USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 358 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 54 THR OG1 : rot 158:sc= 0.0141! USER MOD Set 1.2: A 73 TYR OH : rot 41:sc= -4.75! USER MOD Set 2.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 48 SER OG : rot 180:sc= -0.52 USER MOD Single : A 28 GLN : amide:sc= -6.17! C(o=-6.2!,f=-7.6!) USER MOD Single : A 39 ASN : amide:sc= -1.77 K(o=-1.8,f=-3.3!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot -131:sc= 0.715 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 239 N LEU A 18 -6.880 15.072 7.949 1.00 0.00 N ATOM 240 CA LEU A 18 -7.600 14.460 6.846 1.00 0.00 C ATOM 241 C LEU A 18 -7.383 12.946 6.880 1.00 0.00 C ATOM 242 O LEU A 18 -7.705 12.290 7.869 1.00 0.00 O ATOM 243 CB LEU A 18 -7.201 15.109 5.519 1.00 0.00 C ATOM 244 CG LEU A 18 -7.616 16.570 5.336 1.00 0.00 C ATOM 245 CD1 LEU A 18 -6.736 17.263 4.294 1.00 0.00 C ATOM 246 CD2 LEU A 18 -9.103 16.679 4.994 1.00 0.00 C ATOM 0 HA LEU A 18 -8.672 14.632 6.948 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.118 15.044 5.417 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.633 14.525 4.707 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.465 17.089 6.282 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.052 18.300 4.183 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.696 17.233 4.618 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.832 16.750 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.372 17.728 4.869 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.304 16.140 4.068 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.695 16.246 5.801 1.00 0.00 H new ATOM 257 N CYS A 19 -6.837 12.434 5.786 1.00 0.00 N ATOM 258 CA CYS A 19 -6.573 11.009 5.678 1.00 0.00 C ATOM 259 C CYS A 19 -5.146 10.747 6.164 1.00 0.00 C ATOM 260 O CYS A 19 -4.559 9.714 5.847 1.00 0.00 O ATOM 261 CB CYS A 19 -6.794 10.499 4.253 1.00 0.00 C ATOM 262 SG CYS A 19 -7.976 9.110 4.110 1.00 0.00 S ATOM 0 H CYS A 19 -6.570 12.981 4.967 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.275 10.458 6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.150 11.325 3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.835 10.185 3.842 1.00 0.00 H new ATOM 266 N GLY A 20 -4.629 11.701 6.924 1.00 0.00 N ATOM 267 CA GLY A 20 -3.282 11.586 7.456 1.00 0.00 C ATOM 268 C GLY A 20 -2.240 11.716 6.343 1.00 0.00 C ATOM 269 O GLY A 20 -2.355 11.070 5.302 1.00 0.00 O ATOM 0 H GLY A 20 -5.119 12.557 7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.116 12.359 8.206 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.166 10.625 7.957 1.00 0.00 H new ATOM 273 N ALA A 21 -1.247 12.553 6.600 1.00 0.00 N ATOM 274 CA ALA A 21 -0.185 12.776 5.633 1.00 0.00 C ATOM 275 C ALA A 21 0.959 11.797 5.904 1.00 0.00 C ATOM 276 O ALA A 21 1.957 11.788 5.184 1.00 0.00 O ATOM 277 CB ALA A 21 0.269 14.236 5.699 1.00 0.00 C ATOM 0 H ALA A 21 -1.155 13.086 7.465 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.544 12.592 4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.065 14.403 4.974 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.573 14.889 5.470 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.638 14.457 6.700 1.00 0.00 H new ATOM 283 N GLU