USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 451 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 18 TYR OH : rot 150:sc= -0.264 USER MOD Set 1.2: A 75 GLN :FLIP amide:sc= 0.736 F(o=-1.2,f=0.47) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.868! X(o=-0.87!,f=-0.7) USER MOD Single : A 26 THR OG1 : rot 129:sc= -0.527 USER MOD Single : A 38 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.2) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.03 X(o=-1,f=-0.77) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.231 K(o=-0.23,f=-0.75) USER MOD Single : A 51 SER OG : rot 74:sc= 0.021 USER MOD Single : A 52 THR OG1 : rot 56:sc= 0.335 USER MOD Single : A 58 GLN : amide:sc= -0.253 K(o=-0.25,f=-4!) USER MOD Single : A 70 GLN :FLIP amide:sc= -1.37 F(o=-2.5,f=-1.4) USER MOD Single : A 76 THR OG1 : rot -62:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.722 5.697 2.415 1.00 0.00 N ATOM 198 CA CYS A 14 -1.524 5.662 3.284 1.00 0.00 C ATOM 199 C CYS A 14 -0.982 7.057 3.589 1.00 0.00 C ATOM 200 O CYS A 14 -0.390 7.706 2.725 1.00 0.00 O ATOM 201 CB CYS A 14 -0.405 4.808 2.656 1.00 0.00 C ATOM 202 SG CYS A 14 1.279 5.333 3.119 1.00 0.00 S ATOM 0 HA CYS A 14 -1.845 5.210 4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.545 3.769 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.500 4.844 1.571 1.00 0.00 H new ATOM 207 N SER A 15 -1.154 7.501 4.828 1.00 0.00 N ATOM 208 CA SER A 15 -0.672 8.820 5.222 1.00 0.00 C ATOM 209 C SER A 15 0.711 8.682 5.839 1.00 0.00 C ATOM 210 O SER A 15 0.879 8.046 6.879 1.00 0.00 O ATOM 211 CB SER A 15 -1.630 9.485 6.218 1.00 0.00 C ATOM 212 OG SER A 15 -2.981 9.252 5.861 1.00 0.00 O ATOM 0 H SER A 15 -1.617 6.975 5.569 1.00 0.00 H new ATOM 0 HA SER A 15 -0.620 9.453 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.444 9.098 7.220 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.439 10.558 6.250 1.00 0.00 H new ATOM 0 HG SER A 15 -3.571 9.685 6.513 1.00 0.00 H new ATOM 218 N GLY A 16 1.696 9.285 5.190 1.00 0.00 N ATOM 219 CA GLY A 16 3.053 9.180 5.658 1.00 0.00 C ATOM 220 C GLY A 16 4.062 9.769 4.699 1.00 0.00 C ATOM 221 O GLY A 16 3.713 10.477 3.755 1.00 0.00 O ATOM 0 H GLY A 16 1.574 9.845 4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.139 9.685 6.620 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.292 8.130 5.827 1.00 0.00 H new ATOM 225 N LEU A 17 5.321 9.458 4.965 1.00 0.00 N ATOM 226 CA LEU A 17 6.433 9.893 4.137 1.00 0.00 C ATOM 227 C LEU A 17 6.255 9.411 2.700 1.00 0.00 C ATOM 228 O LEU A 17 6.575 10.123 1.747 1.00 0.00 O ATOM 229 CB LEU A 17 7.734 9.325 4.723 1.00 0.00 C ATOM 230 CG LEU A 17 9.021 10.032 4.305 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.369 9.721 2.858 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.874 11.525 4.522 1.00 0.00 C ATOM 0 H LEU A 17 5.601 8.893 5.767 1.00 0.00 H new ATOM 0 HA LEU A 17 6.471 10.982 4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.663 9.355 5.810 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.810 8.276 4.438 1.00 0.00 H new ATOM 0 HG LEU A 17 9.842 9.666 4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.290 10.237 2.586 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.507 8.646 2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.560 10.056 2.209 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.793 12.028 4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.044 11.900 3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.679 11.722 5.576 1.00 0.00 H new ATOM 244 N TYR A 18 5.722 8.205 2.558 1.00 0.00 N ATOM 245 CA TYR A 18 5.533 7.597 1.240 1.00 0.00 C ATOM 246 C TYR A 18 4.250 8.072 0.563 1.00 0.00 C ATOM 247 O TYR A 18 4.212 8.287 -0.649 1.00 0.00 O ATOM 248 CB TYR A 18 5.501 6.081 1.413 1.00 0.00 C ATOM 249 CG TYR A 18 5.966 5.624 2.779 1.00 0.00 C ATOM 250 CD1 TYR A 18 7.319 5.565 3.086 1.00 0.00 C ATOM 251 CD2 TYR A 18 5.051 5.267 3.767 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.751 5.161 4.334 1.00 0.00 C ATOM 253 CE2 TYR A 18 5.478 4.866 5.018 1.00 0.00 C ATOM 254 CZ TYR A 18 6.827 4.815 5.297 1.00 0.00 C ATOM 255 OH TYR A 18 7.252 4.416 6.542 1.00 0.00 O ATOM 0 H TYR A 18 5.411 7.625 3.337 1.00 0.00 H new ATOM 0 HA TYR A 18 6.360 7.898 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.485 5.725 1.245 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.130 5.622 0.650 1.00 0.00 H new ATOM 0 HD1 TYR A 18 8.046 5.840 2.336 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.993 5.304 3.552 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.807 5.116 4.554 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.757 4.593 5.775 1.00 0.00 H new ATOM 0 HH TYR A 18 6.579 4.661 7.211 1.00 0.00 H new ATOM 265 N GLY A 19 3.221 8.251 1.367 1.00 0.00 N ATOM 266 CA GLY A 19 1.936 8.750 0.894 1.00 0.00 C ATOM 267 C GLY A 19 1.267 7.917 -0.199 1.00 0.00 C ATOM 268 O GLY A 19 0.086 8.123 -0.477 1.00 0.00 O ATOM 0 H GLY A 19 3.248 8.056 2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.256 8.815 1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.076 9.764 0.519 1.00 0.00 H new ATOM 272 N THR A 20 1.990 6.981 -0.823 1.00 0.00 N ATOM 273 CA THR A 20 1.403 6.175 -1.895 1.00 0.00 C ATOM 274 C THR A 20 1.135 4.740 -1.456 1.00 0.00 C ATOM 275 O THR A 20 2.043 4.025 -1.038 1.00 0.00 O ATOM 276 CB THR A 20 2.298 6.149 -3.144 1.00 0.00 C ATOM 277 OG1 THR A 20 2.681 7.483 -3.503 1.00 0.00 O ATOM 278 CG2 THR A 20 1.562 5.501 -4.307 1.00 0.00 C ATOM 0 H THR A 20 2.964 6.766 -0.609 1.00 0.00 H new ATOM 0 HA THR A 20 0.455 6.654 -2.139 1.00 0.00 H new ATOM 0 HB THR A 20 3.191 5.566 -2.918 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.252 7.456 -4.299 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.208 5.489 -5.185 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.291 4.479 -4.042 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.659 6.070 -4.528 1.00 0.00 H new ATOM 286 N ALA A 21 -0.114 4.316 -1.604 1.00 0.00 N ATOM 287 CA ALA A 21 -0.523 2.970 -1.212 1.00 0.00 C ATOM 288 C ALA A 21 -0.345 1.986 -2.365 1.00 0.00 C ATOM 289 O ALA A 21 -1.128 1.982 -3.314 1.00 0.00 O ATOM 290 CB ALA A 21 -1.971 2.983 -0.738 1.00 0.00 C ATOM 0 H ALA A 21 -0.865 4.886 -1.994 1.00 0.00 H new ATOM 0 HA ALA A 21 0.114 2.641 -0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.268 1.975 -0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.068 3.651 0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.615 3.333 -1.545 1.00 0.00 H new ATOM 296 N GLN A 22 0.689 1.151 -2.274 1.00 0.00 N ATOM 297 CA GLN A 22 0.974 0.168 -3.316 1.00 0.00 C ATOM 298 C GLN A 22 1.177 -1.224 -2.718 1.00 0.00 C ATOM 299 O GLN A 22 1.079 -1.412 -1.507 1.00 0.00 O ATOM 300 CB GLN A 22 2.227 0.574 -4.097 1.00 0.00 C ATOM 301 CG GLN A 22 2.156 1.966 -4.705 1.00 0.00 C ATOM 302 CD GLN A 22 1.354 2.005 -5.992 1.00 0.00 C ATOM 303 OE1 GLN A 22 1.884 1.757 -7.074 1.00 