O ATOM 560 CB GLU A 36 -13.692 17.201 -10.897 1.00 0.00 C ATOM 561 CG GLU A 36 -13.061 17.860 -12.112 1.00 0.00 C ATOM 562 CD GLU A 36 -13.692 17.409 -13.415 1.00 0.00 C ATOM 563 OE1 GLU A 36 -14.857 16.959 -13.385 1.00 0.00 O ATOM 564 OE2 GLU A 36 -13.022 17.506 -14.463 1.00 0.00 O ATOM 0 H GLU A 36 -11.502 16.837 -9.738 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.716 15.355 -9.796 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.767 17.117 -11.057 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.548 17.845 -10.029 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -13.155 18.942 -12.023 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -11.995 17.633 -12.131 1.00 0.00 H new ATOM 571 N GLU A 37 -12.210 15.048 -12.700 1.00 0.00 N ATOM 572 CA GLU A 37 -12.171 14.261 -13.927 1.00 0.00 C ATOM 573 C GLU A 37 -12.784 12.881 -13.707 1.00 0.00 C ATOM 574 O GLU A 37 -13.670 12.458 -14.449 1.00 0.00 O ATOM 575 CB GLU A 37 -10.730 14.118 -14.422 1.00 0.00 C ATOM 576 CG GLU A 37 -10.142 15.411 -14.963 1.00 0.00 C ATOM 577 CD GLU A 37 -9.806 16.403 -13.867 1.00 0.00 C ATOM 578 OE1 GLU A 37 -9.354 15.966 -12.789 1.00 0.00 O ATOM 579 OE2 GLU A 37 -9.996 17.617 -14.088 1.00 0.00 O ATOM 0 H GLU A 37 -11.419 15.681 -12.579 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.757 14.784 -14.683 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.107 13.760 -13.602 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.697 13.358 -15.203 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.240 15.185 -15.532 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.850 15.866 -15.655 1.00 0.00 H new ATOM 586 N HIS A 38 -12.304 12.183 -12.682 1.00 0.00 N ATOM 587 CA HIS A 38 -12.804 10.850 -12.364 1.00 0.00 C ATOM 588 C HIS A 38 -12.960 10.674 -10.857 1.00 0.00 C ATOM 589 O HIS A 38 -12.526 11.521 -10.076 1.00 0.00 O ATOM 590 CB HIS A 38 -11.860 9.783 -12.919 1.00 0.00 C ATOM 591 CG HIS A 38 -11.202 10.175 -14.206 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.837 10.142 -14.394 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.731 10.609 -15.374 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.554 10.540 -15.621 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.686 10.830 -16.237 1.00 0.00 N ATOM 0 H HIS A 38 -11.570 12.518 -12.058 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.783 10.735 -12.829 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.090 9.570 -12.177 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.419 8.860 -13.073 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.152 9.855 -13.695 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.780 10.754 -15.587 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.565 10.616 -16.048 1.00 0.00 H new ATOM 603 N GLU A 39 -13.583 9.571 -10.456 1.00 0.00 N ATOM 604 CA GLU A 39 -13.798 9.286 -9.042 1.00 0.00 C ATOM 605 C GLU A 39 -12.762 8.292 -8.524 1.00 0.00 C ATOM 606 O GLU A 39 -12.702 7.148 -8.978 1.00 0.00 O ATOM 607 CB GLU A 39 -15.207 8.734 -8.818 1.00 0.00 C ATOM 608 CG GLU A 39 -16.303 9.771 -9.003 1.00 0.00 C ATOM 609 CD GLU A 39 -17.585 9.399 -8.284 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.503 8.927 -7.131 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.671 9.579 -8.875 1.00 0.00 O ATOM 0 H GLU A 39 -13.948 8.860 -11.090 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.690 10.219 -8.489 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.379 7.909 -9.509 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.272 8.325 -7.810 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.951 10.735 -8.636 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.509 9.891 -10.067 1.00 0.00 H new ATOM 618 N LEU A 40 -11.949 8.735 -7.572 1.00 0.00 N ATOM 619 CA LEU A 40 -10.915 7.886 -6.991 1.00 0.00 C ATOM 620 C LEU A 40 -11.515 6.594 -6.444 1.00 0.00 C ATOM 621 O LEU A 40 -12.731 6.477 -6.300 1.00 0.00 O ATOM 622 CB LEU A 40 -10.180 8.632 -5.877 1.00 0.00 C ATOM 623 CG LEU A 40 -9.492 9.936 -6.283 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.806 9.780 -7.631 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.496 11.079 -6.322 1.00 0.00 C ATOM 0 H LEU A 40 -11.986 9.678 -7.186 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.205 7.631 -7.778 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.893 8.853 -5.083 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.429 7.965 -5.454 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.733 10.172 -5.537 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.322 10.718 -7.904 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.058 8.990 -7.569 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.546 9.520 -8.388 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.989 11.999 -6.613 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.278 10.852 -7.046 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.941 11.206 -5.335 1.00 0.00 H new ATOM 637 N GLU A 41 -10.652 5.630 -6.140 1.00 0.00 N ATOM 638 CA GLU A 41 -11.098 4.348 -5.607 1.00 0.00 C ATOM 639 C GLU A 41 -10.340 3.996 -4.331 1.00 0.00 C