USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 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 -33:sc= -1.77 USER MOD Set 1.2: A 50 CYS SG : rot 130:sc= 0.15 USER MOD Set 1.3: A 53 CYS SG : rot 150:sc= -2.65 USER MOD Set 1.4: A 72 HIS : no HE2:sc= -9.04! C(o=-16!,f=-22!) USER MOD Set 1.5: A 75 CYS SG : rot 150:sc= -2.69 USER MOD Set 2.1: A 35 HIS : no HD1:sc= -2.5 K(o=-7.8,f=-17!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -3.13! K(o=-7.8!,f=-9.2) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -2.03! USER MOD Set 2.4: A 67 CYS SG : rot 162:sc= -0.139 USER MOD Set 3.1: A 32 HIS : no HD1:sc= -7.68! C(o=-7.7!,f=-7.3!) USER MOD Set 3.2: A 52 LYS NZ :NH3+ -169:sc= 0.0136 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= 0.00555 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 149:sc= 0.0308 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= -2.51 (180deg=-2.74) USER MOD Single : A 43 THR OG1 : rot -5:sc= 0.2 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 8:sc= -0.72 USER MOD Single : A 62 TYR OH : rot 20:sc= 0.619 USER MOD Single : A 63 HIS :FLIP no HD1:sc= -2.76 F(o=-4.7!,f=-2.8) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.532 -2.540 9.938 1.00 0.00 N ATOM 257 CA TYR A 19 -9.554 -1.339 9.111 1.00 0.00 C ATOM 258 C TYR A 19 -10.943 -1.109 8.523 1.00 0.00 C ATOM 259 O TYR A 19 -11.484 -0.005 8.593 1.00 0.00 O ATOM 260 CB TYR A 19 -8.523 -1.450 7.986 1.00 0.00 C ATOM 261 CG TYR A 19 -7.129 -1.775 8.473 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.627 -1.203 9.635 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.314 -2.654 7.770 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.353 -1.496 10.083 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.040 -2.954 8.211 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.564 -2.372 9.368 1.00 0.00 C ATOM 267 OH TYR A 19 -3.295 -2.668 9.811 1.00 0.00 O ATOM 0 HA TYR A 19 -9.301 -0.488 9.743 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.843 -2.221 7.286 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.496 -0.510 7.435 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.243 -0.517 10.198 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.683 -3.110 6.863 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.978 -1.041 10.988 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.420 -3.640 7.653 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.873 -3.302 9.194 1.00 0.00 H new ATOM 277 N ASP A 20 -11.514 -2.159 7.942 1.00 0.00 N ATOM 278 CA ASP A 20 -12.840 -2.073 7.342 1.00 0.00 C ATOM 279 C ASP A 20 -13.821 -1.387 8.288 1.00 0.00 C ATOM 280 O ASP A 20 -14.670 -0.607 7.857 1.00 0.00 O ATOM 281 CB ASP A 20 -13.351 -3.469 6.982 1.00 0.00 C ATOM 282 CG ASP A 20 -12.374 -4.237 6.114 1.00 0.00 C ATOM 283 OD1 ASP A 20 -11.668 -3.598 5.306 1.00 0.00 O ATOM 284 OD2 ASP A 20 -12.316 -5.478 6.243 1.00 0.00 O ATOM 0 H ASP A 20 -11.079 -3.079 7.874 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.763 -1.477 6.433 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.539 -4.031 7.897 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.304 -3.381 6.460 1.00 0.00 H new ATOM 289 N GLU A 21 -13.698 -1.683 9.578 1.00 0.00 N ATOM 290 CA GLU A 21 -14.576 -1.096 10.583 1.00 0.00 C ATOM 291 C GLU A 21 -14.471 0.427 10.574 1.00 0.00 C ATOM 292 O GLU A 21 -15.437 1.127 10.877 1.00 0.00 O ATOM 293 CB GLU A 21 -14.227 -1.633 11.973 1.00 0.00 C ATOM 294 CG GLU A 21 -15.334 -1.437 12.996 1.00 0.00 C ATOM 295 CD GLU A 21 -16.408 -2.503 12.905 1.00 0.00 C ATOM 296 OE1 GLU A 21 -16.055 -3.701 12.903 1.00 0.00 O ATOM 297 OE2 GLU A 21 -17.601 -2.140 12.836 1.00 0.00 O ATOM 0 H GLU A 21 -12.999 -2.325 9.951 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.601 -1.374 10.340 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.999 -2.696 11.896 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.323 -1.138 12.328 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.904 -1.445 13.997 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.788 -0.456 12.852 1.00 0.00 H new ATOM 304 N ILE A 22 -13.292 0.930 10.224 1.00 0.00 N ATOM 305 CA ILE A 22 -13.061 2.369 10.174 1.00 0.00 C ATOM 306 C ILE A 22 -13.665 2.979 8.914 1.00 0.00 C ATOM 307 O ILE A 22 -14.121 4.122 8.923 1.00 0.00 O ATOM 308 CB ILE A 22 -11.558 2.699 10.222 1.00 0.00 C ATOM 309 CG1 ILE A 22 -10.914 2.070 11.459 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.347 4.206 10.218 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.402 2.080 11.425 1.00 0.00 C ATOM 0 H ILE A 22 -12.483 0.363 9.971 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.547 2.798 11.050 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.081 2.281 9.335 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.253 2.605 12.346 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.260 1.041 11.555 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.280 4.424 10.252 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.775 4.631 9.310 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.835 4.644 11.089 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.015 1.619 12.333 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.054 1.520 10.557 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.046 3.108 11.360 1.00 0.00 H new ATOM 323 N ALA A 23 -13.665 2.209 7.831 1.00 0.00 N ATOM 324 CA ALA A 23 -14.215 2.672 6.564 1.00 0.00 C ATOM 325 C ALA A 23 -15.540 1.983 6.256 1.00 0.00 C ATOM 326 O ALA A 23 -15.847 1.692 5.100 1.00 0.00 O ATOM 327 CB ALA A 23 -13.221 2.434 5.437 1.00 0.00 C ATOM 0 H ALA A 23 -13.290 1.261 7.806 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.402 3.742 6.648 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.646 2.785 4.497 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.299 2.978 5.644 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.004 1.368 5.362 1.00 0.00 H new ATOM 333 N LYS A 24 -16.323 1.723 7.298 1.00 0.00 N ATOM 334 CA LYS A 24 -17.616 1.068 7.141 1.00 0.00 C ATOM 335 C LYS A 24 -18.552 1.912 6.281 1.00 0.00 C ATOM 336 O LYS A 24 -19.227 1.395 5.391 1.00 0.00 O ATOM 337 CB LYS A 24 -18.252 0.815 8.509 1.00 0.00 C ATOM 338 CG LYS A 24 -17.720 -0.424 9.208 1.00 0.00 C ATOM 339 CD LYS A 24 -18.801 -1.114 10.022 1.00 0.00 C ATOM 340 CE LYS A 24 -18.527 -2.603 10.166 1.00 0.00 C ATOM 341 NZ LYS A 24 -19.629 -3.304 10.881 1.00 0.00 N ATOM 0 H LYS A 24 -16.084 1.956 8.262 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.454 0.113 6.641 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -18.081 1.683 9.146 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.331 0.718 8.386 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.323 -1.118 8.467 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.893 -0.147 9.861 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.861 -0.657 11.010 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.769 -0.966 9.543 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.396 -3.045 9.178 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.592 -2.749 10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.661 -4.299 10.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.462 -3.258 11.