A 22 0.777 10.996 6.943 1.00 0.00 N ATOM 284 CA GLU A 22 1.781 10.015 7.318 1.00 0.00 C ATOM 285 C GLU A 22 1.744 8.825 6.357 1.00 0.00 C ATOM 286 O GLU A 22 2.760 8.476 5.758 1.00 0.00 O ATOM 287 CB GLU A 22 1.588 9.558 8.765 1.00 0.00 C ATOM 288 CG GLU A 22 2.907 9.065 9.365 1.00 0.00 C ATOM 289 CD GLU A 22 2.934 9.278 10.879 1.00 0.00 C ATOM 290 OE1 GLU A 22 1.865 9.088 11.499 1.00 0.00 O ATOM 291 OE2 GLU A 22 4.023 9.626 11.383 1.00 0.00 O ATOM 0 H GLU A 22 -0.052 11.006 7.538 1.00 0.00 H new ATOM 0 HA GLU A 22 2.763 10.483 7.248 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.199 10.383 9.362 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.847 8.760 8.802 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.040 8.007 9.141 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.741 9.595 8.905 1.00 0.00 H new ATOM 296 N LEU A 23 0.564 8.234 6.242 1.00 0.00 N ATOM 297 CA LEU A 23 0.382 7.090 5.366 1.00 0.00 C ATOM 298 C LEU A 23 1.375 7.179 4.205 1.00 0.00 C ATOM 299 O LEU A 23 2.008 6.187 3.846 1.00 0.00 O ATOM 300 CB LEU A 23 -1.078 6.984 4.919 1.00 0.00 C ATOM 301 CG LEU A 23 -2.083 6.591 6.002 1.00 0.00 C ATOM 302 CD1 LEU A 23 -3.517 6.869 5.547 1.00 0.00 C ATOM 303 CD2 LEU A 23 -1.890 5.134 6.427 1.00 0.00 C ATOM 0 H LEU A 23 -0.276 8.526 6.741 1.00 0.00 H new ATOM 0 HA LEU A 23 0.596 6.164 5.900 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.380 7.945 4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.138 6.253 4.113 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.898 7.210 6.880 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.211 6.580 6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.631 7.932 5.334 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.731 6.293 4.647 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.617 4.881 7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.032 4.482 5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.882 5.000 6.821 1.00 0.00 H new ATOM 314 N VAL A 24 1.481 8.378 3.649 1.00 0.00 N ATOM 315 CA VAL A 24 2.387 8.610 2.537 1.00 0.00 C ATOM 316 C VAL A 24 3.820 8.708 3.063 1.00 0.00 C ATOM 317 O VAL A 24 4.734 8.105 2.503 1.00 0.00 O ATOM 318 CB VAL A 24 1.949 9.852 1.757 1.00 0.00 C ATOM 319 CG1 VAL A 24 1.354 10.905 2.693 1.00 0.00 C ATOM 320 CG2 VAL A 24 3.114 10.430 0.950 1.00 0.00 C ATOM 0 H VAL A 24 0.954 9.199 3.948 1.00 0.00 H new ATOM 0 HA VAL A 24 2.355 7.775 1.837 1.00 0.00 H new ATOM 0 HB VAL A 24 1.171 9.551 1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.051 11.777 2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.486 10.489 3.204 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.101 11.201 3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.777 11.312 0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.922 10.709 1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.474 9.682 0.243 1.00 0.00 H new ATOM 330 N ASP A 25 3.972 9.474 4.134 1.00 0.00 N ATOM 331 CA ASP A 25 5.278 9.659 4.743 1.00 0.00 C ATOM 332 C ASP A 25 5.748 8.333 5.346 1.00 0.00 C ATOM 333 O ASP A 25 6.945 8.117 5.524 1.00 0.00 O ATOM 334 CB ASP A 25 5.221 10.696 5.866 1.00 0.00 C ATOM 335 CG ASP A 25 6.470 11.568 6.004 1.00 0.00 C ATOM 336 OD1 ASP A 25 7.217 11.654 5.005 