ATOM 640 O GLU A 41 -9.206 3.517 -4.381 1.00 0.00 O ATOM 641 CB GLU A 41 -10.906 3.243 -6.649 1.00 0.00 C ATOM 642 CG GLU A 41 -11.889 2.093 -6.504 1.00 0.00 C ATOM 643 CD GLU A 41 -11.653 0.993 -7.521 1.00 0.00 C ATOM 644 OE1 GLU A 41 -11.092 1.290 -8.596 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.030 -0.164 -7.242 1.00 0.00 O ATOM 0 H GLU A 41 -9.642 5.712 -6.253 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.158 4.432 -5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.007 3.673 -7.645 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.891 2.854 -6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.810 1.677 -5.500 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.905 2.472 -6.613 1.00 0.00 H new ATOM 652 N LEU A 42 -10.973 4.236 -3.188 1.00 0.00 N ATOM 653 CA LEU A 42 -10.359 3.945 -1.897 1.00 0.00 C ATOM 654 C LEU A 42 -9.496 2.690 -1.975 1.00 0.00 C ATOM 655 O LEU A 42 -10.002 1.569 -1.892 1.00 0.00 O ATOM 656 CB LEU A 42 -11.436 3.772 -0.825 1.00 0.00 C ATOM 657 CG LEU A 42 -10.969 3.910 0.624 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.521 5.336 0.907 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.077 3.498 1.583 1.00 0.00 C ATOM 0 H LEU A 42 -11.911 4.631 -3.129 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.720 4.786 -1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.220 4.507 -1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.888 2.788 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.118 3.246 0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.192 5.415 1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.696 5.597 0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.353 6.019 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.727 3.603 2.610 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.947 4.136 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.352 2.460 1.397 1.00 0.00 H new ATOM 671 N THR A 43 -8.191 2.883 -2.132 1.00 0.00 N ATOM 672 CA THR A 43 -7.257 1.767 -2.220 1.00 0.00 C ATOM 673 C THR A 43 -6.389 1.677 -0.970 1.00 0.00 C ATOM 674 O THR A 43 -5.936 2.693 -0.443 1.00 0.00 O ATOM 675 CB THR A 43 -6.346 1.893 -3.456 1.00 0.00 C ATOM 676 OG1 THR A 43 -7.113 1.706 -4.651 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.221 0.870 -3.404 1.00 0.00 C ATOM 0 H THR A 43 -7.756 3.803 -2.201 1.00 0.00 H new ATOM 0 HA THR A 43 -7.855 0.860 -2.310 1.00 0.00 H new ATOM 0 HB THR A 43 -5.909 2.891 -3.458 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.884 2.311 -4.643 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.590 0.977 -4.287 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.622 1.033 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.643 -0.135 -3.380 1.00 0.00 H new ATOM 685 N ARG A 44 -6.161 0.455 -0.501 1.00 0.00 N ATOM 686 CA ARG A 44 -5.347 0.233 0.688 1.00 0.00 C ATOM 687 C ARG A 44 -3.887 0.587 0.421 1.00 0.00 C ATOM 688 O ARG A 44 -3.283 0.096 -0.533 1.00 0.00 O ATOM 689 CB ARG A 44 -5.455 -1.225 1.141 1.00 0.00 C ATOM 690 CG ARG A 44 -6.575 -1.471 2.139 1.00 0.00 C ATOM 691 CD ARG A 44 -6.360 -0.685 3.423 1.00 0.00 C ATOM 692 NE ARG A 44 -4.959 -0.682 3.834 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.318 -1.762 4.267 1.00 0.00 C ATOM 694 NH1 ARG A 44 -4.949 -2.926 4.344 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.042 -1.680 4.623 1.00 0.00 N ATOM 0 H ARG A 44 -6.528 -0.396 -0.926 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.721 0.881 1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.613 -1.857 0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.508 -1.529 1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.529 -1.189 1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.633 -2.535 2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.698 0.341 3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.970 -1.115 4.218 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.444 0.197 3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.929 -2.994 4.070 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.454 -3.753 4.677 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.553 -0.787 4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.551 -2.510 4.955 1.00 0.00 H new ATOM 709 N VAL A 45 -3.326 1.441 1.271 1.00 0.00 N ATOM 710 CA VAL A 45 -1.937 1.861 1.128 1.00 0.00 C ATOM 711 C VAL A 45 -1.274 2.041 2.489 1.00 0.00 C ATOM 712 O VAL A 45 -1.854 2.632 3.398 1.00 0.00 O ATOM 713 CB VAL A 45 -1.827 3.178 0.337 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.369 3.557 0.129 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.552 3.062 -0.995 1.00 0.00 C ATOM 0 H VAL A 45 -3.812 1.856 2.066 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.423 1.072 0.579 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.303 3.969 0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.312 4.490 -0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.115 3.685 1.097 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.136 2.768 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.464 4.002 -1.540 