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.535 -2.846 10.657 1.00 0.00 H new ATOM 355 N ASP A 25 -18.586 3.212 6.553 1.00 0.00 N ATOM 356 CA ASP A 25 -19.437 4.128 5.802 1.00 0.00 C ATOM 357 C ASP A 25 -18.695 4.696 4.597 1.00 0.00 C ATOM 358 O ASP A 25 -19.303 5.018 3.576 1.00 0.00 O ATOM 359 CB ASP A 25 -19.918 5.266 6.704 1.00 0.00 C ATOM 360 CG ASP A 25 -21.203 4.924 7.433 1.00 0.00 C ATOM 361 OD1 ASP A 25 -22.128 4.389 6.786 1.00 0.00 O ATOM 362 OD2 ASP A 25 -21.283 5.190 8.650 1.00 0.00 O ATOM 0 H ASP A 25 -18.034 3.655 7.288 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.301 3.569 5.443 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -19.142 5.501 7.433 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -20.072 6.162 6.103 1.00 0.00 H new ATOM 367 N TRP A 26 -17.378 4.818 4.724 1.00 0.00 N ATOM 368 CA TRP A 26 -16.553 5.349 3.645 1.00 0.00 C ATOM 369 C TRP A 26 -16.903 4.688 2.316 1.00 0.00 C ATOM 370 O TRP A 26 -16.873 3.465 2.177 1.00 0.00 O ATOM 371 CB TRP A 26 -15.071 5.138 3.959 1.00 0.00 C ATOM 372 CG TRP A 26 -14.645 5.753 5.258 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.458 6.290 6.215 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.305 5.896 5.740 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.703 6.758 7.264 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.380 6.527 6.997 1.00 0.00 C ATOM 377 CE3 TRP A 26 -12.049 5.550 5.234 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.247 6.819 7.752 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.926 5.841 5.984 1.00 0.00 C ATOM 380 CH2 TRP A 26 -11.030 6.469 7.232 1.00 0.00 C ATOM 0 H TRP A 26 -16.859 4.557 5.563 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.751 6.417 3.561 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.861 4.069 3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.472 5.560 3.152 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.535 6.340 6.156 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.069 7.205 8.105 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.958 5.064 4.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.326 7.304 8.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.950 5.580 5.601 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.133 6.681 7.795 1.00 0.00 H new ATOM 391 N PRO A 27 -17.242 5.513 1.315 1.00 0.00 N ATOM 392 CA PRO A 27 -17.604 5.030 -0.021 1.00 0.00 C ATOM 393 C PRO A 27 -16.408 4.453 -0.772 1.00 0.00 C ATOM 394 O PRO A 27 -15.258 4.666 -0.387 1.00 0.00 O ATOM 395 CB PRO A 27 -18.121 6.287 -0.725 1.00 0.00 C ATOM 396 CG PRO A 27 -17.453 7.417 -0.021 1.00 0.00 C ATOM 397 CD PRO A 27 -17.299 6.981 1.410 1.00 0.00 C ATOM 0 HA PRO A 27 -18.331 4.219 0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.871 6.278 -1.786 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.206 6.362 -0.654 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.484 7.637 -0.468 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.050 8.327 -0.090 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.394 7.390 1.860 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.137 7.312 2.023 1.00 0.00 H new ATOM 405 N LYS A 28 -16.687 3.721 -1.845 1.00 0.00 N ATOM 406 CA LYS A 28 -15.635 3.114 -2.652 1.00 0.00 C ATOM 407 C LYS A 28 -15.143 4.082 -3.722 1.00 0.00 C ATOM 408 O LYS A 28 -13.957 4.109 -4.053 1.00 0.00 O ATOM 409 CB LYS A 28 -16.144 1.828 -3.307 1.00 0.00 C ATOM 410 CG LYS A 28 -15.969 0.593 -2.441 1.00 0.00 C ATOM 411 CD LYS A 28 -14.503 0.219 -2.293 1.00 0.00 C ATOM 412 CE LYS A 28 -14.050 -0.713 -3.406 1.00 0.00 C ATOM 413 NZ LYS A 28 -12.948 -1.611 -2.964 1.00 0.00 N ATOM 0 H LYS A 28 -17.633 3.534 -2.176 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.800 2.873 -1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.201 1.946 -3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.618 1.678 -4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.401 0.774 -1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.516 -0.241 -2.881 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.893 1.122 -2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.345 -0.262 -1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.895 -1.314 -3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.717 -0.123 -4.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.010 -2.515 -3.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.032 -1.162 -3.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.031 -1.785 -1.942 1.00 0.00 H new ATOM 427 N LYS A 29 -16.061 4.878 -4.261 1.00 0.00 N ATOM 428 CA LYS A 29 -15.721 5.851 -5.292 1.00 0.00 C ATOM 429 C LYS A 29 -16.029 7.270 -4.825 1.00 0.00 C ATOM 430 O LYS A 29 -17.130 7.554 -4.355 1.00 0.00 O ATOM 431 CB LYS A 29 -16.490 5.549 -6.580 1.00 0.00 C ATOM 432 CG LYS A 29 -15.750 4.618 -7.526 1.00 0.00 C ATOM 433 CD LYS A 29 -14.813 5.385 -8.443 1.00 0.00 C ATOM 434 CE LYS A 29 -14.321 4.515 -9.591 1.00 0.00 C ATOM 435 NZ LYS A 29 -15.242 4.569 -10.760 1.00 0.00 N ATOM 0 H LYS A 29 -17.047 4.868 -4.000 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.651 5.776 -5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.451 5.104 -6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.700 6.486 -7.096 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.180 3.889 -6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.469 4.059 -8.124 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.327 6.259 -8.842 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.960 5.751 -7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.327 4.843 -9.896 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.226 3.484 -9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.873 3.964 -11.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.184 4.232 -10.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.313 5.549 -11.101 1.00 0.00 H new ATOM 449 N VAL A 30 -15.048 8.158 -4.958 1.00 0.00 N ATOM 450 CA VAL A 30 -15.216 9.548 -4.552 1.00 0.00 C ATOM 451 C VAL A 30 -14.970 10.495 -5.720 1.00 0.00 C ATOM 452 O VAL A 30 -14.113 10.245 -6.568 1.00 0.00 O ATOM 453 CB VAL A 30 -14.262 9.914 -3.399 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.813 9.763 -3.835 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.536 11.329 -2.911 1.00 0.00 C ATOM 0 H VAL A 30 -14.129 7.939 -5.344 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.246 9.656 -4.211 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.440 9.227 -2.572 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.155 10.026 -3.007 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.628 8.731 -4.132 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.616 10.424 -4.679 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.853 11.572 -2.096 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.387 12.032 -3.731 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.564 11.399 -2.556 1.00 0.00 H new ATOM 465 N LYS A 31 -15.727 11.586 -5.759 1.00 0.00 N ATOM 466 CA LYS A 31 -15.592 12.575 -6.823 1.00 0.00 C ATOM 467 C LYS A 31 -14.955 13.857 -6.297 1.00 0.00 C ATOM 468 O LYS A 31 -15.652 14.816 -5.962 1.00 0.00 O ATOM 469 CB LYS A 31 -16.960 12.886 -7.435 1.00 0.00 C ATOM 470 CG LYS A 31 -16.939 14.050 -8.411 1.00 0.00 C ATOM 471 CD LYS A 31 -16.653 13.584 -9.829 1.00 0.00 C ATOM 472 CE LYS A 31 -17.937 13.258 -10.577 1.00 0.00 C ATOM 473 NZ LYS A 31 -18.621 12.063 -10.011 1.00 0.00 N ATOM 0 H LYS A 31 -16.441 11.808 -5.066 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.943 12.157 -7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.329 11.998 -7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.665 13.107 -6.634 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.898 14.566 -8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.181 14.770 -8.104 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -16.105 14.359 -10.365 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -16.013 12.702 -9.801 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.609 14.115 -10.535 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.710 13.082 -11.