0.00 O ATOM 304 NE2 GLN A 22 0.072 2.332 -5.882 1.00 0.00 N ATOM 0 H GLN A 22 1.342 1.136 -1.490 1.00 0.00 H new ATOM 0 HA GLN A 22 0.118 0.137 -3.990 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.089 0.523 -3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.396 -0.151 -4.894 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.710 2.650 -3.983 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.167 2.324 -4.901 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.327 2.530 -4.964 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.514 2.385 -6.715 1.00 0.00 H new ATOM 313 N CYS A 23 1.460 -2.193 -3.585 1.00 0.00 N ATOM 314 CA CYS A 23 1.692 -3.570 -3.160 1.00 0.00 C ATOM 315 C CYS A 23 2.987 -4.094 -3.771 1.00 0.00 C ATOM 316 O CYS A 23 3.106 -4.192 -4.993 1.00 0.00 O ATOM 317 CB CYS A 23 0.526 -4.469 -3.579 1.00 0.00 C ATOM 318 SG CYS A 23 -1.091 -3.977 -2.900 1.00 0.00 S ATOM 0 H CYS A 23 1.534 -2.048 -4.592 1.00 0.00 H new ATOM 0 HA CYS A 23 1.772 -3.584 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.462 -4.475 -4.667 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.741 -5.491 -3.266 1.00 0.00 H new ATOM 323 N CYS A 24 3.955 -4.432 -2.925 1.00 0.00 N ATOM 324 CA CYS A 24 5.235 -4.932 -3.411 1.00 0.00 C ATOM 325 C CYS A 24 5.699 -6.147 -2.611 1.00 0.00 C ATOM 326 O CYS A 24 5.242 -6.384 -1.493 1.00 0.00 O ATOM 327 CB CYS A 24 6.289 -3.826 -3.344 1.00 0.00 C ATOM 328 SG CYS A 24 7.386 -3.756 -4.798 1.00 0.00 S ATOM 0 H CYS A 24 3.879 -4.370 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 24 5.103 -5.243 -4.447 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.786 -2.865 -3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.896 -3.971 -2.450 1.00 0.00 H new ATOM 333 N ALA A 25 6.612 -6.913 -3.201 1.00 0.00 N ATOM 334 CA ALA A 25 7.151 -8.107 -2.564 1.00 0.00 C ATOM 335 C ALA A 25 8.313 -7.751 -1.648 1.00 0.00 C ATOM 336 O ALA A 25 8.837 -6.639 -1.699 1.00 0.00 O ATOM 337 CB ALA A 25 7.592 -9.111 -3.619 1.00 0.00 C ATOM 0 H ALA A 25 6.996 -6.724 -4.127 1.00 0.00 H new ATOM 0 HA ALA A 25 6.367 -8.559 -1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.993 -9.999 -3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.737 -9.390 -4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.362 -8.664 -4.248 1.00 0.00 H new ATOM 343 N THR A 26 8.713 -8.703 -0.813 1.00 0.00 N ATOM 344 CA THR A 26 9.808 -8.478 0.122 1.00 0.00 C ATOM 345 C THR A 26 10.823 -9.618 0.090 1.00 0.00 C ATOM 346 O THR A 26 10.506 -10.735 -0.319 1.00 0.00 O ATOM 347 CB THR A 26 9.292 -8.305 1.561 1.00 0.00 C ATOM 348 OG1 THR A 26 10.336 -7.790 2.392 1.00 0.00 O ATOM 349 CG2 THR A 26 8.800 -9.627 2.129 1.00 0.00 C ATOM 0 H THR A 26 8.298 -9.633 -0.764 1.00 0.00 H new ATOM 0 HA THR A 26 10.300 -7.559 -0.196 1.00 0.00 H new ATOM 0 HB THR A 26 8.457 -7.605 1.539 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.009 -7.004 2.878 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.441 -9.475 3.147 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.987 -10.009 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.618 -10.347 2.137 1.00 0.00 H new ATOM 357 N ASP A 27 12.047 -9.324 0.523 1.00 0.00 N ATOM 358 CA ASP A 27 13.113 -10.318 0.543 1.00 0.00 C ATOM 359 C ASP A 27 12.990 -11.228 1.758 1.00 0.00 C ATOM 360 O ASP A 27 11.989 -11.196 2.475 1.00 0.00 O ATOM 361 CB ASP A 27 14.479 -9.630 0.544 1.00 0.00 C ATOM 362 CG ASP A 27 14.870 -9.119 1.916 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.121 -8.294 2.473 1.00 0.00 O ATOM 364 OD2 ASP A 27 15.926 -9.544 2.430 1.00 0.00 O ATOM 0 H ASP A 27 12.324 -8.404 0.865 1.00 0.00 H new ATOM 0 HA ASP A 27 13.020 -10.929 -0.355 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.236 -10.331 0.192 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.464 -8.798 -0.159 1.00 0.00 H new ATOM 369 N VAL A 28 14.015 -12.037 1.981 1.00 0.00 N ATOM 370 CA VAL A 28 14.036 -12.970 3.099 1.00 0.00 C ATOM 371 C VAL A 28 14.015 -12.261 4.454 1.00 0.00 C ATOM 372 O VAL A 28 13.276 -12.659 5.356 1.00 0.00 O ATOM 373 CB VAL A 28 15.265 -13.889 3.031 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.085 -14.911 1.925 1.00 0.00 C ATOM 375 CG2 VAL A 28 16.536 -13.081 2.817 1.00 0.00 C ATOM 0 H VAL A 28 14.851 -12.066 1.397 1.00 0.00 H new ATOM 0 HA VAL A 28 13.127 -13.566 3.012 1.00 0.00 H new ATOM 0 HB VAL A 28 15.361 -14.414 3.982 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.960 -15.559 1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.198 -15.512 2.126 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.967 -14.398 0.971 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.392 -13.754 2.772 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.461 -12.526 1.882 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.667 -12.382 3.644 1.00 0.00 H new ATOM 385 N LEU A 29 14.819 -11.211 4.593 1.00 0.00 N ATOM 386 CA LEU A 29 14.900 -10.472 5.847 1.00 0.00 C ATOM 387 C LEU A 29 13.731 -9.500 6.010 1.00 0.00 C ATOM 388 O LEU A 29 13.425 -9.071 7.122 1.00 0.00 O ATOM 389 CB LEU A 29 16.230 -9.728 5.921 1.00 0.00 C ATOM 390 CG LEU A 29 17.450 -10.585 5.591 1.00 0.00 C ATOM 391 CD1 LEU A 29 18.692 -9.717 5.480 1.00 0.00 C ATOM 392 CD2 LEU A 29 17.638 -11.659 6.650 1.00 0.00 C ATOM 0 H LEU A 29 15.423 -10.854 3.853 1.00 0.00 H new ATOM 0 HA LEU A 29 14.840 -11.188 6.666 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.198 -8.882 5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.349 -9.319 6.924 1.00 0.00 H new ATOM 0 HG LEU A 29 17.287 -11.073 4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 29 19.553 -10.342 5.244 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.551 -8.980 4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.864 -9.205 6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.511 -12.264 6.404 1.00 0.00 H new ATOM 0 HD22 LEU A 29 17.784 -11.189 7.623 1.00 0.00 H new ATOM 0 HD23 LEU A 29 16.754 -12.295 6.684 1.00 0.00 H new ATOM 404 N GLY A 30 13.083 -9.154 4.900 1.00 0.00 N ATOM 405 CA GLY A 30 11.947 -8.248 4.957 1.00 0.00 C ATOM 406 C GLY A 30 12.226 -6.873 4.369 1.00 0.00 C ATOM 407 O GLY A 30 11.294 -6.127 4.069 1.00 0.00 O ATOM 0 H GLY A 30 13.323 -9.483 3.965 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.109 -8.697 4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.639 -8.132 5.996 1.00 0.00 H new ATOM 411 N VAL A 31 13.501 -6.519 4.210 1.00 0.00 N ATOM 412 CA VAL A 31 13.857 -5.222 3.646 1.00 0.00 C ATOM 413 C VAL A 31 14.258 -5.354 2.180 1.00 0.00 C ATOM 414 O VAL A 31 15.335 -5.864 1.869 1.00 0.00 O ATOM 415 CB VAL A 31 15.014 -4.567 4.426 1.00 0.00 C ATOM 416 CG1 VAL A 31 15.290 -3.166 3.900 1.00 0.00 C ATOM 417 CG2 VAL A 31 14.704 -4.533 5.915 1.00 0.00 C ATOM 0 H VAL A 31 14.296 -7.107 4.462 1.00 0.00 H new ATOM 0 HA VAL A 31 12.973 -4.589 3.724 1.00 0.00 H new ATOM 0 HB VAL A 31 15.911 -5.168 4.279 