1.00 0.00 O ATOM 337 OD2 ASP A 25 6.651 12.130 7.105 1.00 0.00 O ATOM 0 H ASP A 25 3.212 9.974 4.595 1.00 0.00 H new ATOM 0 HA ASP A 25 5.964 10.003 3.970 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.361 11.344 5.699 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.051 10.178 6.810 1.00 0.00 H new ATOM 341 N ALA A 26 4.779 7.480 5.644 1.00 0.00 N ATOM 342 CA ALA A 26 5.077 6.181 6.224 1.00 0.00 C ATOM 343 C ALA A 26 5.843 5.336 5.205 1.00 0.00 C ATOM 344 O ALA A 26 6.982 4.942 5.450 1.00 0.00 O ATOM 345 CB ALA A 26 3.777 5.513 6.676 1.00 0.00 C ATOM 0 H ALA A 26 3.787 7.663 5.495 1.00 0.00 H new ATOM 0 HA ALA A 26 5.710 6.290 7.104 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.001 4.539 7.111 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.286 6.139 7.421 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.117 5.384 5.818 1.00 0.00 H new ATOM 351 N LEU A 27 5.187 5.082 4.081 1.00 0.00 N ATOM 352 CA LEU A 27 5.792 4.290 3.025 1.00 0.00 C ATOM 353 C LEU A 27 7.015 5.029 2.476 1.00 0.00 C ATOM 354 O LEU A 27 7.881 4.422 1.849 1.00 0.00 O ATOM 355 CB LEU A 27 4.754 3.942 1.955 1.00 0.00 C ATOM 356 CG LEU A 27 3.402 3.443 2.470 1.00 0.00 C ATOM 357 CD1 LEU A 27 2.281 4.416 2.101 1.00 0.00 C ATOM 358 CD2 LEU A 27 3.117 2.024 1.972 1.00 0.00 C ATOM 0 H LEU A 27 4.243 5.411 3.880 1.00 0.00 H new ATOM 0 HA LEU A 27 6.144 3.336 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.583 4.827 1.342 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.176 3.178 1.302 1.00 0.00 H new ATOM 0 HG LEU A 27 3.445 3.401 3.558 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.331 4.037 2.479 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.485 5.391 2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.227 4.514 1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.151 1.692 2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.100 2.017 0.882 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.897 1.350 2.327 1.00 0.00 H new ATOM 369 N GLN A 28 7.047 6.328 2.734 1.00 0.00 N ATOM 370 CA GLN A 28 8.149 7.156 2.275 1.00 0.00 C ATOM 371 C GLN A 28 9.253 7.205 3.333 1.00 0.00 C ATOM 372 O GLN A 28 10.339 7.723 3.079 1.00 0.00 O ATOM 373 CB GLN A 28 7.666 8.563 1.920 1.00 0.00 C ATOM 374 CG GLN A 28 8.072 8.937 0.493 1.00 0.00 C ATOM 375 CD GLN A 28 8.619 10.365 0.434 1.00 0.00 C ATOM 376 OE1 GLN A 28 9.423 10.784 1.251 1.00 0.00 O ATOM 377 NE2 GLN A 28 8.141 11.088 -0.576 1.00 0.00 N ATOM 0 H GLN A 28 6.327 6.828 3.255 1.00 0.00 H new ATOM 0 HA GLN A 28 8.561 6.710 1.370 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.582 8.615 2.019 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.085 9.284 2.622 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.827 8.239 0.132 1.00 0.00 H new ATOM 0 HG3 GLN A 28 7.211 8.846 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.470 10.677 -1.225 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.446 12.053 -0.701 1.00 0.00 H new ATOM 384 N PHE A 29 8.935 6.658 4.498 1.00 0.00 N ATOM 385 CA PHE A 29 9.887 6.633 5.596 1.00 0.00 C ATOM 386 C PHE A 29 10.529 5.251 5.734 1.00 0.00 C ATOM 387 O PHE A 29 11.745 5.140 5.888 1.00 0.00 O ATOM 388 CB PHE A 29 9.105 6.949 6.873 1.00 0.00 C ATOM 389 CG PHE A 29 