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.554 11.954 -10.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -18.048 11.215 -10.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.739 12.184 -8.985 1.00 0.00 H new ATOM 487 N HIS A 32 -13.628 13.868 -6.228 1.00 0.00 N ATOM 488 CA HIS A 32 -12.897 15.034 -5.744 1.00 0.00 C ATOM 489 C HIS A 32 -12.926 16.159 -6.774 1.00 0.00 C ATOM 490 O HIS A 32 -13.208 15.931 -7.950 1.00 0.00 O ATOM 491 CB HIS A 32 -11.450 14.658 -5.423 1.00 0.00 C ATOM 492 CG HIS A 32 -10.860 15.454 -4.300 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.955 16.476 -4.497 1.00 0.00 N ATOM 494 CD2 HIS A 32 -11.051 15.376 -2.963 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.613 16.990 -3.329 1.00 0.00 C ATOM 496 NE2 HIS A 32 -10.265 16.340 -2.381 1.00 0.00 N ATOM 0 H HIS A 32 -13.037 13.083 -6.501 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.384 15.385 -4.834 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.406 13.599 -5.169 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.840 14.797 -6.316 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.701 14.684 -2.449 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.919 17.803 -3.175 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -10.196 16.524 -1.380 1.00 0.00 H new ATOM 504 N VAL A 33 -12.635 17.375 -6.323 1.00 0.00 N ATOM 505 CA VAL A 33 -12.627 18.536 -7.205 1.00 0.00 C ATOM 506 C VAL A 33 -11.317 18.631 -7.978 1.00 0.00 C ATOM 507 O VAL A 33 -11.307 18.941 -9.170 1.00 0.00 O ATOM 508 CB VAL A 33 -12.841 19.842 -6.416 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.780 19.993 -5.337 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.832 21.038 -7.355 1.00 0.00 C ATOM 0 H VAL A 33 -12.402 17.582 -5.352 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.450 18.405 -7.907 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.816 19.798 -5.930 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.947 20.921 -4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.839 19.150 -4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.793 20.016 -5.798 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.984 21.952 -6.781 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.873 21.089 -7.870 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.632 20.932 -8.087 1.00 0.00 H new ATOM 520 N LEU A 34 -10.211 18.361 -7.292 1.00 0.00 N ATOM 521 CA LEU A 34 -8.893 18.415 -7.914 1.00 0.00 C ATOM 522 C LEU A 34 -8.766 17.365 -9.014 1.00 0.00 C ATOM 523 O LEU A 34 -8.006 17.539 -9.968 1.00 0.00 O ATOM 524 CB LEU A 34 -7.802 18.202 -6.863 1.00 0.00 C ATOM 525 CG LEU A 34 -7.691 19.279 -5.783 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.973 18.735 -4.558 1.00 0.00 C ATOM 527 CD2 LEU A 34 -6.972 20.505 -6.325 1.00 0.00 C ATOM 0 H LEU A 34 -10.201 18.103 -6.305 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.771 19.401 -8.362 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.978 17.243 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.842 18.128 -7.374 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.697 19.574 -5.487 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.904 19.516 -3.800 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.529 17.888 -4.156 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.971 18.411 -4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.902 21.261 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.970 20.225 -6.650 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.528 20.909 -7.171 1.00 0.00 H new ATOM 539 N HIS A 35 -9.518 16.277 -8.877 1.00 0.00 N ATOM 540 CA HIS A 35 -9.492 15.201 -9.860 1.00 0.00 C ATOM 541 C HIS A 35 -10.878 14.976 -10.456 1.00 0.00 C ATOM 542 O HIS A 35 -11.195 13.880 -10.916 1.00 0.00 O ATOM 543 CB HIS A 35 -8.983 13.909 -9.221 1.00 0.00 C ATOM 544 CG HIS A 35 -8.264 13.009 -10.178 1.00 0.00 C ATOM 545 ND1 HIS A 35 -7.007 13.287 -10.672 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.632 11.830 -10.731 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.633 12.318 -11.488 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.602 11.421 -11.542 1.00 0.00 N ATOM 0 H HIS A 35 -10.153 16.118 -8.094 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.814 15.492 -10.662 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.313 14.160 -8.398 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.827 13.369 -8.792 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.563 11.308 -10.565 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.695 12.267 -12.021 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.587 10.565 -12.096 1.00 0.00 H new ATOM 556 N GLU A 36 -11.699 16.022 -10.443 1.00 0.00 N ATOM 557 CA GLU A 36 -13.052 15.936 -10.981 1.00 0.00 C ATOM 558 C GLU A 36 -13.097 15.014 -12.196 1.00 0.00 C ATOM 559 O GLU A 36 -14.030 14.228 -12.357 1.00 0.00 O ATOM 560 CB GLU A 36 -13.561 17.327 -11.364 1.00 0.00 C ATOM 561 CG GLU A 36 -12.774 17.975 -12.490 1.00 0.00 C ATOM 562 CD GLU A 36 -13.324 17.629 -13.861 1.00 0.00 C ATOM 563 OE1 GLU A 36 -14.562 17.639 -14.024 1.00 0.00 O ATOM 564 OE2 GLU A 36 -12.515 17.349 -14.770 1.00 0.00 O ATOM 0 H GLU A 36 -11.451 16.937 -10.067 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.698 15.521 -10.207 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.608 17.253 -11.660 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.522 17.973 -10.487 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.786 19.057 -12.360 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -11.733 17.658 -12.430 1.00 0.00 H new ATOM 571 N GLU A 37 -12.082 15.118 -13.049 1.00 0.00 N ATOM 572 CA GLU A 37 -12.007 14.294 -14.250 1.00 0.00 C ATOM 573 C GLU A 37 -12.654 12.932 -14.016 1.00 0.00 C ATOM 574 O GLU A 37 -13.511 12.499 -14.787 1.00 0.00 O ATOM 575 CB GLU A 37 -10.550 14.112 -14.680 1.00 0.00 C ATOM 576 CG GLU A 37 -9.975 15.317 -15.406 1.00 0.00 C ATOM 577 CD GLU A 37 -10.914 15.863 -16.465 1.00 0.00 C ATOM 578 OE1 GLU A 37 -11.685 15.066 -17.041 1.00 0.00 O ATOM 579 OE2 GLU A 37 -10.879 17.085 -16.716 1.00 0.00 O ATOM 0 H GLU A 37 -11.301 15.764 -12.931 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.552 14.804 -15.045 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.943 13.906 -13.799 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.478 13.239 -15.329 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.754 16.101 -14.682 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.030 15.039 -15.872 1.00 0.00 H new ATOM 586 N HIS A 38 -12.237 12.260 -12.948 1.00 0.00 N ATOM 587 CA HIS A 38 -12.775 10.947 -12.612 1.00 0.00 C ATOM 588 C HIS A 38 -12.993 10.817 -11.107 1.00 0.00 C ATOM 589 O HIS A 38 -12.734 11.753 -10.351 1.00 0.00 O ATOM 590 CB HIS A 38 -11.831 9.846 -13.099 1.00 0.00 C ATOM 591 CG HIS A 38 -11.131 10.181 -14.379 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.763 10.103 -14.532 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.618 10.596 -15.573 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.438 10.457 -15.762 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.546 10.760 -16.415 1.00 0.00 N ATOM 0 H HIS A 38 -11.528 12.603 -12.300 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.738 10.838 -13.111 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.086 9.650 -12.328 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.399 8.926 -13.235 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.104 9.816 -13.808 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.656 