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.108 2.259 -1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.605 2.843 -0.818 1.00 0.00 H new ATOM 725 N GLN A 46 -0.056 1.526 2.620 1.00 0.00 N ATOM 726 CA GLN A 46 0.686 1.630 3.871 1.00 0.00 C ATOM 727 C GLN A 46 0.993 3.087 4.202 1.00 0.00 C ATOM 728 O GLN A 46 0.714 3.555 5.306 1.00 0.00 O ATOM 729 CB GLN A 46 1.987 0.829 3.785 1.00 0.00 C ATOM 730 CG GLN A 46 2.944 1.098 4.935 1.00 0.00 C ATOM 731 CD GLN A 46 4.110 0.130 4.962 1.00 0.00 C ATOM 732 OE1 GLN A 46 4.037 -0.930 5.585 1.00 0.00 O ATOM 733 NE2 GLN A 46 5.194 0.489 4.285 1.00 0.00 N ATOM 0 H GLN A 46 0.438 1.033 1.876 1.00 0.00 H new ATOM 0 HA GLN A 46 0.066 1.218 4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.748 -0.234 3.763 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.487 1.063 2.845 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.324 2.117 4.856 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.401 1.033 5.878 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.211 1.377 3.783 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.010 -0.123 4.267 1.00 0.00 H new ATOM 742 N VAL A 47 1.570 3.799 3.239 1.00 0.00 N ATOM 743 CA VAL A 47 1.914 5.203 3.428 1.00 0.00 C ATOM 744 C VAL A 47 1.912 5.953 2.101 1.00 0.00 C ATOM 745 O VAL A 47 2.227 5.385 1.055 1.00 0.00 O ATOM 746 CB VAL A 47 3.296 5.357 4.091 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.823 6.772 3.904 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.222 4.998 5.567 1.00 0.00 C ATOM 0 H VAL A 47 1.809 3.426 2.320 1.00 0.00 H new ATOM 0 HA VAL A 47 1.155 5.630 4.084 1.00 0.00 H new ATOM 0 HB VAL A 47 3.990 4.669 3.608 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.800 6.862 4.379 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.915 6.988 2.840 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.132 7.481 4.359 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.207 5.113 6.019 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.514 5.659 6.067 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.892 3.965 5.674 1.00 0.00 H new ATOM 758 N TYR A 48 1.557 7.232 2.152 1.00 0.00 N ATOM 759 CA TYR A 48 1.512 8.060 0.953 1.00 0.00 C ATOM 760 C TYR A 48 1.559 9.542 1.312 1.00 0.00 C ATOM 761 O TYR A 48 1.608 9.908 2.487 1.00 0.00 O ATOM 762 CB TYR A 48 0.247 7.760 0.147 1.00 0.00 C ATOM 763 CG TYR A 48 -1.033 8.047 0.899 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.471 7.204 1.912 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.803 9.164 0.597 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.640 7.462 2.601 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.973 9.431 1.282 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.387 8.577 2.282 1.00 0.00 C ATOM 769 OH TYR A 48 -4.552 8.838 2.968 1.00 0.00 O ATOM 0 H TYR A 48 1.296 7.718 3.010 1.00 0.00 H new ATOM 0 HA TYR A 48 2.386 7.823 0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.261 8.351 -0.768 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.256 6.711 -0.151 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.887 6.331 2.165 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.481 9.835 -0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.967 6.795 3.385 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.560 10.304 1.035 1.00 0.00 H new ATOM 0 HH TYR A 48 -5.027 7.998 3.137 1.00 0.00 H new ATOM 779 N THR A 49 1.544 10.393 0.291 1.00 0.00 N ATOM 780 CA THR A 49 1.585 11.835 0.497 1.00 0.00 C ATOM 781 C THR A 49 0.412 12.523 -0.192 1.00 0.00 C ATOM 782 O THR A 49 0.345 12.578 -1.420 1.00 0.00 O ATOM 783 CB THR A 49 2.901 12.440 -0.028 1.00 0.00 C ATOM 784 OG1 THR A 49 4.017 11.696 0.473 1.00 0.00 O ATOM 785 CG2 THR A 49 3.030 13.898 0.386 1.00 0.00 C ATOM 0 H THR A 49 1.504 10.108 -0.688 1.00 0.00 H new ATOM 0 HA THR A 49 1.520 12.003 1.572 1.00 0.00 H new ATOM 0 HB THR A 49 2.890 12.388 -1.117 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.849 12.086 0.133 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.967 14.303 0.004 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.195 14.467 -0.022 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.021 13.970 1.474 1.00 0.00 H new ATOM 793 N CYS A 50 -0.512 13.048 0.606 1.00 0.00 N ATOM 794 CA CYS A 50 -1.683 13.733 0.074 1.00 0.00 C ATOM 795 C CYS A 50 -1.288 15.048 -0.592 1.00 0.00 C ATOM 796 O CYS A 50 -0.502 15.821 -0.045 1.00 0.00 O ATOM 797 CB CYS A 50 -2.696 13.998 1.190 1.00 0.00 C ATOM 798 SG CYS A 50 -4.301 14.630 0.603 1.00 0.00 S ATOM 0 H CYS A 50 -0.472 13.012 1.625 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.140 13.088 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.862 13.073 1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.269 14.716 1.891 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.262 13.927 1.125 1.00 0.00 H new ATOM 803 N ASP A 51 -1.840 15.294 -1.775 1.00 0.00 N ATOM 804 CA ASP A 51 -1.547 16.515 -2.516 1.00 0.00 C ATOM 805 C ASP A 51 -2.622 17.569 -2.273 1.00 0.00 C ATOM 806 O ASP A 51 -2.811 18.478 -3.083 1.00 0.00 O ATOM 807 CB ASP A 51 -1.437 16.216 -4.012 1.00 0.00 C ATOM 808 CG ASP A 51 -2.783 15.923 -4.644 1.00 0.00 C ATOM 809 OD1 ASP A 51 -3.372 14.869 -4.323 1.00 0.00 O ATOM 810 OD2 ASP A 51 -3.247 16.745 -5.461 1.00 0.00 O ATOM 0 H ASP A 51 -2.493 14.664 -2.241 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.593 16.906 -2.161 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.979 17.067 -4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.775 15.363 -4.161 1.00 0.00 H new ATOM 815 N LYS A 52 -3.326 17.442 -1.154 1.00 0.00 N ATOM 816 CA LYS A 52 -4.384 18.383 -0.803 1.00 0.00 C ATOM 817 C LYS A 52 -4.039 19.135 0.479 1.00 0.00 C ATOM 818 O LYS A 52 -3.863 20.354 0.467 1.00 0.00 O ATOM 819 CB LYS A 52 -5.714 17.646 -0.632 1.00 0.00 C ATOM 820 CG LYS A 52 -6.856 18.547 -0.194 1.00 0.00 C ATOM 821 CD LYS A 52 -8.200 17.851 -0.334 1.00 0.00 C ATOM 822 CE LYS A 52 -9.346 18.766 0.069 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.639 18.331 -0.528 1.00 0.00 N ATOM 0 H LYS A 52 -3.183 16.696 -0.473 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.478 19.105 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.980 17.169 -1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.587 16.851 0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.707 18.847 0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.853 19.458 -0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.337 17.527 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.213 16.955 0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.434 18.781 1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.125 19.786 -0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.162 19.163 -0.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.455 17.690 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -11.204 17.836 0.191 1.00 0.00 H new ATOM 837 N CYS A 53 -3.943 18.402 1.583 1.00 0.00 N ATOM 838 CA CYS A 53 -3.618 18.999 2.872 1.00 0.00 C ATOM 839 C CYS A 53 -2.128 18.867 3.173 1.00 0.00 C ATOM 840 O CYS A 53 -1.653 19.322 4.213 1.00 0.00 O ATOM 841 CB CYS A 53 -4.436 18.338 3.984 1.00 0.00 C ATOM 842 SG CYS A 53 -4.195 16.537 4.113 1.00 0.00 S ATOM 0 H CYS A 53 -4.086 17.392 1.610 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.868 20.059 2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.173 18.798 4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.493 18.541 3.813 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.295 15.927 3.783 1.00 0.00 H new ATOM 847 N GLU A 54 -1.398 18.241 2.256 1.00 0.00 N ATOM 848 CA GLU A 54 0.037 18.048 2.424 1.00 0.00 C ATOM 849 C GLU A 54 0.329 17.156 3.627 1.00 0.00 C ATOM 850 O GLU A 54 1.277 17.395 4.374 1.00 0.00 O ATOM 851 CB GLU A 54 0.739 19.397 2.594 1.00 0.00 C ATOM 852 CG GLU A 54 0.619 20.303 1.379 1.00 0.00 C ATOM 853 CD GLU A 54 1.293 21.645 1.584 1.00 0.00 C ATOM 854 OE1 GLU A 54 2.504 21.751 1.301 1.00 0.00 O ATOM 855 OE2 GLU A 54 0.608 22.591 2.028 1.00 0.00 O ATOM 0 H GLU A 54 -1.777 17.859 1.389 1.00 0.00 H new ATOM 0 HA GLU A 54 0.419 17.558 1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.320 19.908 3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.794 19.224 2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.061 19.807 0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.435 20.461 1.151 1.00 0.00 H new ATOM 862 N GLU A 55 -0.493 16.126 3.807 1.00 0.00 N ATOM 863 CA GLU A 55 -0.324 15.200 4.919 1.00 0.00 C ATOM 864 C GLU A 55 -0.132 13.772 4.414 1.00 0.00 C ATOM 865 O GLU A 55 -0.374 13.480 3.244 1.00 0.00 O ATOM 866 CB GLU A 55 -1.534 15.263 5.854 1.00 0.00 C ATOM 867 CG GLU A 55 -1.597 16.536 6.681 1.00 0.00 C ATOM 868 CD GLU A 55 -0.521 16.593 7.748 1.00 0.00 C ATOM 869 OE1 GLU A 55 -0.019 15.519 8.141 1.00 0.00 O ATOM 870 OE2 GLU A 55 -0.181 17.710 8.190 1.00 0.00 O ATOM 0 H GLU A 55 -1.282 15.913 3.197 1.00 0.00 H new ATOM 0 HA GLU A 55 0.568 15.495 5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.445 15.179 5.262 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.509 14.404 6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.496 17.398 6.022 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.576 16.609 7.154 1.00 0.00 H new ATOM 877 N GLU A 56 0.305 12.889 5.306 1.00 0.00 N ATOM 878 CA GLU A 56 0.531 11.493 4.950 1.00 0.00 C ATOM 879 C GLU A 56 -0.497 10.587 5.621 1.00 0.00 C ATOM 880 O GLU A 56 -0.637 10.587 6.843 1.00 0.00 O ATOM 881 CB GLU A 56 1.944 11.063 5.351 1.00 0.00 C ATOM 882 CG GLU A 56 2.136 9.556 5.383 1.00 0.00 C ATOM 883 CD GLU A 56 3.251 9.130 6.318 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.340 9.738 6.258 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.034 8.188 7.110 1.00 0.00 O ATOM 0 H GLU A 56 0.509 13.115 6.279 1.00 0.00 H new ATOM 0 HA GLU A 56 0.423 11.399 3.869 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.659 11.497 4.652 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.173 11.471 6.335 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.205 9.081 5.694 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.355 9.200 4.376 1.00 0.00 H new ATOM 892 N GLY A 57 -1.217 9.817 4.811 