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.110 -2.721 4.464 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.562 -3.220 2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.396 -2.552 4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.532 -4.067 6.449 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.794 -3.957 6.084 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.563 -5.550 6.281 1.00 0.00 H new ATOM 427 N ALA A 32 13.390 -4.877 1.287 1.00 0.00 N ATOM 428 CA ALA A 32 13.648 -4.929 -0.151 1.00 0.00 C ATOM 429 C ALA A 32 12.466 -4.381 -0.945 1.00 0.00 C ATOM 430 O ALA A 32 11.404 -4.100 -0.389 1.00 0.00 O ATOM 431 CB ALA A 32 13.949 -6.354 -0.592 1.00 0.00 C ATOM 0 H ALA A 32 12.499 -4.449 1.537 1.00 0.00 H new ATOM 0 HA ALA A 32 14.518 -4.304 -0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.138 -6.370 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.829 -6.720 -0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.096 -6.993 -0.364 1.00 0.00 H new ATOM 437 N ASP A 33 12.665 -4.231 -2.251 1.00 0.00 N ATOM 438 CA ASP A 33 11.624 -3.731 -3.144 1.00 0.00 C ATOM 439 C ASP A 33 11.583 -4.574 -4.414 1.00 0.00 C ATOM 440 O ASP A 33 12.357 -4.347 -5.345 1.00 0.00 O ATOM 441 CB ASP A 33 11.882 -2.261 -3.491 1.00 0.00 C ATOM 442 CG ASP A 33 10.790 -1.671 -4.363 1.00 0.00 C ATOM 443 OD1 ASP A 33 10.850 -1.855 -5.596 1.00 0.00 O ATOM 444 OD2 ASP A 33 9.877 -1.023 -3.811 1.00 0.00 O ATOM 0 H ASP A 33 13.545 -4.451 -2.718 1.00 0.00 H new ATOM 0 HA ASP A 33 10.661 -3.803 -2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.961 -1.682 -2.571 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.839 -2.175 -4.005 1.00 0.00 H new ATOM 449 N LEU A 34 10.677 -5.548 -4.447 1.00 0.00 N ATOM 450 CA LEU A 34 10.557 -6.443 -5.594 1.00 0.00 C ATOM 451 C LEU A 34 9.142 -6.449 -6.156 1.00 0.00 C ATOM 452 O LEU A 34 8.171 -6.541 -5.410 1.00 0.00 O ATOM 453 CB LEU A 34 10.939 -7.861 -5.181 1.00 0.00 C ATOM 454 CG LEU A 34 11.989 -7.936 -4.077 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.032 -9.324 -3.460 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.353 -7.550 -4.624 1.00 0.00 C ATOM 0 H LEU A 34 10.016 -5.737 -3.693 1.00 0.00 H new ATOM 0 HA LEU A 34 11.231 -6.081 -6.370 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.042 -8.383 -4.848 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.311 -8.393 -6.056 1.00 0.00 H new ATOM 0 HG LEU A 34 11.714 -7.230 -3.293 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.789 -9.350 -2.676 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.058 -9.563 -3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.280 -10.056 -4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.094 -7.607 -3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.630 -8.233 -5.427 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.315 -6.532 -5.011 1.00 0.00 H new ATOM 468 N ASP A 35 9.038 -6.363 -7.476 1.00 0.00 N ATOM 469 CA ASP A 35 7.744 -6.372 -8.151 1.00 0.00 C ATOM 470 C ASP A 35 6.793 -5.337 -7.553 1.00 0.00 C ATOM 471 O ASP A 35 5.966 -5.660 -6.699 1.00 0.00 O ATOM 472 CB ASP A 35 7.116 -7.765 -8.066 1.00 0.00 C ATOM 473 CG ASP A 35 5.768 -7.834 -8.757 1.00 0.00 C ATOM 474 OD1 ASP A 35 5.743 -7.982 -9.997 1.00 0.00 O ATOM 475 OD2 ASP A 35 4.737 -7.743 -8.059 1.00 0.00 O ATOM 0 H ASP A 35 9.838 -6.286 -8.104 1.00 0.00 H new ATOM 0 HA ASP A 35 7.912 -6.112 -9.196 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.790 -8.493 -8.517 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.999 -8.045 -7.019 1.00 0.00 H new ATOM 480 N CYS A 36 6.911 -4.094 -8.010 1.00 0.00 N ATOM 481 CA CYS A 36 6.053 -3.017 -7.526 1.00 0.00 C ATOM 482 C CYS A 36 5.063 -2.595 -8.609 1.00 0.00 C ATOM 483 O CYS A 36 5.452 -2.338 -9.749 1.00 0.00 O ATOM 484 CB CYS A 36 6.895 -1.813 -7.097 1.00 0.00 C ATOM 485 SG CYS A 36 7.356 -1.797 -5.331 1.00 0.00 S ATOM 0 H CYS A 36 7.591 -3.808 -8.714 1.00 0.00 H new ATOM 0 HA CYS A 36 5.498 -3.386 -6.663 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.805 -1.791 -7.697 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.342 -0.901 -7.323 1.00 0.00 H new ATOM 490 N ALA A 37 3.782 -2.522 -8.251 1.00 0.00 N ATOM 491 CA ALA A 37 2.745 -2.136 -9.201 1.00 0.00 C ATOM 492 C ALA A 37 1.548 -1.512 -8.493 1.00 0.00 C ATOM 493 O ALA A 37 1.514 -1.430 -7.264 1.00 0.00 O ATOM 494 CB ALA A 37 2.306 -3.345 -10.013 1.00 0.00 C ATOM 0 H ALA A 37 3.440 -2.725 -7.312 1.00 0.00 H new ATOM 0 HA ALA A 37 3.163 -1.386 -9.872 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.531 -3.047 -10.720 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.160 -3.746 -10.559 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.912 -4.109 -9.343 1.00 0.00 H new ATOM 500 N ASN A 38 0.566 -1.075 -9.276 1.00 0.00 N ATOM 501 CA ASN A 38 -0.636 -0.457 -8.726 1.00 0.00 C ATOM 502 C ASN A 38 -1.551 -1.520 -8.112 1.00 0.00 C ATOM 503 O ASN A 38 -1.742 -2.591 -8.688 1.00 0.00 O ATOM 504 CB ASN A 38 -1.390 0.311 -9.827 1.00 0.00 C ATOM 505 CG ASN A 38 -2.155 -0.617 -10.754 1.00 0.00 C ATOM 506 OD1 ASN A 38 -3.328 -0.912 -10.526 1.00 0.00 O ATOM 507 ND2 ASN A 38 -1.490 -1.086 -11.805 1.00 0.00 N ATOM 0 H ASN A 38 0.579 -1.138 -10.294 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.338 0.243 -7.945 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.084 1.014 -9.367 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.680 0.898 -10.409 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.952 -1.717 -12.461 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.518 -0.815 -11.956 1.00 0.00 H new ATOM 514 N PRO A 39 -2.130 -1.237 -6.928 1.00 0.00 N ATOM 515 CA PRO A 39 -3.020 -2.167 -6.240 1.00 0.00 C ATOM 516 C PRO A 39 -4.480 -1.984 -6.647 1.00 0.00 C ATOM 517 O PRO A 39 -5.086 -0.958 -6.337 1.00 0.00 O ATOM 518 CB PRO A 39 -2.824 -1.773 -4.782 1.00 0.00 C ATOM 519 CG PRO A 39 -2.600 -0.299 -4.821 1.00 0.00 C ATOM 520 CD PRO A 39 -1.958 0.009 -6.155 1.00 0.00 C ATOM 0 HA PRO A 39 -2.796 -3.210 -6.465 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.698 -2.026 -4.181 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.973 -2.292 -4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.542 0.238 -4.712 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.956 0.016 -4.000 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.442 0.854 -6.646 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.905 0.267 -6.042 1.00 0.00 H new ATOM 528 N PRO A 40 -5.076 -2.969 -7.348 1.00 0.00 N ATOM 529 CA PRO A 40 -6.465 -2.877 -7.776 1.00 0.00 C ATOM 530 C PRO A 40 -7.426 -3.460 -6.745 1.00 0.00 C ATOM 531 O PRO A 40 -7.427 -4.666 -6.495 1.00 0.00 O ATOM 532 CB PRO A 40 -6.456 -3.732 -9.038 1.00 0.00 C ATOM 533 CG PRO A 40 -5.454 -4.810 -8.757 1.00 0.00 C ATOM 534 CD PRO A 40 -4.458 -4.236 -7.773 1.00 0.00 C ATOM 0 HA PRO A 40 -6.801 -1.850 -7.921 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.442 -4.150 -9.240 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.173 -3.146 -9.912 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.942 -5.693 -8.343 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.955 -5.122 -9.674 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.298 -4.906 -6.928 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.486 -4.071 -8.238 1.00 0.00 H new ATOM 542 N ALA A 41 -8.244 -2.594 -6.156 1.00 0.00 N ATOM 543 CA ALA A 41 -9.223 -3.016 -5.160 1.00 0.00 C ATOM 544 C ALA A 41 -10.098 -1.846 -4.732 1.00 0.00 C ATOM 545 O ALA A 41 -9.962 -0.734 -5.245 1.00 0.00 O ATOM 546 CB ALA A 41 -8.523 -3.616 -3.950 1.00 0.00 C ATOM 0 H ALA A 41 -8.248 -1.593 -6.352 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.861 -3.776 -5.611 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.267 -3.926 -3.216 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.937 -4.481 -4.260 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.863 -2.871 -3.505 1.00 0.00 H new ATOM 552 N THR A 42 -10.998 -2.103 -3.790 1.00 0.00 N ATOM 553 CA THR A 42 -11.861 -1.065 -3.256 1.00 0.00 C ATOM 554 C THR A 42 -11.413 -0.733 -1.838 1.00 0.00 C ATOM 555 O THR A 42 -11.912 -1.304 -0.868 1.00 0.00 O ATOM 556 CB THR A 42 -13.328 -1.514 -3.238 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.722 -1.961 -4.543 1.00 0.00 O ATOM 558 CG2 THR A 42 -14.225 -0.372 -2.797 1.00 0.00 C ATOM 0 H THR A 42 -11.147 -3.026 -3.381 1.00 0.00 H new ATOM 0 HA THR A 42 -11.786 -0.186 -3.896 1.00 0.00 H new ATOM 0 HB THR A 42 -13.429 -2.337 -2.530 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.659 -2.247 -4.522 1.00 0.00 H new ATOM 0 HG21 THR A 42 -15.262 -0.706 -2.789 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.940 -0.051 -1.795 1.00 0.00 H new ATOM 0 HG23 THR A 42 -14.118 0.463 -3.489 1.00 0.00 H new ATOM 566 N LEU A 43 -10.473 0.201 -1.727 1.00 0.00 N ATOM 567 CA LEU A 43 -9.930 0.587 -0.425 1.00 0.00 C ATOM 568 C LEU A 43 -10.990 1.237 0.456 1.00 0.00 C ATOM 569 O LEU A 43 -11.649 2.196 0.053 1.00 0.00 O ATOM 570 CB LEU A 43 -8.735 1.536 -0.590 1.00 0.00 C ATOM 571 CG LEU A 43 -7.667 1.093 -1.602 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.403 1.922 -1.433 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.354 -0.391 -1.453 1.00 0.00 C ATOM 0 H LEU A 43 -10.072 0.704 -2.518 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.593 -0.326 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.110 2.514 -0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.258 1.662 0.382 1.00 0.00 H new ATOM 0 HG LEU A 43 -8.062 1.255 -2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.655 1.597 -2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.634 2.975 -1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -6.013 1.789 -0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.595 -0.678 -2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.983 -0.585 -0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.260 -0.973 -1.624 1.00 0.00 H new ATOM 585 N ALA A 44 -11.143 0.704 1.665 1.00 0.00 N ATOM 586 CA ALA A 44 -12.110 1.226 2.620 1.00 0.00 C ATOM 587 C ALA A 44 -11.417 1.685 3.899 1.00 0.00 C ATOM 588 O ALA A 44 -11.770 2.717 4.471 1.00 0.00 O ATOM 589 CB ALA A 44 -13.162 0.175 2.932 1.00 0.00 C ATOM 0 H ALA A 44 -10.606 -0.093 2.006 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.601 2.090 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -13.879 0.579 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.682 -0.103 2.015 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.681 -0.706 3.358 1.00 0.00 H new ATOM 595 N ASN A 45 -10.430 0.910 4.345 1.00 0.00 N ATOM 596 CA ASN A 45 -9.683 1.237 5.556 1.00 0.00 C ATOM 597 C ASN A 45 -8.252 0.709 5.476 1.00 0.00 C ATOM 598 O ASN A 45 -7.792 0.300 4.409 1.00 0.00 O ATOM 599 CB ASN A 45 -10.382 0.653 6.788 1.00 0.00 C ATOM 600 CG ASN A 45 -11.791 1.186 6.968 1.00 0.00 C ATOM 601 OD1 ASN A 45 -12.003 2.201 7.630 1.00 0.00 O ATOM 602 ND2 ASN A 45 -12.764 0.500 6.377 1.00 0.00 N ATOM 0 H ASN A 45 -10.130 0.051 3.885 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.648 2.323 5.645 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.417 -0.433 6.700 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.795 0.882 7.677 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -13.732 0.810 6.463 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.543 -0.337 5.837 1.00 0.00 H new ATOM 609 N ALA A 46 -7.552 0.720 6.609 1.00 0.00 N ATOM 610 CA ALA A 46 -6.174 0.240 6.662 1.00 0.00 C ATOM 611 C ALA A 46 -6.108 -1.272 6.474 1.00 0.00 C ATOM 612 O ALA A 46 -5.241 -1.782 5.764 1.00 0.00 O ATOM 613 CB ALA A 46 -5.525 0.634 7.981 1.00 0.00 C ATOM 0 H ALA A 46 -7.916 1.056 7.501 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.626 0.707 5.844 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.498 0.269 8.005 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.526 1.720 8.077 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.085 0.196 8.807 1.00 0.00 H new ATOM 619 N THR A 47 -7.035 -1.983 7.109 1.00 0.00 N ATOM 620 CA THR A 47 -7.085 -3.429 7.018 1.00 0.00 C ATOM 621 C THR A 47 -7.511 -3.866 5.624 1.00 0.00 C ATOM 622 O THR A 47 -6.978 -4.831 5.075 1.00 0.00 O ATOM 623 CB THR A 47 -8.057 -4.006 8.062 1.00 0.00 C ATOM 624 OG1 THR A 47 -7.548 -3.781 9.382 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.277 -5.490 7.845 1.00 0.00 C ATOM 0 H THR A 47 -7.763 -1.573 7.694 1.00 0.00 H new ATOM 0 HA THR A 47 -6.084 -3.812 7.217 1.00 0.00 H new ATOM 0 HB THR A 47 -9.015 -3.498 7.948 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.173 -4.149 10.041 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.968 -5.869 8.598 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.696 -5.654 6.852 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.325 -6.015 7.929 1.00 0.00 H new ATOM 633 N HIS A 48 -8.474 -3.150 5.055 1.00 0.00 N ATOM 634 CA HIS A 48 -8.958 -3.460 3.718 1.00 0.00 C ATOM 635 C HIS A 48 -7.814 -3.350 2.720 1.00 0.00 C ATOM 636 O HIS A 48 -7.756 -4.091 1.740 1.00 0.00 O ATOM 637 CB HIS A 48 -10.094 -2.515 3.329 1.00 0.00 C ATOM 638 CG HIS A 48 -10.980 -3.065 2.254 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.308 -3.373 2.457 1.00 0.00 N ATOM 640 CD2 HIS A 48 -10.721 -3.364 0.959 1.00 0.00 C ATOM 641 CE1 HIS A 48 -12.827 -3.839 1.336 1.00 0.00 C ATOM 642 NE2 HIS A 48 -11.885 -3.842 0.411 1.00 0.00 N ATOM 0 H HIS A 48 -8.933 -2.354 5.498 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.343 -4.480 3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.696 -2.299 4.212 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.671 -1.568 2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.775 -3.248 0.452 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -13.848 -4.163 1.199 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -12.003 -4.150 -0.554 1.00 0.00 H new ATOM 651 N PHE A 49 -6.902 -2.415 2.982 1.00 0.00 N ATOM 652 CA PHE A 49 -5.744 -2.219 2.122 1.00 0.00 C ATOM 653 C PHE A 49 -4.823 -3.427 2.222 1.00 0.00 C ATOM 654 O PHE A 49 -4.246 -3.866 1.225 1.00 0.00 O ATOM 655 CB PHE A 49 -4.990 -0.941 2.511 1.00 0.00 C ATOM 656 CG PHE A 49 -3.728 -0.724 1.724 1.00 0.00 C ATOM 657 CD1 PHE A 49 -3.737 -0.787 0.338 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.531 -0.460 2.370 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.576 -0.591 -0.386 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.368 -0.262 1.651 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.390 -0.329 0.272 1.00 0.00 C ATOM 0 H PHE A 49 -6.945 -1.784 3.782 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.085 -2.111 1.092 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.648 -0.084 2.370 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.744 -0.983 3.572 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.662 -0.992 -0.181 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.507 -0.408 3.448 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.596 -0.643 -1.465 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.442 -0.055 2.167 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.481 -0.177 -0.291 1.00 0.00 H new ATOM 671 N GLU A 50 -4.685 -3.958 3.433 1.00 0.00 N ATOM 672 CA GLU A 50 -3.855 -5.132 3.655 1.00 0.00 C ATOM 673 C GLU A 50 -4.388 -6.295 2.828 1.00 0.00 C ATOM 674 O GLU A 50 -3.626 -7.084 2.268 1.00 0.00 O ATOM 675 CB GLU A 50 -3.842 -5.503 5.141 1.00 0.00 C ATOM 676 CG GLU A 50 -3.090 -6.790 5.443 1.00 0.00 C ATOM 677 CD GLU A 50 -3.286 -7.261 6.871 1.00 0.00 C ATOM 678 OE1 GLU A 50 -2.530 -6.806 7.754 1.00 0.00 O ATOM 679 OE2 GLU A 50 -4.195 -8.084 7.104 1.00 0.00 O ATOM 0 H GLU A 50 -5.137 -3.594 4.272 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.833 -4.909 3.347 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.390 -4.688 5.706 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.870 -5.602 5.491 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.423 -7.570 4.759 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.027 -6.637 5.258 1.00 0.00 H new ATOM 686 N SER A 51 -5.713 -6.386 2.760 1.00 0.00 N ATOM 687 CA SER A 51 -6.388 -7.415 2.013 1.00 0.00 C ATOM 688 C SER A 51 -6.211 -7.211 0.508 1.00 0.00 C ATOM 689 O SER A 51 -6.340 -8.154 -0.274 1.00 0.00 O ATOM 690 CB SER A 51 -7.870 -7.377 2.384 1.00 0.00 C ATOM 691 OG SER A 51 -8.059 -7.640 3.763 1.00 0.00 O ATOM 0 H SER A 51 -6.344 -5.737 3.230 1.00 0.00 H new ATOM 0 HA SER A 51 -5.960 -8.386 2.261 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.285 -6.400 2.137 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.415 -8.113 1.793 1.00 0.00 H new ATOM 0 HG SER A 51 -7.783 -6.858 4.286 1.00 0.00 H new ATOM 697 N THR A 52 -5.915 -5.975 0.111 1.00 0.00 N ATOM 698 CA THR A 52 -5.726 -5.645 -1.299 1.00 0.00 C ATOM 699 C THR A 52 -4.469 -6.297 -1.860 1.00 0.00 C ATOM 700 O THR A 52 -4.484 -6.854 -2.957 1.00 0.00 O ATOM 701 CB THR A 52 -5.639 -4.119 -1.509 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.875 -3.502 -1.129 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.324 -3.780 -2.961 1.00 0.00 C ATOM 0 H THR A 52 -5.801 -5.186 0.747 1.00 0.00 H new ATOM 0 HA THR A 52 -6.595 -6.032 -1.831 1.00 0.00 H new ATOM 0 HB THR A 52 -4.831 -3.738 -0.884 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.088 -3.739 -0.202 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.269 -2.698 -3.078 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.368 -4.224 -3.239 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.109 -4.175 -3.605 1.00 0.00 H new ATOM 711 N CYS A 53 -3.383 -6.225 -1.101 1.00 0.00 N ATOM 712 CA CYS A 53 -2.116 -6.802 -1.529 1.00 0.00 C ATOM 713 C CYS A 53 -2.090 -8.308 -1.304 1.00 0.00 C ATOM 714 O CYS A 53 -1.387 -9.031 -2.005 1.00 0.00 O ATOM 715 CB CYS A 53 -0.956 -6.145 -0.780 1.00 0.00 C ATOM 716 SG CYS A 53 -0.922 -4.329 -0.913 1.00 0.00 S ATOM 0 H CYS A 53 -3.354 -5.773 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.008 -6.615 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.014 -6.421 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.017 -6.545 -1.163 1.00 0.00 H new ATOM 721 N ALA A 54 -2.871 -8.779 -0.337 1.00 0.00 N ATOM 722 CA ALA A 54 -2.926 -10.198 -0.020 1.00 0.00 C ATOM 723 C ALA A 54 -3.757 -10.932 -1.057 1.00 0.00 C ATOM 724 O ALA A 54 -3.647 -12.147 -1.226 1.00 0.00 O ATOM 725 CB ALA A 54 -3.508 -10.402 1.367 1.00 0.00 C ATOM 0 H ALA A 54 -3.475 -8.195 0.241 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.914 -10.603 -0.034 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.544 -11.468 1.593 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.882 -9.896 2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.516 -9.989 1.403 1.00 0.00 H new ATOM 731 N ALA A 55 -4.585 -10.167 -1.750 1.00 0.00 N ATOM 732 CA ALA A 55 -5.462 -10.694 -2.773 1.00 0.00 C ATOM 733 C ALA A 55 -4.686 -11.270 -3.953 1.00 0.00 C ATOM 734 O ALA A 55 -5.077 -12.289 -4.523 1.00 0.00 O ATOM 735 CB ALA A 55 -6.388 -9.593 -3.238 1.00 0.00 C ATOM 0 H ALA A 55 -4.665 -9.159 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.038 -11.514 -2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.054 -9.979 -4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.979 -9.234 -2.395 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.800 -8.770 -3.645 1.00 0.00 H new ATOM 741 N ILE A 56 -3.586 -10.617 -4.314 1.00 0.00 N ATOM 742 CA ILE A 56 -2.776 -11.062 -5.444 1.00 0.00 C ATOM 743 C ILE A 56 -1.506 -11.794 -5.008 1.00 0.00 C ATOM 744 O ILE A 56 -0.699 -12.193 -5.847 1.00 0.00 O ATOM 745 CB ILE A 56 -2.405 -9.883 -6.366 1.00 0.00 C ATOM 746 CG1 ILE A 56 -2.009 -8.654 -5.539 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.571 -9.560 -7.291 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.720 -7.423 -6.374 1.00 0.00 C ATOM 0 H ILE A 56 -3.236 -9.782 -3.844 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.394 -11.770 -5.996 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.547 -10.169 -6.974 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.811 -8.426 -4.837 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.127 -8.895 -4.946 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.301 -8.726 -7.939 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.804 -10.433 -7.901 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.443 -9.290 -6.696 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.447 -6.595 -5.719 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.897 -7.632 -7.057 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.608 -7.155 -6.947 1.00 0.00 H new ATOM 760 N GLY A 57 -1.328 -11.974 -3.700 1.00 0.00 N ATOM 761 CA GLY A 57 -0.156 -12.688 -3.209 1.00 0.00 C ATOM 762 C