10.766 -15.817 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.437 10.493 -16.166 1.00 0.00 H new ATOM 603 N GLU A 39 -13.472 9.653 -10.682 1.00 0.00 N ATOM 604 CA GLU A 39 -13.726 9.403 -9.268 1.00 0.00 C ATOM 605 C GLU A 39 -12.699 8.431 -8.693 1.00 0.00 C ATOM 606 O GLU A 39 -12.622 7.274 -9.108 1.00 0.00 O ATOM 607 CB GLU A 39 -15.137 8.845 -9.071 1.00 0.00 C ATOM 608 CG GLU A 39 -16.226 9.903 -9.148 1.00 0.00 C ATOM 609 CD GLU A 39 -17.515 9.462 -8.483 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.551 9.411 -7.235 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.488 9.167 -9.208 1.00 0.00 O ATOM 0 H GLU A 39 -13.692 8.869 -11.296 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.640 10.351 -8.738 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.327 8.084 -9.828 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.191 8.350 -8.101 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.872 10.819 -8.674 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.423 10.141 -10.193 1.00 0.00 H new ATOM 618 N LEU A 40 -11.911 8.910 -7.737 1.00 0.00 N ATOM 619 CA LEU A 40 -10.887 8.085 -7.105 1.00 0.00 C ATOM 620 C LEU A 40 -11.508 6.861 -6.439 1.00 0.00 C ATOM 621 O LEU A 40 -12.721 6.799 -6.243 1.00 0.00 O ATOM 622 CB LEU A 40 -10.111 8.904 -6.071 1.00 0.00 C ATOM 623 CG LEU A 40 -9.469 10.194 -6.582 1.00 0.00 C ATOM 624 CD1 LEU A 40 -9.040 10.039 -8.032 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.430 11.364 -6.430 1.00 0.00 C ATOM 0 H LEU A 40 -11.961 9.865 -7.382 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.200 7.745 -7.880 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.788 9.157 -5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.327 8.273 -5.651 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.582 10.398 -5.983 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.585 10.967 -8.378 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.316 9.228 -8.113 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.911 9.810 -8.647 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.957 12.274 -6.799 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.336 11.168 -7.004 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.687 11.489 -5.378 1.00 0.00 H new ATOM 637 N GLU A 41 -10.668 5.892 -6.093 1.00 0.00 N ATOM 638 CA GLU A 41 -11.135 4.670 -5.448 1.00 0.00 C ATOM 639 C GLU A 41 -10.344 4.391 -4.173 1.00 0.00 C ATOM 640 O GLU A 41 -9.114 4.333 -4.193 1.00 0.00 O ATOM 641 CB GLU A 41 -11.015 3.483 -6.406 1.00 0.00 C ATOM 642 CG GLU A 41 -11.664 2.212 -5.884 1.00 0.00 C ATOM 643 CD GLU A 41 -10.694 1.335 -5.117 1.00 0.00 C ATOM 644 OE1 GLU A 41 -9.516 1.254 -5.526 1.00 0.00 O ATOM 645 OE2 GLU A 41 -11.111 0.729 -4.108 1.00 0.00 O ATOM 0 H GLU A 41 -9.661 5.929 -6.248 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.183 4.808 -5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.471 3.749 -7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.960 3.289 -6.600 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.500 2.475 -5.236 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.074 1.648 -6.721 1.00 0.00 H new ATOM 652 N LEU A 42 -11.058 4.221 -3.066 1.00 0.00 N ATOM 653 CA LEU A 42 -10.424 3.948 -1.781 1.00 0.00 C ATOM 654 C LEU A 42 -9.456 2.774 -1.889 1.00 0.00 C ATOM 655 O LEU A 42 -9.855 1.614 -1.780 1.00 0.00 O ATOM 656 CB LEU A 42 -11.485 3.653 -0.719 1.00 0.00 C ATOM 657 CG LEU A 42 -11.030 3.771 0.736 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.556 5.186 1.033 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.154 3.374 1.681 1.00 0.00 C ATOM 0 H LEU A 42 -12.076 4.267 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.860 4.833 -1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.323 4.333 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.861 2.643 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.194 3.089 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.236 5.252 2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.720 5.434 0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.372 5.887 0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.812 3.464 2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -13.010 4.030 1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.447 2.343 1.485 1.00 0.00 H new ATOM 671 N THR A 43 -8.181 3.083 -2.103 1.00 0.00 N ATOM 672 CA THR A 43 -7.156 2.055 -2.225 1.00 0.00 C ATOM 673 C THR A 43 -6.356 1.920 -0.934 1.00 0.00 C ATOM 674 O THR A 43 -5.978 2.918 -0.320 1.00 0.00 O ATOM 675 CB THR A 43 -6.189 2.360 -3.385 1.00 0.00 C ATOM 676 OG1 THR A 43 -6.863 2.200 -4.638 1.00 0.00 O ATOM 677 CG2 THR A 43 -4.977 1.443 -3.334 1.00 0.00 C ATOM 0 H THR A 43 -7.834 4.038 -2.195 1.00 0.00 H new ATOM 0 HA THR A 43 -7.672 1.117 -2.429 1.00 0.00 H new ATOM 0 HB THR A 43 -5.849 3.391 -3.285 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.768 1.857 -4.481 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.309 1.677 -4.163 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.450 1.588 -2.391 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.302 0.406 -3.412 1.00 0.00 H new ATOM 685 N ARG A 44 -6.100 0.681 -0.528 1.00 0.00 N ATOM 686 CA ARG A 44 -5.345 0.416 0.691 1.00 0.00 C ATOM 687 C ARG A 44 -3.866 0.738 0.495 1.00 0.00 C ATOM 688 O ARG A 44 -3.243 0.284 -0.465 1.00 0.00 O ATOM 689 CB ARG A 44 -5.509 -1.046 1.110 1.00 0.00 C ATOM 690 CG ARG A 44 -6.684 -1.283 2.044 1.00 0.00 C ATOM 691 CD ARG A 44 -6.508 -0.543 3.360 1.00 0.00 C ATOM 692 NE ARG A 44 -5.131 -0.602 3.842 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.563 -1.708 4.311 1.00 0.00 C ATOM 694 NH1 ARG A 44 -5.251 -2.841 4.359 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.305 -1.683 4.731 1.00 0.00 N ATOM 0 H ARG A 44 -6.404 -0.156 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.738 1.059 1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.636 -1.659 0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.594 -1.380 1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.605 -0.956 1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.787 -2.351 2.237 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.803 0.499 3.232 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.173 -0.973 4.109 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.575 0.253 3.817 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.218 -2.865 4.036 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.813 -3.689 4.719 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.772 -0.814 4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.870 -2.533 5.091 1.00 0.00 H new ATOM 709 N VAL A 45 -3.311 1.526 1.410 1.00 0.00 N ATOM 710 CA VAL A 45 -1.906 1.909 1.339 1.00 0.00 C ATOM 711 C VAL A 45 -1.322 2.117 2.731 1.00 0.00 C ATOM 712 O VAL A 45 -1.970 2.687 3.608 1.00 0.00 O ATOM 713 CB VAL A 45 -1.716 3.197 0.516 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.256 3.622 0.519 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.221 3.001 -0.905 1.00 0.00 C ATOM 0 H VAL A 45 -3.813 1.912 2.210 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.380 1.091 0.846 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.301 3.992 0.978 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.141 4.534 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.067 3.806 1.544 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.354 2.831 0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.079 3.921 -1.472 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.666 2.192 -1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.281 