1.00 0.00 N ATOM 893 CA GLY A 57 -2.224 8.917 5.343 1.00 0.00 C ATOM 894 C GLY A 57 -1.678 7.530 5.614 1.00 0.00 C ATOM 895 O GLY A 57 -0.482 7.282 5.451 1.00 0.00 O ATOM 0 H GLY A 57 -1.121 9.800 3.796 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.626 9.332 6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.052 8.846 4.638 1.00 0.00 H new ATOM 899 N THR A 58 -2.554 6.621 6.030 1.00 0.00 N ATOM 900 CA THR A 58 -2.153 5.252 6.327 1.00 0.00 C ATOM 901 C THR A 58 -3.352 4.310 6.305 1.00 0.00 C ATOM 902 O THR A 58 -4.448 4.676 6.731 1.00 0.00 O ATOM 903 CB THR A 58 -1.463 5.154 7.701 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.281 5.765 8.704 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.100 5.828 7.670 1.00 0.00 C ATOM 0 H THR A 58 -3.547 6.809 6.169 1.00 0.00 H new ATOM 0 HA THR A 58 -1.447 4.955 5.552 1.00 0.00 H new ATOM 0 HB THR A 58 -1.324 4.100 7.940 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.836 5.697 9.575 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.369 5.746 8.651 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.530 5.341 6.925 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.220 6.880 7.412 1.00 0.00 H new ATOM 913 N ILE A 59 -3.136 3.097 5.807 1.00 0.00 N ATOM 914 CA ILE A 59 -4.200 2.103 5.732 1.00 0.00 C ATOM 915 C ILE A 59 -5.428 2.664 5.023 1.00 0.00 C ATOM 916 O ILE A 59 -6.547 2.201 5.240 1.00 0.00 O ATOM 917 CB ILE A 59 -4.610 1.611 7.133 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.372 1.215 7.941 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.573 0.438 7.021 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.524 0.157 7.270 1.00 0.00 C ATOM 0 H ILE A 59 -2.235 2.779 5.450 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.807 1.262 5.161 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.116 2.424 7.654 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.762 2.102 8.114 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.688 0.850 8.918 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.854 0.101 8.019 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.466 0.750 6.479 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.090 -0.379 6.485 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.665 -0.074 7.900 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.118 -0.745 7.122 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.178 0.526 6.305 1.00 0.00 H new ATOM 932 N TRP A 60 -5.209 3.662 4.175 1.00 0.00 N ATOM 933 CA TRP A 60 -6.299 4.286 3.432 1.00 0.00 C ATOM 934 C TRP A 60 -5.774 5.388 2.519 1.00 0.00 C ATOM 935 O TRP A 60 -5.010 6.252 2.949 1.00 0.00 O ATOM 936 CB TRP A 60 -7.339 4.857 4.396 1.00 0.00 C ATOM 937 CG TRP A 60 -8.314 3.833 4.894 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.710 3.639 6.186 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.012 2.861 4.108 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.613 2.606 6.251 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.816 2.112 4.989 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.038 2.552 2.745 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.634 1.074 4.550 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.850 1.522 2.311 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.640 0.793 3.211 1.00 0.00 C ATOM 0 H TRP A 60 -4.288 4.057 3.984 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.769 3.521 2.814 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.827 5.305 5.248 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.886 5.656 3.897 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.364 4.213 7.033 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.060 2.262 7.101 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.434 3.109 2.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.242 0.511 5.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.877 1.274 1.260 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.265 -0.006 2.840 1.00 0.00 H new ATOM 956 N SER A 61 -6.188 5.352 1.256 1.00 0.00 N ATOM 957 CA SER A 61 -5.756 6.347 0.281 1.00 0.00 C ATOM 958 C SER A 61 -6.517 6.187 -1.031 1.00 0.00 C ATOM 959 O SER A 61 -6.337 5.204 -1.750 1.00 0.00 O ATOM 960 CB SER A 61 -4.252 6.227 0.030 1.00 0.00 C ATOM 961 OG SER A 61 -3.783 7.290 -0.780 1.00 0.00 O ATOM 0 H SER A 61 -6.822 4.645 0.884 1.00 0.00 H new ATOM 0 HA SER A 61 -5.971 7.335 0.687 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.720 6.229 0.981 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.036 5.274 -0.454 1.00 0.00 H new ATOM 0 HG SER A 61 -3.381 7.981 -0.213 1.00 0.00 H new ATOM 967 N TYR A 62 -7.367 7.161 -1.337 1.00 0.00 N ATOM 968 CA TYR A 62 -8.157 7.129 -2.562 1.00 0.00 C ATOM 969 C TYR A 62 -7.258 7.195 -3.793 1.00 0.00 C ATOM 970 O TYR A 62 -6.806 8.270 -4.189 1.00 0.00 O ATOM 971 CB TYR A 62 -9.154 8.289 -2.581 1.00 0.00 C ATOM 972 CG TYR A 62 -10.416 8.017 -1.794 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.371 7.122 -2.261 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.652 8.653 -0.582 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.525 