GLY A 57 0.993 -11.778 -2.797 1.00 0.00 C ATOM 763 O GLY A 57 2.152 -12.076 -3.088 1.00 0.00 O ATOM 0 H GLY A 57 -1.966 -11.643 -2.977 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.447 -13.299 -2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.193 -13.370 -3.985 1.00 0.00 H new ATOM 767 N GLN A 58 0.683 -10.674 -2.121 1.00 0.00 N ATOM 768 CA GLN A 58 1.711 -9.740 -1.668 1.00 0.00 C ATOM 769 C GLN A 58 1.298 -9.058 -0.364 1.00 0.00 C ATOM 770 O GLN A 58 0.235 -9.346 0.188 1.00 0.00 O ATOM 771 CB GLN A 58 1.998 -8.686 -2.741 1.00 0.00 C ATOM 772 CG GLN A 58 2.893 -9.195 -3.870 1.00 0.00 C ATOM 773 CD GLN A 58 3.112 -8.157 -4.952 1.00 0.00 C ATOM 774 OE1 GLN A 58 4.054 -7.368 -4.888 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.244 -8.154 -5.956 1.00 0.00 N ATOM 0 H GLN A 58 -0.270 -10.405 -1.875 1.00 0.00 H new ATOM 0 HA GLN A 58 2.620 -10.313 -1.486 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.054 -8.342 -3.163 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.471 -7.823 -2.274 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.857 -9.494 -3.458 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.445 -10.085 -4.311 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.477 -8.826 -5.969 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.344 -7.479 -6.714 1.00 0.00 H new ATOM 784 N ARG A 59 2.148 -8.157 0.124 1.00 0.00 N ATOM 785 CA ARG A 59 1.873 -7.434 1.368 1.00 0.00 C ATOM 786 C ARG A 59 1.792 -5.928 1.123 1.00 0.00 C ATOM 787 O ARG A 59 2.404 -5.408 0.191 1.00 0.00 O ATOM 788 CB ARG A 59 2.959 -7.735 2.408 1.00 0.00 C ATOM 789 CG ARG A 59 2.961 -9.179 2.885 1.00 0.00 C ATOM 790 CD ARG A 59 4.137 -9.462 3.808 1.00 0.00 C ATOM 791 NE ARG A 59 4.095 -10.819 4.346 1.00 0.00 N ATOM 792 CZ ARG A 59 5.111 -11.391 4.988 1.00 0.00 C ATOM 793 NH1 ARG A 59 6.247 -10.728 5.164 1.00 0.00 N ATOM 794 NH2 ARG A 59 4.992 -12.627 5.454 1.00 0.00 N ATOM 0 H ARG A 59 3.032 -7.909 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 59 0.909 -7.772 1.747 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.934 -7.501 1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.821 -7.078 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.028 -9.392 3.407 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.004 -9.847 2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.069 -9.317 3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.134 -8.746 4.630 1.00 0.00 H new ATOM 0 HE ARG A 59 3.239 -11.359 4.223 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.343 -9.777 4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.024 -11.169 5.656 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.121 -13.141 5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.772 -13.064 5.946 1.00 0.00 H new ATOM 808 N ALA A 60 1.029 -5.234 1.969 1.00 0.00 N ATOM 809 CA ALA A 60 0.861 -3.791 1.845 1.00 0.00 C ATOM 810 C ALA A 60 2.169 -3.053 2.094 1.00 0.00 C ATOM 811 O ALA A 60 2.730 -3.116 3.188 1.00 0.00 O ATOM 812 CB ALA A 60 -0.211 -3.308 2.809 1.00 0.00 C ATOM 0 H ALA A 60 0.518 -5.651 2.747 1.00 0.00 H new ATOM 0 HA ALA A 60 0.549 -3.574 0.823 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.330 -2.229 2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.156 -3.800 2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.083 -3.548 3.831 1.00 0.00 H new ATOM 818 N ARG A 61 2.653 -2.352 1.069 1.00 0.00 N ATOM 819 CA ARG A 61 3.893 -1.594 1.184 1.00 0.00 C ATOM 820 C ARG A 61 3.736 -0.197 0.595 1.00 0.00 C ATOM 821 O ARG A 61 3.559 -0.036 -0.612 1.00 0.00 O ATOM 822 CB ARG A 61 5.045 -2.317 0.482 1.00 0.00 C ATOM 823 CG ARG A 61 5.149 -3.792 0.830 1.00 0.00 C ATOM 824 CD ARG A 61 6.550 -4.323 0.574 1.00 0.00 C ATOM 825 NE ARG A 61 7.563 -3.536 1.276 1.00 0.00 N ATOM 826 CZ ARG A 61 8.776 -3.991 1.578 1.00 0.00 C ATOM 827 NH1 ARG A 61 9.131 -5.222 1.239 1.00 0.00 N ATOM 828 NH2 ARG A 61 9.635 -3.212 2.221 1.00 0.00 N ATOM 0 H ARG A 61 2.206 -2.295 0.154 1.00 0.00 H new ATOM 0 HA ARG A 61 4.124 -1.507 2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.921 -2.216 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.982 -1.825 0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.888 -3.940 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.429 -4.359 0.239 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.610 -5.363 0.896 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.755 -4.308 -0.496 1.00 0.00 H new ATOM 0 HE ARG A 61 7.326 -2.583 1.550 1.00 0.00 H new ATOM 0 HH11 ARG A 61 8.473 -5.825 0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.062 -5.567 1.473 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.366 -2.264 2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.565 -3.561 2.453 1.00 0.00 H new ATOM 842 N CYS A 62 3.803 0.809 1.458 1.00 0.00 N ATOM 843 CA CYS A 62 3.685 2.198 1.030 1.00 0.00 C ATOM 844 C CYS A 62 5.080 2.740 0.719 1.00 0.00 C ATOM 845 O CYS A 62 5.878 2.967 1.627 1.00 0.00 O ATOM 846 CB CYS A 62 2.998 3.029 2.125 1.00 0.00 C ATOM 847 SG CYS A 62 2.433 4.676 1.585 1.00 0.00 S ATOM 0 H CYS A 62 3.939 0.689 2.462 1.00 0.00 H new ATOM 0 HA CYS A 62 3.073 2.262 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 62 2.141 2.471 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 62 3.690 3.152 2.958 1.00 0.00 H new ATOM 852 N CYS A 63 5.380 2.929 -0.568 1.00 0.00 N ATOM 853 CA CYS A 63 6.702 3.409 -0.980 1.00 0.00 C ATOM 854 C CYS A 63 6.700 4.884 -1.372 1.00 0.00 C ATOM 855 O CYS A 63 5.707 5.414 -1.871 1.00 0.00 O ATOM 856 CB CYS A 63 7.244 2.566 -2.138 1.00 0.00 C ATOM 857 SG CYS A 63 7.851 0.925 -1.630 1.00 0.00 S ATOM 0 H CYS A 63 4.732 2.759 -1.337 1.00 0.00 H new ATOM 0 HA CYS A 63 7.353 3.304 -0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.457 2.438 -2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.055 3.109 -2.622 1.00 0.00 H new ATOM 862 N VAL A 64 7.839 5.529 -1.130 1.00 0.00 N ATOM 863 CA VAL A 64 8.028 6.945 -1.432 1.00 0.00 C ATOM 864 C VAL A 64 8.871 7.119 -2.694 1.00 0.00 C ATOM 865 O VAL A 64 9.772 6.325 -2.966 1.00 0.00 O ATOM 866 CB VAL A 64 8.697 7.667 -0.232 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.632 6.737 0.504 1.00 0.00 C ATOM 868 CG2 VAL A 64 9.446 8.916 -0.652 1.00 0.00 C ATOM 0 H VAL A 64 8.659 5.083 -0.718 1.00 0.00 H new ATOM 0 HA VAL A 64 7.050 7.393 -1.608 1.00 0.00 H new ATOM 0 HB VAL A 64 7.890 7.971 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.088 7.267 1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.072 5.880 0.879 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.411 6.392 -0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.895 9.383 0.225 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.229 8.649 -1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.754 9.615 -1.121 1.00 0.00 H new ATOM 878 N LEU A 65 8.562 8.163 -3.460 1.00 0.00 N ATOM 879 CA LEU A 65 9.276 8.453 -4.703 1.00 0.00 C ATOM 880 C LEU A 65 10.792 8.449 -4.489 1.00 0.00 C ATOM 881 O LEU A 65 11.282 8.966 -3.486 1.00 0.00 O ATOM 882 CB LEU A 65 8.834 9.807 -5.259 1.00 0.00 C ATOM 883 CG LEU A 65 7.647 9.757 -6.223 1.00 0.00 C ATOM 884 CD1 LEU A 65 7.046 11.141 -6.397 1.00 0.00 C ATOM 885 CD2 LEU A 65 8.072 9.190 -7.570 1.00 0.00 C ATOM 0 H LEU A 65 7.818 8.826 -3.241 1.00 0.00 H new ATOM 0 HA LEU A 65 9.032 7.669 -5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.577 10.459 -4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.680 10.265 -5.772 1.00 0.00 H new ATOM 0 HG LEU A 65 6.888 9.100 -5.798 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.203 11.088 -7.086 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.703 11.513 -5.431 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.800 11.817 -6.799 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.213 9.163 -8.241 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.850 9.821 -8.001 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.458 8.180 -7.434 1.00 0.00 H new ATOM 897 N PRO A 66 11.559 7.865 -5.437 1.00 0.00 N ATOM 898 CA PRO A 66 13.024 7.799 -5.341 1.00 0.00 C ATOM 899 C PRO A 66 13.670 9.180 -5.324 1.00 0.00 C ATOM 900 O PRO A 66 13.275 10.069 -6.077 1.00 0.00 O ATOM 901 CB PRO A 66 13.444 7.040 -6.606 1.00 0.00 C ATOM 902 CG PRO A 66 12.210 6.339 -7.069 1.00 0.00 C ATOM 903 CD PRO A 66 11.065 7.221 -6.667 1.00 0.00 C ATOM 0 HA PRO A 66 13.339 7.319 -4.415 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.819 7.723 -7.369 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.243 6.330 -6.392 1.00 0.00 H new ATOM 0 HG2 PRO A 66 12.227 6.188 -8.148 1.00 0.00 H new ATOM 0 HG3 PRO A 66 12.124 5.354 -6.611 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.829 7.953 -7.439 1.00 0.00 H new ATOM 0 HD3 PRO A 66 10.157 6.646 -6.485 1.00 0.00 H new ATOM 911 N ILE A 67 14.668 9.345 -4.462 1.00 0.00 N ATOM 912 CA ILE A 67 15.381 10.612 -4.338 1.00 0.00 C ATOM 913 C ILE A 67 16.890 10.385 -4.368 1.00 0.00 C ATOM 914 O ILE A 67 17.465 9.867 -3.411 1.00 0.00 O ATOM 915 CB ILE A 67 15.000 11.343 -3.034 1.00 0.00 C ATOM 916 CG1 ILE A 67 13.487 11.579 -2.969 1.00 0.00 C ATOM 917 CG2 ILE A 67 15.754 12.661 -2.913 1.00 0.00 C ATOM 918 CD1 ILE A 67 12.954 12.432 -4.099 1.00 0.00 C ATOM 0 H ILE A 67 15.003 8.613 -3.836 1.00 0.00 H new ATOM 0 HA ILE A 67 15.091 11.233 -5.185 1.00 0.00 H new ATOM 0 HB ILE A 67 15.285 10.710 -2.194 1.00 0.00 H new ATOM 0 HG12 ILE A 67 12.977 10.616 -2.982 1.00 0.00 H new ATOM 0 HG13 ILE A 67 13.243 12.056 -2.020 1.00 0.00 H new ATOM 0 HG21 ILE A 67 15.470 13.159 -1.986 1.00 0.00 H new ATOM 0 HG22 ILE A 67 16.827 12.467 -2.907 1.00 0.00 H new ATOM 0 HG23 ILE A 67 15.506 13.301 -3.760 1.00 0.00 H new ATOM 0 HD11 ILE A 67 11.877 12.555 -3.985 1.00 0.00 H new ATOM 0 HD12 ILE A 67 13.435 13.410 -4.075 1.00 0.00 H new ATOM 0 HD13 ILE A 67 13.165 11.947 -5.052 1.00 0.00 H new ATOM 930 N LEU A 68 17.524 10.767 -5.474 1.00 0.00 N ATOM 931 CA LEU A 68 18.966 10.598 -5.630 1.00 0.00 C ATOM 932 C LEU A 68 19.719 11.122 -4.413 1.00 0.00 C ATOM 933 O LEU A 68 19.629 12.301 -4.071 1.00 0.00 O ATOM 934 CB LEU A 68 19.456 11.314 -6.895 1.00 0.00 C ATOM 935 CG LEU A 68 19.785 10.426 -8.109 1.00 0.00 C ATOM 936 CD1 LEU A 68 18.780 9.299 -8.238 1.00 0.00 C ATOM 937 CD2 LEU A 68 19.806 11.260 -9.369 1.00 0.00 C ATOM 0 H LEU A 68 17.061 11.196 -6.276 1.00 0.00 H new ATOM 0 HA LEU A 68 19.166 9.531 -5.723 1.00 0.00 H new ATOM 0 HB2 LEU A 68 18.694 12.033 -7.196 1.00 0.00 H new ATOM 0 HB3 LEU A 68 20.349 11.884 -6.639 1.00 0.00 H new ATOM 0 HG LEU A 68 20.771 9.986 -7.960 1.00 0.00 H new ATOM 0 HD11 LEU A 68 19.032 8.684 -9.102 1.00 0.00 H new ATOM 0 HD12 LEU A 68 18.803 8.686 -7.337 1.00 0.00 H new ATOM 0 HD13 LEU A 68 17.781 9.715 -8.368 1.00 0.00 H new ATOM 0 HD21 LEU A 68 20.040 10.624 -10.223 1.00 0.00 H new ATOM 0 HD22 LEU A 68 18.829 11.721 -9.516 1.00 0.00 H new ATOM 0 HD23 LEU A 68 20.564 12.038 -9.278 1.00 0.00 H new ATOM 949 N GLY A 69 20.461 10.232 -3.765 1.00 0.00 N ATOM 950 CA GLY A 69 21.225 10.612 -2.591 1.00 0.00 C ATOM 951 C GLY A 69 20.790 9.872 -1.340 1.00 0.00 C ATOM 952 O GLY A 69 21.481 9.909 -0.320 1.00 0.00 O ATOM 0 H GLY A 69 20.548 9.251 -4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 69 22.282 10.418 -2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 69 21.121 11.685 -2.427 1.00 0.00 H new ATOM 956 N GLN A 70 19.646 9.197 -1.413 1.00 0.00 N ATOM 957 CA GLN A 70 19.127 8.452 -0.272 1.00 0.00 C ATOM 958 C GLN A 70 18.639 7.075 -0.681 1.00 0.00 C ATOM 959 O GLN A 70 18.484 6.770 -1.865 1.00 0.00 O ATOM 960 CB GLN A 70 17.984 9.219 0.397 1.00 0.00 C ATOM 961 CG GLN A 70 16.689 9.198 -0.403 1.00 0.00 C ATOM 962 CD GLN A 70 15.611 10.085 0.193 1.00 0.00 C ATOM 963 OE1 GLN A 70 16.019 11.204 0.780 1.00 0.00 O flip ATOM 964 NE2 GLN A 70 14.423 9.772 0.115 1.00 0.00 N flip ATOM 0 H GLN A 70 19.063 9.151 -2.248 1.00 0.00 H new ATOM 0 HA GLN A 70 19.947 8.332 0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.800 8.793 1.383 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.291 10.254 0.549 1.00 0.00 H new ATOM 0 HG2 GLN A 70 16.894 9.520 -1.424 1.00 0.00 H new ATOM 0 HG3 GLN A 70 16.320 8.174 -0.460 1.00 0.00 H new ATOM 0 HE21 GLN A 70 14.154 8.902 -0.345 1.00 0.00 H new ATOM 0 HE22 GLN A 70 13.708 10.382 0.510 1.00 0.00 H new ATOM 973 N ASP A 71 18.402 6.253 0.326 1.00 0.00 N ATOM 974 CA ASP A 71 17.919 4.891 0.124 1.00 0.00 C ATOM 975 C ASP A 71 16.407 4.889 -0.079 1.00 0.00 C ATOM 976 O ASP A 71 15.746 5.909 0.112 1.00 0.00 O ATOM 977 CB ASP A 71 18.293 4.020 1.329 1.00 0.00 C ATOM 978 CG ASP A 71 17.947 2.558 1.120 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.762 1.837 0.507 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.864 2.134 1.573 1.00 0.00 O ATOM 0 H ASP A 71 18.537 6.506 1.305 1.00 0.00 H new ATOM 0 HA ASP A 71 18.389 4.480 -0.770 1.00 0.00 H new ATOM 0 HB2 ASP A 71 19.362 4.113 1.522 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.776 4.389 2.214 1.00 0.00 H new ATOM 985 N ILE A 72 15.865 3.740 -0.473 1.00 0.00 N ATOM 986 CA ILE A 72 14.430 3.612 -0.699 1.00 0.00 C ATOM 987 C ILE A 72 13.695 3.356 0.618 1.00 0.00 C ATOM 988 O ILE A 72 14.054 2.457 1.379 1.00 0.00 O ATOM 989 CB ILE A 72 14.119 2.477 -1.709 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.652 2.538 -2.139 1.00 0.00 C ATOM 991 CG2 ILE A 72 14.446 1.110 -1.118 1.00 0.00 C ATOM 992 CD1 ILE A 72 12.304 1.566 -3.247 1.00 0.00 C ATOM 0 H ILE A 72 16.397 2.886 -0.642 1.00 0.00 H new ATOM 0 HA ILE A 72 14.079 4.553 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 72 14.749 2.622 -2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 72 12.020 2.332 -1.275 1.00 0.00 H new ATOM 0 HG13 ILE A 72 12.421 3.551 -2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 72 14.218 0.334 -1.848 1.00 0.00 H new ATOM 0 