2.749 -0.883 1.00 0.00 H new ATOM 725 N GLN A 46 -0.092 1.651 2.927 1.00 0.00 N ATOM 726 CA GLN A 46 0.580 1.786 4.214 1.00 0.00 C ATOM 727 C GLN A 46 0.940 3.242 4.489 1.00 0.00 C ATOM 728 O GLN A 46 0.656 3.770 5.564 1.00 0.00 O ATOM 729 CB GLN A 46 1.841 0.921 4.248 1.00 0.00 C ATOM 730 CG GLN A 46 2.725 1.182 5.456 1.00 0.00 C ATOM 731 CD GLN A 46 4.115 0.598 5.299 1.00 0.00 C ATOM 732 OE1 GLN A 46 4.952 1.142 4.578 1.00 0.00 O ATOM 733 NE2 GLN A 46 4.369 -0.516 5.976 1.00 0.00 N ATOM 0 H GLN A 46 0.459 1.177 2.211 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.105 1.447 4.991 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.551 -0.130 4.241 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.418 1.099 3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.803 2.257 5.619 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.255 0.758 6.344 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.646 -0.933 6.562 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.288 -0.955 5.910 1.00 0.00 H new ATOM 742 N VAL A 47 1.569 3.886 3.511 1.00 0.00 N ATOM 743 CA VAL A 47 1.969 5.282 3.648 1.00 0.00 C ATOM 744 C VAL A 47 2.005 5.978 2.292 1.00 0.00 C ATOM 745 O VAL A 47 2.289 5.354 1.269 1.00 0.00 O ATOM 746 CB VAL A 47 3.351 5.407 4.314 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.973 6.761 4.005 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.240 5.194 5.816 1.00 0.00 C ATOM 0 H VAL A 47 1.813 3.464 2.615 1.00 0.00 H new ATOM 0 HA VAL A 47 1.224 5.764 4.281 1.00 0.00 H new ATOM 0 HB VAL A 47 4.002 4.633 3.907 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.949 6.831 4.484 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.089 6.870 2.927 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.326 7.553 4.382 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.226 5.286 6.270 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.573 5.944 6.242 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.841 4.199 6.014 1.00 0.00 H new ATOM 758 N TYR A 48 1.716 7.275 2.291 1.00 0.00 N ATOM 759 CA TYR A 48 1.713 8.057 1.061 1.00 0.00 C ATOM 760 C TYR A 48 1.717 9.552 1.365 1.00 0.00 C ATOM 761 O TYR A 48 1.810 9.962 2.523 1.00 0.00 O ATOM 762 CB TYR A 48 0.494 7.701 0.208 1.00 0.00 C ATOM 763 CG TYR A 48 -0.824 8.050 0.862 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.362 7.245 1.858 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.531 9.185 0.483 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.567 7.560 2.457 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.735 9.508 1.077 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.249 8.692 2.064 1.00 0.00 C ATOM 769 OH TYR A 48 -4.449 9.010 2.659 1.00 0.00 O ATOM 0 H TYR A 48 1.481 7.807 3.129 1.00 0.00 H new ATOM 0 HA TYR A 48 2.619 7.816 0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.565 8.221 -0.747 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.511 6.633 -0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.830 6.358 2.169 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.132 9.825 -0.290 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.972 6.923 3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.271 10.394 0.771 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.924 8.187 2.898 1.00 0.00 H new ATOM 779 N THR A 49 1.614 10.363 0.317 1.00 0.00 N ATOM 780 CA THR A 49 1.605 11.812 0.470 1.00 0.00 C ATOM 781 C THR A 49 0.414 12.434 -0.250 1.00 0.00 C ATOM 782 O THR A 49 0.388 12.509 -1.479 1.00 0.00 O ATOM 783 CB THR A 49 2.903 12.442 -0.071 1.00 0.00 C ATOM 784 OG1 THR A 49 4.035 11.680 0.365 1.00 0.00 O ATOM 785 CG2 THR A 49 3.043 13.881 0.400 1.00 0.00 C ATOM 0 H THR A 49 1.536 10.040 -0.647 1.00 0.00 H new ATOM 0 HA THR A 49 1.528 12.016 1.538 1.00 0.00 H new ATOM 0 HB THR A 49 2.858 12.436 -1.160 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.856 12.085 0.016 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.967 14.305 0.006 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.195 14.465 0.043 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.068 13.906 1.489 1.00 0.00 H new ATOM 793 N CYS A 50 -0.571 12.880 0.522 1.00 0.00 N ATOM 794 CA CYS A 50 -1.766 13.496 -0.042 1.00 0.00 C ATOM 795 C CYS A 50 -1.409 14.749 -0.836 1.00 0.00 C ATOM 796 O CYS A 50 -0.419 15.420 -0.545 1.00 0.00 O ATOM 797 CB CYS A 50 -2.756 13.849 1.070 1.00 0.00 C ATOM 798 SG CYS A 50 -4.311 14.587 0.474 1.00 0.00 S ATOM 0 H CYS A 50 -0.565 12.826 1.541 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.230 12.778 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.988 12.946 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.278 14.544 1.761 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.320 13.962 1.006 1.00 0.00 H new ATOM 803 N ASP A 51 -2.222 15.057 -1.840 1.00 0.00 N ATOM 804 CA ASP A 51 -1.993 16.230 -2.677 1.00 0.00 C ATOM 805 C ASP A 51 -3.051 17.298 -2.416 1.00 0.00 C ATOM 806 O ASP A 51 -3.369 18.100 -3.294 1.00 0.00 O ATOM 807 CB ASP A 51 -2.000 15.838 -4.155 1.00 0.00 C ATOM 808 CG ASP A 51 -0.952 14.792 -4.482 1.00 0.00 C ATOM 809 OD1 ASP A 51 0.095 14.769 -3.801 1.00 0.00 O ATOM 810 OD2 ASP A 51 -1.178 13.998 -5.419 1.00 0.00 O ATOM 0 H ASP A 51 -3.045 14.511 -2.095 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.016 16.642 -2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.986 15.456 -4.422 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.826 16.725 -4.764 1.00 0.00 H new ATOM 815 N LYS A 52 -3.593 17.302 -1.203 1.00 0.00 N ATOM 816 CA LYS A 52 -4.615 18.271 -0.825 1.00 0.00 C ATOM 817 C LYS A 52 -4.221 19.008 0.451 1.00 0.00 C ATOM 818 O LYS A 52 -4.155 20.237 0.475 1.00 0.00 O ATOM 819 CB LYS A 52 -5.962 17.572 -0.627 1.00 0.00 C ATOM 820 CG LYS A 52 -7.152 18.513 -0.694 1.00 0.00 C ATOM 821 CD LYS A 52 -8.377 17.911 -0.027 1.00 0.00 C ATOM 822 CE LYS A 52 -9.467 18.952 0.179 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.088 19.367 -1.109 1.00 0.00 N ATOM 0 H LYS A 52 -3.342 16.645 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.705 18.999 -1.631 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.077 16.800 -1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.962 17.069 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.899 19.456 -0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.379 18.741 -1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.762 17.095 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.095 17.482 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.235 18.548 0.839 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.046 19.825 0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.688 20.202 -0.