6.871 -1.545 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.803 8.407 0.142 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.737 7.516 -0.344 1.00 0.00 C ATOM 978 OH TYR A 62 -13.885 7.267 0.372 1.00 0.00 O ATOM 0 H TYR A 62 -7.527 7.982 -0.754 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.705 6.187 -2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.670 9.179 -2.179 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.421 8.510 -3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.208 6.614 -3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.923 9.352 -0.199 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.258 6.173 -1.923 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.970 8.910 1.083 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.325 6.466 0.017 1.00 0.00 H new ATOM 988 N HIS A 63 -7.003 6.038 -4.395 1.00 0.00 N ATOM 989 CA HIS A 63 -6.159 5.963 -5.582 1.00 0.00 C ATOM 990 C HIS A 63 -7.003 5.758 -6.836 1.00 0.00 C ATOM 991 O HIS A 63 -8.073 5.150 -6.785 1.00 0.00 O ATOM 992 CB HIS A 63 -5.147 4.826 -5.443 1.00 0.00 C ATOM 993 CG HIS A 63 -4.391 4.539 -6.704 1.00 0.00 C ATOM 994 ND1 HIS A 63 -4.696 3.747 -7.758 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.162 5.096 -6.988 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -3.657 3.840 -8.651 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -2.745 4.661 -8.163 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.369 5.139 -4.080 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.622 6.907 -5.677 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.438 5.076 -4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.669 3.922 -5.129 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -2.624 5.781 -6.349 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -3.596 3.325 -9.598 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -1.868 4.916 -8.617 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.516 6.269 -7.962 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.225 6.144 -9.230 1.00 0.00 C ATOM 1007 C CYS A 64 -6.456 5.248 -10.196 1.00 0.00 C ATOM 1008 O CYS A 64 -5.292 5.505 -10.505 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.440 7.523 -9.856 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.193 7.477 -11.514 1.00 0.00 S ATOM 0 H CYS A 64 -5.632 6.774 -8.022 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.195 5.688 -9.033 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.075 8.115 -9.197 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.480 8.036 -9.919 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.337 8.690 -11.959 1.00 0.00 H new ATOM 1015 N ASP A 65 -7.114 4.197 -10.671 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.494 3.263 -11.604 1.00 0.00 C ATOM 1017 C ASP A 65 -6.462 3.844 -13.014 1.00 0.00 C ATOM 1018 O ASP A 65 -6.478 3.108 -13.999 1.00 0.00 O ATOM 1019 CB ASP A 65 -7.249 1.933 -11.604 1.00 0.00 C ATOM 1020 CG ASP A 65 -8.730 2.107 -11.331 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -9.394 2.835 -12.098 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -9.225 1.514 -10.349 1.00 0.00 O ATOM 0 H ASP A 65 -8.078 3.970 -10.425 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.468 3.090 -11.279 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.116 1.443 -12.568 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -6.819 1.274 -10.850 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.418 5.170 -13.101 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.386 5.850 -14.391 1.00 0.00 C ATOM 1029 C GLU A 66 -5.311 6.933 -14.408 1.00 0.00 C ATOM 1030 O GLU A 66 -4.490 6.994 -15.324 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.751 6.466 -14.702 1.00 0.00 C ATOM 1032 CG GLU A 66 -7.965 6.756 -16.178 1.00 0.00 C ATOM 1033 CD GLU A 66 -9.420 7.023 -16.515 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -10.298 6.363 -15.921 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -9.679 7.892 -17.373 1.00 0.00 O ATOM 0 H GLU A 66 -6.404 5.794 -12.294 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.146 5.112 -15.156 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.533 5.790 -14.356 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.859 7.393 -14.139 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.365 7.619 -16.466 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.609 5.910 -16.766 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.323 7.786 -13.390 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.351 8.868 -13.287 1.00 0.00 C ATOM 1044 C CYS A 67 -3.394 8.630 -12.123 1.00 0.00 C ATOM 1045 O CYS A 67 -2.338 9.259 -12.035 1.00 0.00 O ATOM 1046 CB CYS A 67 -5.067 10.209 -13.107 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.684 10.306 -13.940 1.00 0.00 S ATOM 0 H CYS A 67 -5.995 7.749 -12.624 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.773 8.893 -14.211 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.207 10.394 -12.042 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.426 11.005 -13.487 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.426 