HG22 ILE A 72 15.505 1.068 -0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.849 0.950 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 72 11.248 1.665 -3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.910 1.785 -4.126 1.00 0.00 H new ATOM 0 HD13 ILE A 72 12.503 0.548 -2.913 1.00 0.00 H new ATOM 1004 N LEU A 73 12.673 4.168 0.895 1.00 0.00 N ATOM 1005 CA LEU A 73 11.900 4.033 2.124 1.00 0.00 C ATOM 1006 C LEU A 73 10.567 3.331 1.866 1.00 0.00 C ATOM 1007 O LEU A 73 9.692 3.867 1.189 1.00 0.00 O ATOM 1008 CB LEU A 73 11.659 5.414 2.757 1.00 0.00 C ATOM 1009 CG LEU A 73 12.864 6.034 3.479 1.00 0.00 C ATOM 1010 CD1 LEU A 73 13.421 5.081 4.527 1.00 0.00 C ATOM 1011 CD2 LEU A 73 13.943 6.428 2.481 1.00 0.00 C ATOM 0 H LEU A 73 12.364 4.924 0.284 1.00 0.00 H new ATOM 0 HA LEU A 73 12.476 3.420 2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.335 6.100 1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.837 5.329 3.468 1.00 0.00 H new ATOM 0 HG LEU A 73 12.525 6.935 3.990 1.00 0.00 H new ATOM 0 HD11 LEU A 73 14.274 5.544 5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 73 12.649 4.859 5.264 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.740 4.157 4.045 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.788 6.865 3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.275 5.544 1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.540 7.157 1.778 1.00 0.00 H new ATOM 1023 N CYS A 74 10.422 2.123 2.405 1.00 0.00 N ATOM 1024 CA CYS A 74 9.191 1.352 2.240 1.00 0.00 C ATOM 1025 C CYS A 74 8.915 0.495 3.477 1.00 0.00 C ATOM 1026 O CYS A 74 9.790 -0.238 3.937 1.00 0.00 O ATOM 1027 CB CYS A 74 9.289 0.452 1.005 1.00 0.00 C ATOM 1028 SG CYS A 74 9.528 1.349 -0.563 1.00 0.00 S ATOM 0 H CYS A 74 11.140 1.657 2.959 1.00 0.00 H new ATOM 0 HA CYS A 74 8.368 2.055 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 74 10.117 -0.243 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 74 8.380 -0.146 0.933 1.00 0.00 H new ATOM 1033 N GLN A 75 7.695 0.590 4.013 1.00 0.00 N ATOM 1034 CA GLN A 75 7.312 -0.184 5.195 1.00 0.00 C ATOM 1035 C GLN A 75 5.792 -0.275 5.313 1.00 0.00 C ATOM 1036 O GLN A 75 5.062 0.409 4.595 1.00 0.00 O ATOM 1037 CB GLN A 75 7.889 0.425 6.487 1.00 0.00 C ATOM 1038 CG GLN A 75 8.751 1.672 6.286 1.00 0.00 C ATOM 1039 CD GLN A 75 9.290 2.218 7.595 1.00 0.00 C ATOM 1040 OE1 GLN A 75 10.468 1.750 7.993 1.00 0.00 O flip ATOM 1041 NE2 GLN A 75 8.656 3.052 8.242 1.00 0.00 N flip ATOM 0 H GLN A 75 6.958 1.194 3.648 1.00 0.00 H new ATOM 0 HA GLN A 75 7.727 -1.184 5.069 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.063 0.676 7.152 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.487 -0.333 6.993 1.00 0.00 H new ATOM 0 HG2 GLN A 75 9.584 1.432 5.625 1.00 0.00 H new ATOM 0 HG3 GLN A 75 8.161 2.442 5.789 1.00 0.00 H new ATOM 0 HE21 GLN A 75 7.755 3.385 7.900 1.00 0.00 H new ATOM 0 HE22 GLN A 75 9.032 3.410 9.120 1.00 0.00 H new ATOM 1050 N THR A 76 5.322 -1.124 6.224 1.00 0.00 N ATOM 1051 CA THR A 76 3.893 -1.308 6.442 1.00 0.00 C ATOM 1052 C THR A 76 3.387 -0.368 7.540 1.00 0.00 C ATOM 1053 O THR A 76 4.039 -0.213 8.573 1.00 0.00 O ATOM 1054 CB THR A 76 3.587 -2.766 6.833 1.00 0.00 C ATOM 1055 OG1 THR A 76 4.098 -3.656 5.833 1.00 0.00 O ATOM 1056 CG2 THR A 76 2.092 -2.988 6.994 1.00 0.00 C ATOM 0 H THR A 76 5.915 -1.697 6.825 1.00 0.00 H new ATOM 0 HA THR A 76 3.380 -1.073 5.509 1.00 0.00 H new ATOM 0 HB THR A 76 4.071 -2.969 7.788 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.652 -3.479 4.979 1.00 0.00 H new ATOM 0 HG21 THR A 76 1.906 -4.026 7.270 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.708 -2.331 7.774 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.588 -2.767 6.053 1.00 0.00 H new ATOM 1064 N PRO A 77 2.216 0.274 7.337 1.00 0.00 N ATOM 1065 CA PRO A 77 1.651 1.205 8.312 1.00 0.00 C ATOM 1066 C PRO A 77 0.832 0.511 9.397 1.00 0.00 C ATOM 1067 O PRO A 77 0.111 -0.450 9.128 1.00 0.00 O ATOM 1068 CB PRO A 77 0.756 2.089 7.450 1.00 0.00 C ATOM 1069 CG PRO A 77 0.283 1.194 6.351 1.00 0.00 C ATOM 1070 CD PRO A 77 1.353 0.148 6.146 1.00 0.00 C ATOM 0 HA PRO A 77 2.425 1.743 8.860 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.081 2.486 8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 77 1.306 2.944 7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.667 0.728 6.614 1.00 0.00 H new ATOM 0 HG3 PRO A 77 0.117 1.761 5.435 1.00 0.00 H new ATOM 0 HD2 PRO A 77 0.924 -0.851 6.069 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.913 0.326 5.228 1.00 0.00 H new ATOM 1078 N ALA A 78 0.959 1.010 10.627 1.00 0.00 N ATOM 1079 CA ALA A 78 0.234 0.464 11.773 1.00 0.00 C ATOM 1080 C ALA A 78 0.626 -0.984 12.057 1.00 0.00 C ATOM 1081 O ALA A 78 0.071 -1.618 12.956 1.00 0.00 O ATOM 1082 CB ALA A 78 -1.268 0.572 11.554 1.00 0.00 C ATOM 0 H ALA A 78 1.564 1.799 10.855 1.00 0.00 H new ATOM 0 HA ALA A 78 0.510 1.057 12.645 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -1.792 0.161 12.417 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.543 1.619 11.428 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.546 0.013 10.660 1.00 0.00 H new ATOM 1088 N GLY A 79 1.581 -1.503 11.292 1.00 0.00 N ATOM 1089 CA GLY A 79 2.023 -2.866 11.484 1.00 0.00 C ATOM 1090 C GLY A 79 0.982 -3.875 11.051 1.00 0.00 C ATOM 1091 O GLY A 79 0.801 -4.907 11.698 1.00 0.00 O ATOM 0 H GLY A 79 2.056 -1.000 10.542 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.941 -3.030 10.920 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.262 -3.023 12.536 1.00 0.00 H new ATOM 1095 N LEU A 80 0.293 -3.570 9.955 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.741 -4.451 9.421 1.00 0.00 C ATOM 1097 C LEU A 80 -0.218 -5.876 9.256 1.00 0.00 C ATOM 1098 O LEU A 80 0.439 -6.150 8.228 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.244 -3.923 8.077 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.159 -2.703 8.160 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.241 -2.007 6.815 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.542 -3.122 8.627 1.00 0.00 C ATOM 1103 OXT LEU A 80 -0.471 -6.707 10.154 1.00 0.00 O ATOM 0 H LEU A 80 0.433 -2.715 9.417 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.567 -4.469 10.132 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.383 -3.670 7.459 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.779 -4.724 7.567 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.742 -2.001 8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -2.897 -1.140 6.893 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.246 -1.682 6.512 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.639 -2.698 6.072 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.188 -2.246 8.683 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -3.963 -3.838 7.921 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.469 -3.583 9.612 1.00 0.00 H new