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.342 19.600 -1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.669 18.589 -1.481 1.00 0.00 H new ATOM 837 N CYS A 53 -3.957 18.249 1.510 1.00 0.00 N ATOM 838 CA CYS A 53 -3.568 18.829 2.789 1.00 0.00 C ATOM 839 C CYS A 53 -2.058 18.737 2.992 1.00 0.00 C ATOM 840 O CYS A 53 -1.522 19.249 3.973 1.00 0.00 O ATOM 841 CB CYS A 53 -4.292 18.120 3.936 1.00 0.00 C ATOM 842 SG CYS A 53 -4.032 16.318 3.977 1.00 0.00 S ATOM 0 H CYS A 53 -4.006 17.230 1.507 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.853 19.881 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.957 18.546 4.882 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.360 18.321 3.856 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.095 15.898 5.206 1.00 0.00 H new ATOM 847 N GLU A 54 -1.380 18.081 2.056 1.00 0.00 N ATOM 848 CA GLU A 54 0.067 17.921 2.132 1.00 0.00 C ATOM 849 C GLU A 54 0.456 17.047 3.321 1.00 0.00 C ATOM 850 O GLU A 54 1.525 17.218 3.906 1.00 0.00 O ATOM 851 CB GLU A 54 0.748 19.287 2.245 1.00 0.00 C ATOM 852 CG GLU A 54 0.399 20.236 1.111 1.00 0.00 C ATOM 853 CD GLU A 54 0.704 21.683 1.447 1.00 0.00 C ATOM 854 OE1 GLU A 54 1.868 21.981 1.788 1.00 0.00 O ATOM 855 OE2 GLU A 54 -0.222 22.518 1.368 1.00 0.00 O ATOM 0 H GLU A 54 -1.809 17.652 1.236 1.00 0.00 H new ATOM 0 HA GLU A 54 0.401 17.431 1.218 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.466 19.747 3.192 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.828 19.144 2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.955 19.949 0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.660 20.138 0.873 1.00 0.00 H new ATOM 862 N GLU A 55 -0.420 16.111 3.671 1.00 0.00 N ATOM 863 CA GLU A 55 -0.169 15.211 4.791 1.00 0.00 C ATOM 864 C GLU A 55 0.063 13.784 4.301 1.00 0.00 C ATOM 865 O GLU A 55 0.068 13.524 3.098 1.00 0.00 O ATOM 866 CB GLU A 55 -1.344 15.240 5.771 1.00 0.00 C ATOM 867 CG GLU A 55 -1.605 16.613 6.366 1.00 0.00 C ATOM 868 CD GLU A 55 -2.108 16.544 7.795 1.00 0.00 C ATOM 869 OE1 GLU A 55 -3.151 15.895 8.026 1.00 0.00 O ATOM 870 OE2 GLU A 55 -1.461 17.138 8.682 1.00 0.00 O ATOM 0 H GLU A 55 -1.309 15.956 3.196 1.00 0.00 H new ATOM 0 HA GLU A 55 0.731 15.552 5.303 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.243 14.899 5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.150 14.534 6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.686 17.198 6.336 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.337 17.138 5.752 1.00 0.00 H new ATOM 877 N GLU A 56 0.255 12.865 5.242 1.00 0.00 N ATOM 878 CA GLU A 56 0.489 11.466 4.906 1.00 0.00 C ATOM 879 C GLU A 56 -0.553 10.567 5.564 1.00 0.00 C ATOM 880 O GLU A 56 -0.690 10.548 6.786 1.00 0.00 O ATOM 881 CB GLU A 56 1.893 11.042 5.342 1.00 0.00 C ATOM 882 CG GLU A 56 2.065 9.537 5.460 1.00 0.00 C ATOM 883 CD GLU A 56 3.241 9.151 6.337 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.389 9.473 5.964 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.014 8.527 7.394 1.00 0.00 O ATOM 0 H GLU A 56 0.253 13.064 6.242 1.00 0.00 H new ATOM 0 HA GLU A 56 0.404 11.359 3.825 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.619 11.427 4.626 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.120 11.502 6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.153 9.102 5.869 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.203 9.112 4.466 1.00 0.00 H new ATOM 892 N GLY A 57 -1.287 9.822 4.742 1.00 0.00 N ATOM 893 CA GLY A 57 -2.308 8.931 5.262 1.00 0.00 C ATOM 894 C GLY A 57 -1.755 7.571 5.637 1.00 0.00 C ATOM 895 O GLY A 57 -0.540 7.370 5.657 1.00 0.00 O ATOM 0 H GLY A 57 -1.193 9.820 3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.771 9.386 6.138 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.092 8.807 4.515 1.00 0.00 H new ATOM 899 N THR A 58 -2.648 6.633 5.937 1.00 0.00 N ATOM 900 CA THR A 58 -2.242 5.285 6.316 1.00 0.00 C ATOM 901 C THR A 58 -3.426 4.325 6.286 1.00 0.00 C ATOM 902 O THR A 58 -4.543 4.692 6.653 1.00 0.00 O ATOM 903 CB THR A 58 -1.613 5.263 7.722 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.422 6.017 8.632 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.204 5.834 7.694 1.00 0.00 C ATOM 0 H THR A 58 -3.657 6.782 5.925 1.00 0.00 H new ATOM 0 HA THR A 58 -1.498 4.962 5.588 1.00 0.00 H new ATOM 0 HB THR A 58 -1.560 4.227 8.056 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.017 5.997 9.524 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.219 5.808 8.698 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.416 5.239 7.023 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.236 6.865 7.341 1.00 0.00 H new ATOM 913 N ILE A 59 -3.175 3.097 5.848 1.00 0.00 N ATOM 914 CA ILE A 59 -4.221 2.084 5.772 1.00 0.00 C ATOM 915 C ILE A 59 -5.455 2.621 5.055 1.00 0.00 C ATOM 916 O ILE A 59 -6.567 2.140 5.268 1.00 0.00 O ATOM 917 CB ILE A 59 -4.629 1.590 7.172 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.387 1.251 7.999 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.545 0.381 7.061 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.499 0.209 7.357 1.00 0.00 C ATOM 0 H ILE A 59 -2.256 2.779 5.540 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.810 1.248 5.206 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.173 2.387 7.678 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.808 2.161 8.160 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.700 0.895 8.980 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.825 0.044 8.059 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.442 0.654 6.506 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.025 -0.422 6.539 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.639 0.019 7.999 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.062 -0.715 7.221 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.156 0.571 6.388 1.00 0.00 H new ATOM 932 N TRP A 60 -5.249 3.620 4.203 1.00 0.00 N ATOM 933 CA TRP A 60 -6.345 4.221 3.452 1.00 0.00 C ATOM 934 C TRP A 60 -5.834 5.325 2.533 1.00 0.00 C ATOM 935 O TRP A 60 -4.990 6.130 2.925 1.00 0.00 O ATOM 936 CB TRP A 60 -7.398 4.784 4.409 1.00 0.00 C ATOM 937 CG TRP A 60 -8.349 3.746 4.923 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.743 3.565 6.218 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.024 2.746 4.153 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.622 2.512 6.299 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.812 1.994 5.046 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.042 2.414 2.795 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.606 0.931 4.623 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.830 1.359 2.378 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.604 0.628 3.289 1.00 0.00 C ATOM 0 H TRP A 60 -4.334 4.030 4.016 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.800 3.444 2.838 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.896 5.256 5.253 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.963 5.563 3.898 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.412 4.162 7.055 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.062 2.171 7.154 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.450 2.972 2.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.203 0.366 5.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.850 1.093 1.331 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.211 -0.191 2.931 1.00 0.00 H new ATOM 956 N SER A 61 -6.352 5.356 1.309 1.00 0.00 N ATOM 957 CA SER A 61 -5.944 6.360 0.333 1.00 0.00 C ATOM 958 C SER A 61 -6.724 6.199 -0.969 1.00 0.00 C ATOM 959 O SER A 61 -6.664 5.154 -1.617 1.00 0.00 O ATOM 960 CB SER A 61 -4.443 6.254 0.057 1.00 0.00 C ATOM 961 OG SER A 61 -4.080 4.929 -0.288 1.00 0.00 O ATOM 0 H SER A 61 -7.054 4.698 0.970 1.00 0.00 H new ATOM 0 HA SER A 61 -6.161 7.344 0.748 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.170 6.931 -0.752 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.885 6.569 0.939 1.00 0.00 H new ATOM 0 HG SER A 61 -4.889 4.387 -0.402 1.00 0.00 H new ATOM 967 N TYR A 62 -7.455 7.242 -1.345 1.00 0.00 N ATOM 968 CA TYR A 62 -8.250 7.218 -2.568 1.00 0.00 C ATOM 969 C TYR A 62 -7.358 7.348 -3.799 1.00 0.00 C ATOM 970 O TYR A 62 -6.958 8.449 -4.177 1.00 0.00 O ATOM 971 CB TYR A 62 -9.284 8.345 -2.552 1.00 0.00 C ATOM 972 CG TYR A 62 -10.518 8.022 -1.741 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.498 7.173 -2.238 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.704 8.567 -0.476 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.628 