11.193 -13.346 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.769 7.720 -11.232 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.944 7.397 -10.073 1.00 0.00 C ATOM 1054 C ASP A 68 -2.947 8.544 -9.067 1.00 0.00 C ATOM 1055 O ASP A 68 -1.896 8.957 -8.577 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.511 7.091 -10.511 1.00 0.00 C ATOM 1057 CG ASP A 68 -1.451 6.039 -11.602 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -1.530 6.413 -12.790 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -1.325 4.843 -11.266 1.00 0.00 O ATOM 0 H ASP A 68 -4.640 7.192 -11.290 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.366 6.515 -9.592 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.040 8.007 -10.867 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.936 6.751 -9.650 1.00 0.00 H new ATOM 1064 N PHE A 69 -4.136 9.055 -8.765 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.277 10.156 -7.819 1.00 0.00 C ATOM 1066 C PHE A 69 -4.597 9.634 -6.421 1.00 0.00 C ATOM 1067 O PHE A 69 -5.593 8.940 -6.219 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.375 11.116 -8.280 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.334 12.449 -7.590 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.164 13.190 -7.553 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.467 12.962 -6.978 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.124 14.417 -6.917 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.433 14.188 -6.341 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.261 14.917 -6.311 1.00 0.00 C ATOM 0 H PHE A 69 -5.016 8.724 -9.162 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.329 10.692 -7.780 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.284 11.270 -9.355 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.347 10.655 -8.105 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.273 12.805 -8.026 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.387 12.397 -6.999 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.205 14.984 -6.894 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.323 14.576 -5.867 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.233 15.876 -5.815 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.744 9.972 -5.460 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.934 9.539 -4.081 1.00 0.00 C ATOM 1086 C ASP A 70 -4.457 10.684 -3.219 1.00 0.00 C ATOM 1087 O ASP A 70 -4.143 11.850 -3.460 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.621 9.009 -3.504 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.949 8.006 -4.421 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -2.360 6.826 -4.414 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -1.013 8.400 -5.147 1.00 0.00 O ATOM 0 H ASP A 70 -2.914 10.545 -5.611 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.673 8.738 -4.077 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.943 9.844 -3.324 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.814 8.542 -2.538 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.257 10.344 -2.214 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.825 11.343 -1.316 1.00 0.00 C ATOM 1098 C LEU A 71 -6.154 10.731 0.042 1.00 0.00 C ATOM 1099 O LEU A 71 -5.959 9.535 0.259 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.085 11.953 -1.932 1.00 0.00 C ATOM 1101 CG LEU A 71 -6.860 12.996 -3.028 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.175 13.354 -3.703 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.199 14.240 -2.452 1.00 0.00 C ATOM 0 H LEU A 71 -5.527 9.384 -2.001 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.083 12.128 -1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.690 11.146 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.669 12.413 -1.135 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.195 12.569 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.995 14.097 -4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.610 12.460 -4.150 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -8.864 13.762 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.046 14.971 -3.246 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.840 14.669 -1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.237 13.972 -2.016 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.656 11.560 0.952 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.015 11.099 2.289 1.00 0.00 C ATOM 1117 C HIS A 72 -8.486 10.699 2.349 1.00 0.00 C ATOM 1118 O HIS A 72 -9.310 11.213 1.593 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.728 12.190 3.321 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.312 12.197 3.809 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.453 13.257 3.612 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.607 11.264 4.491 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.280 12.976 4.150 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.347 11.773 4.690 1.00 0.00 N ATOM 0 H HIS A 72 -6.823 12.553 0.789 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.409 10.223 2.520 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.957 