9.566 6.156 8.098 1.00 0.00 C ATOM 390 CD1 PHE A 29 10.782 6.407 8.651 1.00 0.00 C ATOM 391 CD2 PHE A 29 8.760 5.200 8.632 1.00 0.00 C ATOM 392 CE1 PHE A 29 11.211 5.672 9.787 1.00 0.00 C ATOM 393 CE2 PHE A 29 9.189 4.464 9.768 1.00 0.00 C ATOM 394 CZ PHE A 29 10.405 4.715 10.322 1.00 0.00 C ATOM 0 H PHE A 29 8.033 6.229 4.705 1.00 0.00 H new ATOM 0 HA PHE A 29 10.682 7.357 5.416 1.00 0.00 H new ATOM 0 HB2 PHE A 29 9.195 8.014 7.088 1.00 0.00 H new ATOM 0 HB3 PHE A 29 8.048 6.747 6.699 1.00 0.00 H new ATOM 0 HD1 PHE A 29 11.422 7.166 8.226 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.794 5.001 8.192 1.00 0.00 H new ATOM 0 HE1 PHE A 29 12.177 5.872 10.227 1.00 0.00 H new ATOM 0 HE2 PHE A 29 8.549 3.704 10.192 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.731 4.155 11.186 1.00 0.00 H new ATOM 403 N VAL A 30 9.684 4.233 5.673 1.00 0.00 N ATOM 404 CA VAL A 30 10.154 2.862 5.790 1.00 0.00 C ATOM 405 C VAL A 30 10.339 2.272 4.391 1.00 0.00 C ATOM 406 O VAL A 30 11.290 1.530 4.146 1.00 0.00 O ATOM 407 CB VAL A 30 9.192 2.051 6.659 1.00 0.00 C ATOM 408 CG1 VAL A 30 9.165 0.584 6.225 1.00 0.00 C ATOM 409 CG2 VAL A 30 9.553 2.178 8.141 1.00 0.00 C ATOM 0 H VAL A 30 8.677 4.329 5.544 1.00 0.00 H new ATOM 0 HA VAL A 30 11.123 2.831 6.288 1.00 0.00 H new ATOM 0 HB VAL A 30 8.191 2.459 6.522 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.473 0.030 6.859 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.839 0.518 5.187 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.164 0.158 6.319 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.854 1.592 8.737 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.566 1.808 8.302 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.497 3.224 8.441 1.00 0.00 H new ATOM 419 N CYS A 31 9.415 2.622 3.508 1.00 0.00 N ATOM 420 CA CYS A 31 9.464 2.135 2.140 1.00 0.00 C ATOM 421 C CYS A 31 10.579 2.881 1.404 1.00 0.00 C ATOM 422 O CYS A 31 11.164 2.355 0.459 1.00 0.00 O ATOM 423 CB CYS A 31 8.114 2.287 1.437 1.00 0.00 C ATOM 424 SG CYS A 31 7.437 0.741 0.731 1.00 0.00 S ATOM 0 H CYS A 31 8.628 3.237 3.714 1.00 0.00 H new ATOM 0 HA CYS A 31 9.681 1.067 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.394 2.691 2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.217 3.020 0.637 1.00 0.00 H new ATOM 428 N GLY A 32 10.839 4.096 1.865 1.00 0.00 N ATOM 429 CA GLY A 32 11.872 4.920 1.262 1.00 0.00 C ATOM 430 C GLY A 32 11.277 6.195 0.661 1.00 0.00 C ATOM 431 O GLY A 32 10.354 6.131 -0.149 1.00 0.00 O ATOM 0 H GLY A 32 10.352 4.529 2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 32 12.618 5.182 2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.386 4.354 0.486 1.00 0.00 H new ATOM 435 N ASP A 33 11.829 7.323 1.081 1.00 0.00 N ATOM 436 CA ASP A 33 11.365 8.611 0.594 1.00 0.00 C ATOM 437 C ASP A 33 10.782 8.440 -0.810 1.00 0.00 C ATOM 438 O ASP A 33 9.905 9.199 -1.219 1.00 0.00 O ATOM 439 CB ASP A 33 12.514 9.616 0.510 1.00 0.00 C ATOM 440 CG ASP A 33 12.630 10.568 1.702 1.00 0.00 C ATOM 441 OD1 ASP A 33 12.902 10.060 2.811 1.00 0.00 O ATOM 442 OD2 ASP A 33 12.443 11.784 1.477 1.00 0.00 O ATOM 0 H ASP A 33 12.594 7.372 1.754 1.00 0.00 H new ATOM 0 HA ASP A 33 10.613 8.983 1.289 1.00 0.00 H new ATOM 0 HB2 ASP