6.876 -1.501 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.830 8.275 0.269 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.789 7.429 -0.248 1.00 0.00 C ATOM 978 OH TYR A 62 -13.913 7.135 0.491 1.00 0.00 O ATOM 0 H TYR A 62 -7.514 8.115 -0.821 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.768 6.260 -2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.821 9.246 -2.150 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.581 8.569 -3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.375 6.737 -3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.955 9.230 -0.069 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.381 6.215 -1.904 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.959 8.707 1.251 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.318 6.308 0.155 1.00 0.00 H new ATOM 988 N HIS A 63 -7.052 6.214 -4.422 1.00 0.00 N ATOM 989 CA HIS A 63 -6.209 6.199 -5.612 1.00 0.00 C ATOM 990 C HIS A 63 -7.036 5.906 -6.860 1.00 0.00 C ATOM 991 O HIS A 63 -8.070 5.240 -6.790 1.00 0.00 O ATOM 992 CB HIS A 63 -5.100 5.157 -5.464 1.00 0.00 C ATOM 993 CG HIS A 63 -4.430 4.808 -6.758 1.00 0.00 C ATOM 994 ND1 HIS A 63 -4.826 4.004 -7.771 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.198 5.307 -7.126 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -3.838 4.031 -8.724 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -2.866 4.825 -8.310 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.375 5.294 -4.122 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.758 7.185 -5.720 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.351 5.532 -4.766 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.520 4.252 -5.026 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -2.598 5.986 -6.538 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -3.853 3.491 -9.659 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -2.006 5.031 -8.818 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.575 6.407 -8.001 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.272 6.200 -9.265 1.00 0.00 C ATOM 1007 C CYS A 64 -6.401 5.421 -10.245 1.00 0.00 C ATOM 1008 O CYS A 64 -5.323 5.874 -10.630 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.671 7.544 -9.877 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.125 7.453 -11.639 1.00 0.00 S ATOM 0 H CYS A 64 -5.721 6.960 -8.076 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.172 5.618 -9.064 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.513 7.951 -9.316 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.843 8.244 -9.762 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.449 8.638 -12.065 1.00 0.00 H new ATOM 1015 N ASP A 65 -6.876 4.247 -10.646 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.141 3.404 -11.583 1.00 0.00 C ATOM 1017 C ASP A 65 -6.252 3.947 -13.004 1.00 0.00 C ATOM 1018 O ASP A 65 -6.320 3.184 -13.966 1.00 0.00 O ATOM 1019 CB ASP A 65 -6.666 1.968 -11.530 1.00 0.00 C ATOM 1020 CG ASP A 65 -5.867 1.027 -12.410 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -4.661 1.281 -12.609 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -6.448 0.036 -12.899 1.00 0.00 O ATOM 0 H ASP A 65 -7.767 3.857 -10.337 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.091 3.410 -11.292 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.636 1.611 -10.501 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.710 1.954 -11.842 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.270 5.271 -13.126 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.374 5.916 -14.430 1.00 0.00 C ATOM 1029 C GLU A 66 -5.380 7.067 -14.549 1.00 0.00 C ATOM 1030 O GLU A 66 -4.815 7.307 -15.617 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.797 6.430 -14.657 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.176 6.546 -16.124 1.00 0.00 C ATOM 1033 CD GLU A 66 -7.999 5.241 -16.877 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -8.513 4.208 -16.401 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -7.346 5.254 -17.941 1.00 0.00 O ATOM 0 H GLU A 66 -6.214 5.917 -12.339 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.137 5.175 -15.193 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.500 5.760 -14.161 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.901 7.407 -14.185 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -9.214 6.869 -16.203 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.566 7.318 -16.593 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.172 7.777 -13.445 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.248 8.904 -13.424 1.00 0.00 C ATOM 1044 C CYS A 67 -3.210 8.736 -12.317 1.00 0.00 C ATOM 1045 O CYS A 67 -2.268 9.521 -12.211 1.00 0.00 O ATOM 1046 CB CYS A 67 -5.013 10.214 -13.226 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.623 10.271 -14.076 1.00 0.00 S ATOM 0 H CYS A 67 -5.631 7.591 -12.553 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.730 8.935 -14.382 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.172 10.372 -12.159 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.397 11.040 -13.582 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.355 11.211 -13.556 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.391 7.708 -11.496 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.470 7.435 -10.399 1.00 0.00 C ATOM 1054 C ASP A 68 -2.535 8.539 -9.348 1.00 0.00 C ATOM 1055 O ASP A 68 -1.518 9.140 -9.001 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.041 7.298 -10.925 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.036 7.056 -9.817 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -0.455 6.639 -8.717 1.00 0.00 O ATOM 1059 OD2 ASP A 68 1.170 7.285 -10.048 1.00 0.00 O ATOM 0 H ASP A 68 -4.167 7.050 -11.569 1.00 0.00 H new ATOM 0 HA ASP A 68 -2.768 6.496 -9.933 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -0.997 6.474 -11.638 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.768 8.203 -11.467 1.00 0.00 H new ATOM 1064 N PHE A 69 -3.737 8.801 -8.846 1.00 0.00 N ATOM 1065 CA PHE A 69 -3.935 9.835 -7.837 1.00 0.00 C ATOM 1066 C PHE A 69 -3.923 9.234 -6.434 1.00 0.00 C ATOM 1067 O PHE A 69 -3.897 8.015 -6.269 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.257 10.567 -8.078 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.260 11.981 -7.572 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.193 12.826 -7.831 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.330 12.466 -6.837 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.193 14.128 -7.366 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.336 13.767 -6.370 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.266 14.599 -6.635 1.00 0.00 C ATOM 0 H PHE A 69 -4.589 8.312 -9.121 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.114 10.547 -7.917 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.471 10.572 -9.147 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.062 10.015 -7.594 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.352 12.463 -8.403 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.169 11.820 -6.627 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.355 14.776 -7.574 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.176 14.132 -5.799 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.268 15.616 -6.271 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.940 10.100 -5.426 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.931 9.657 -4.037 1.00 0.00 C ATOM 1086 C ASP A 70 -4.450 10.754 -3.113 1.00 0.00 C ATOM 1087 O ASP A 70 -3.948 11.878 -3.123 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.518 