13.162 2.883 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.396 12.058 4.172 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.687 14.123 3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -4.968 10.300 4.818 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.413 13.621 4.148 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.807 9.779 3.252 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.179 9.311 3.411 1.00 0.00 C ATOM 1134 C ALA A 73 -11.121 10.469 3.720 1.00 0.00 C ATOM 1135 O ALA A 73 -12.211 10.564 3.156 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.254 8.259 4.508 1.00 0.00 C ATOM 0 H ALA A 73 -8.136 9.343 3.885 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.495 8.861 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.284 7.919 4.616 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.618 7.414 4.246 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.914 8.690 5.450 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.696 11.347 4.622 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.501 12.500 5.007 1.00 0.00 C ATOM 1144 C LYS A 74 -11.476 13.569 3.919 1.00 0.00 C ATOM 1145 O LYS A 74 -12.484 14.228 3.658 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.991 13.087 6.325 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.543 13.543 6.267 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.127 14.241 7.551 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.745 15.627 7.657 1.00 0.00 C ATOM 1150 NZ LYS A 74 -8.859 16.676 7.082 1.00 0.00 N ATOM 0 H LYS A 74 -9.798 11.282 5.101 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.530 12.165 5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.619 13.933 6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.097 12.339 7.111 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.896 12.683 6.093 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.407 14.220 5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.430 13.640 8.408 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -8.041 14.322 7.587 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -10.704 15.637 7.138 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -9.946 15.856 8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -9.316 17.605 7.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -7.953 16.684 7.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -8.687 16.473 6.077 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.321 13.735 3.285 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.165 14.723 2.224 1.00 0.00 C ATOM 1166 C CYS A 75 -11.135 14.448 1.078 1.00 0.00 C ATOM 1167 O CYS A 75 -11.815 15.354 0.597 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.727 14.718 1.701 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.560 15.668 2.728 1.00 0.00 S ATOM 0 H CYS A 75 -9.478 13.198 3.487 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.390 15.705 2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.380 13.687 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.718 15.124 0.689 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.395 15.691 2.152 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.192 13.192 0.647 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.080 12.798 -0.439 1.00 0.00 C ATOM 1176 C ALA A 76 -13.541 13.011 -0.060 1.00 0.00 C ATOM 1177 O ALA A 76 -14.331 13.525 -0.854 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.838 11.344 -0.817 1.00 0.00 C ATOM 0 H ALA A 76 -10.634 12.431 1.033 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.860 13.428 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.508 11.063 -1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.804 11.219 -1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -12.028 10.707 0.047 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.895 12.614 1.157 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.263 12.762 1.642 1.00 0.00 C ATOM 1186 C LEU A 77 -15.651 14.234 1.739 1.00 0.00 C ATOM 1187 O LEU A 77 -16.705 14.641 1.253 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.416 12.092 3.009 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.466 10.564 3.006 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.150 10.016 4.389 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -16.828 10.076 2.536 1.00 0.00 C ATOM 0 H LEU A 77 -13.254 12.187 1.826 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.929 12.276 0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.585 12.407 3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.329 12.464 3.474 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.711 10.197 2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.190 8.927 4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.152 10.336 4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.881 10.392 5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -16.845 8.986 2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.601 10.454 3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.015 10.438 1.525 1.00 0.00 H new