A 33 13.450 9.067 0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.394 10.208 -0.398 1.00 0.00 H new ATOM 446 N ARG A 34 11.294 7.439 -1.510 1.00 0.00 N ATOM 447 CA ARG A 34 10.835 7.159 -2.860 1.00 0.00 C ATOM 448 C ARG A 34 9.306 7.185 -2.918 1.00 0.00 C ATOM 449 O ARG A 34 8.725 7.390 -3.982 1.00 0.00 O ATOM 450 CB ARG A 34 11.334 5.793 -3.340 1.00 0.00 C ATOM 451 CG ARG A 34 12.862 5.761 -3.410 1.00 0.00 C ATOM 452 CD ARG A 34 13.345 4.626 -4.315 1.00 0.00 C ATOM 453 NE ARG A 34 13.747 3.462 -3.496 1.00 0.00 N ATOM 454 CZ ARG A 34 14.900 3.381 -2.819 1.00 0.00 C ATOM 455 NH1 ARG A 34 15.774 4.397 -2.860 1.00 0.00 N ATOM 456 NH2 ARG A 34 15.182 2.285 -2.102 1.00 0.00 N ATOM 0 H ARG A 34 12.022 6.812 -1.168 1.00 0.00 H new ATOM 0 HA ARG A 34 11.240 7.931 -3.514 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.981 5.015 -2.663 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.917 5.574 -4.323 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.233 6.714 -3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 34 13.273 5.633 -2.409 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.553 4.339 -5.006 1.00 0.00 H new ATOM 0 HD3 ARG A 34 14.187 4.964 -4.919 1.00 0.00 H new ATOM 0 HE ARG A 34 13.106 2.671 -3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 34 15.561 5.231 -3.407 1.00 0.00 H new ATOM 0 HH12 ARG A 34 16.652 4.336 -2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.518 1.511 -2.071 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.060 2.225 -1.587 1.00 0.00 H new ATOM 467 N GLY A 35 8.700 6.973 -1.760 1.00 0.00 N ATOM 468 CA GLY A 35 7.249 6.969 -1.665 1.00 0.00 C ATOM 469 C GLY A 35 6.655 5.753 -2.379 1.00 0.00 C ATOM 470 O GLY A 35 7.129 5.362 -3.445 1.00 0.00 O ATOM 0 H GLY A 35 9.186 6.803 -0.880 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.950 6.962 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.850 7.883 -2.104 1.00 0.00 H new ATOM 474 N PHE A 36 5.628 5.188 -1.763 1.00 0.00 N ATOM 475 CA PHE A 36 4.965 4.024 -2.326 1.00 0.00 C ATOM 476 C PHE A 36 3.658 4.419 -3.017 1.00 0.00 C ATOM 477 O PHE A 36 3.149 5.518 -2.808 1.00 0.00 O ATOM 478 CB PHE A 36 4.648 3.083 -1.162 1.00 0.00 C ATOM 479 CG PHE A 36 3.500 2.112 -1.442 1.00 0.00 C ATOM 480 CD1 PHE A 36 2.215 2.497 -1.219 1.00 0.00 C ATOM 481 CD2 PHE A 36 3.764 0.863 -1.914 1.00 0.00 C ATOM 482 CE1 PHE A 36 1.148 1.595 -1.478 1.00 0.00 C ATOM 483 CE2 PHE A 36 2.698 -0.038 -2.174 1.00 0.00 C ATOM 484 CZ PHE A 36 1.413 0.347 -1.950 1.00 0.00 C ATOM 0 H PHE A 36 5.238 5.515 -0.879 1.00 0.00 H new ATOM 0 HA PHE A 36 5.609 3.551 -3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 36 5.543 2.511 -0.917 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.400 3.679 -0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.005 3.488 -0.845 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.785 0.557 -2.091 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.127 1.900 -1.300 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.907 -1.029 -2.550 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.602 -0.339 -2.147 1.00 0.00 H new ATOM 493 N TYR A 37 3.153 3.499 -3.827 1.00 0.00 N ATOM 494 CA TYR A 37 1.916 3.737 -4.550 1.00 0.00 C ATOM 495 C TYR A 37 0.701 