9.247 -3.619 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.884 8.276 -4.596 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -2.333 7.112 -4.652 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -0.939 8.681 -5.305 1.00 0.00 O ATOM 0 H ASP A 70 -3.960 11.113 -5.545 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.591 8.794 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.893 10.137 -3.539 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.553 8.791 -2.629 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.460 10.420 -2.316 1.00 0.00 N ATOM 1097 CA LEU A 71 -6.048 11.378 -1.386 1.00 0.00 C ATOM 1098 C LEU A 71 -6.275 10.740 -0.019 1.00 0.00 C ATOM 1099 O LEU A 71 -6.001 9.555 0.178 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.372 11.908 -1.939 1.00 0.00 C ATOM 1101 CG LEU A 71 -7.266 13.044 -2.958 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.647 13.445 -3.455 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.547 14.239 -2.352 1.00 0.00 C ATOM 0 H LEU A 71 -5.888 9.494 -2.295 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.351 12.208 -1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.907 11.079 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.981 12.252 -1.103 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.685 12.690 -3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.552 14.254 -4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -9.126 12.588 -3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.253 13.780 -2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.481 15.037 -3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.101 14.594 -1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.543 13.943 -2.047 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.778 11.532 0.922 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.045 11.044 2.271 1.00 0.00 C ATOM 1117 C HIS A 72 -8.504 10.623 2.417 1.00 0.00 C ATOM 1118 O HIS A 72 -9.390 11.186 1.775 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.707 12.121 3.302 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.261 12.141 3.695 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.426 13.207 3.437 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.505 11.217 4.333 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.217 12.938 3.898 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.239 11.736 4.446 1.00 0.00 N ATOM 0 H HIS A 72 -7.009 12.515 0.776 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.414 10.173 2.447 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.979 13.096 2.899 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.315 11.963 4.193 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.699 14.069 2.964 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -4.836 10.252 4.687 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.358 13.589 3.837 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.745 9.629 3.266 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.096 9.134 3.498 1.00 0.00 C ATOM 1134 C ALA A 73 -11.046 10.274 3.851 1.00 0.00 C ATOM 1135 O ALA A 73 -12.196 10.297 3.411 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.092 8.087 4.602 1.00 0.00 C ATOM 0 H ALA A 73 -8.022 9.151 3.804 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.451 8.673 2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.108 7.726 4.765 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.453 7.253 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.713 8.530 5.523 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.559 11.219 4.648 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.363 12.363 5.060 1.00 0.00 C ATOM 1144 C LYS A 74 -11.410 13.419 3.960 1.00 0.00 C ATOM 1145 O LYS A 74 -12.461 13.999 3.687 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.799 12.973 6.345 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.365 13.457 6.209 1.00 0.00 C ATOM 1148 CD LYS A 74 -8.857 14.063 7.506 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.209 15.540 7.607 1.00 0.00 C ATOM 1150 NZ LYS A 74 -8.853 16.105 8.937 1.00 0.00 N ATOM 0 H LYS A 74 -9.610 11.215 5.022 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.378 12.014 5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.429 13.809 6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -10.850 12.231 7.142 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.724 12.624 5.920 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.304 14.198 5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.287 13.527 8.352 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.776 13.941 7.567 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -8.686 16.092 6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -10.276 15.672 7.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -9.108 17.113 8.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -9.371 15.595 9.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -7.830 16.002 9.095 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.265 13.663 3.331 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.175 14.648 2.261 1.00 0.00 C ATOM 1166 C CYS A 75 -11.197 14.356 1.166 1.00 0.00 C ATOM 1167 O CYS A 75 -11.855 15.264 0.658 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.765 14.661 1.668 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.555 15.606 2.648 1.00 0.00 S ATOM 0 H CYS A 75 -9.386 13.191 3.545 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.392 15.629 2.684 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.414 13.634 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.809 15.080 0.663 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.374 15.083 2.500 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.324 13.083 0.807 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.267 12.671 -0.226 1.00 0.00 C ATOM 1176 C ALA A 76 -13.707 12.833 0.249 1.00 0.00 C ATOM 1177 O ALA A 76 -14.566 13.312 -0.492 1.00 0.00 O ATOM 1178 CB ALA A 76 -12.003 11.229 -0.636 1.00 0.00 C ATOM 0 H ALA A 76 -10.786 12.319 1.216 1.00 0.00 H new ATOM 0 HA ALA A 76 -12.124 13.316 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.714 10.934 -1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.988 11.141 -1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -12.117 10.578 0.230 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.965 12.430 1.488 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.303 12.530 2.062 1.00 0.00 C ATOM 1186 C LEU A 77 -15.689 13.987 2.292 1.00 0.00 C ATOM 1187 O LEU A 77 -16.622 14.497 1.673 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.372 11.758 3.381 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.670 10.262 3.269 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.421 9.567 4.598 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -17.102 10.037 2.807 1.00 0.00 C ATOM 0 H LEU A 77 -13.266 12.031 2.115 1.00 0.00 H new ATOM 0 HA LEU A 77 -16.009 12.094 1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.422 11.881 3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.139 12.215 4.007 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.998 9.832 2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.638 8.504 4.499 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.379 9.699 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -16.067 10.000 5.362 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.297 8.967 2.733 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.790 10.482 3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.247 10.501 1.831 1.00 0.00 H new