3.492 -3.653 1.00 0.00 C ATOM 496 O TYR A 37 0.131 2.401 -3.658 1.00 0.00 O ATOM 497 CB TYR A 37 1.898 2.728 -5.700 1.00 0.00 C ATOM 498 CG TYR A 37 2.244 3.332 -7.063 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.780 4.587 -7.399 1.00 0.00 C ATOM 500 CD2 TYR A 37 3.020 2.621 -7.956 1.00 0.00 C ATOM 501 CE1 TYR A 37 2.105 5.155 -8.681 1.00 0.00 C ATOM 502 CE2 TYR A 37 3.345 3.188 -9.239 1.00 0.00 C ATOM 503 CZ TYR A 37 2.871 4.428 -9.538 1.00 0.00 C ATOM 504 OH TYR A 37 3.178 4.964 -10.749 1.00 0.00 O ATOM 0 H TYR A 37 3.579 2.588 -3.998 1.00 0.00 H new ATOM 0 HA TYR A 37 1.868 4.769 -4.899 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.604 1.928 -5.479 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.909 2.274 -5.756 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.173 5.143 -6.700 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.384 1.639 -7.692 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.749 6.137 -8.956 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.951 2.642 -9.947 1.00 0.00 H new ATOM 0 HH TYR A 37 3.732 4.333 -11.255 1.00 0.00 H new ATOM 513 N PHE A 38 0.340 4.523 -2.904 1.00 0.00 N ATOM 514 CA PHE A 38 -0.797 4.433 -2.004 1.00 0.00 C ATOM 515 C PHE A 38 -1.860 3.480 -2.556 1.00 0.00 C ATOM 516 O PHE A 38 -1.869 2.296 -2.226 1.00 0.00 O ATOM 517 CB PHE A 38 -1.395 5.837 -1.895 1.00 0.00 C ATOM 518 CG PHE A 38 -1.079 6.547 -0.578 1.00 0.00 C ATOM 519 CD1 PHE A 38 -0.295 5.939 0.352 1.00 0.00 C ATOM 520 CD2 PHE A 38 -1.584 7.787 -0.336 1.00 0.00 C ATOM 521 CE1 PHE A 38 -0.003 6.598 1.576 1.00 0.00 C ATOM 522 CE2 PHE A 38 -1.291 8.447 0.887 1.00 0.00 C ATOM 523 CZ PHE A 38 -0.507 7.838 1.817 1.00 0.00 C ATOM 0 H PHE A 38 0.815 5.426 -2.902 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.474 4.052 -1.035 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.024 6.444 -2.721 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.477 5.770 -2.009 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.106 4.955 0.160 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.208 8.269 -1.074 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.619 6.115 2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.690 9.432 1.079 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.285 8.339 2.747 1.00 0.00 H new ATOM 532 N ASN A 39 -2.729 4.034 -3.388 1.00 0.00 N ATOM 533 CA ASN A 39 -3.794 3.249 -3.990 1.00 0.00 C ATOM 534 C ASN A 39 -3.431 2.934 -5.442 1.00 0.00 C ATOM 535 O ASN A 39 -2.254 2.806 -5.780 1.00 0.00 O ATOM 536 CB ASN A 39 -5.115 4.019 -3.989 1.00 0.00 C ATOM 537 CG ASN A 39 -6.302 3.073 -3.796 1.00 0.00 C ATOM 538 OD1 ASN A 39 -6.210 1.872 -3.993 1.00 0.00 O ATOM 539 ND2 ASN A 39 -7.418 3.679 -3.401 1.00 0.00 N ATOM 0 H ASN A 39 -2.718 5.017 -3.660 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.910 2.335 -3.407 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -5.105 4.763 -3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.225 4.560 -4.929 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.266 3.134 -3.244 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.426 4.688 -3.255 1.00 0.00 H new ATOM 545 N LYS A 40 -4.463 2.817 -6.266 1.00 0.00 N ATOM 546 CA LYS A 40 -4.268 2.520 -7.674 1.00 0.00 C ATOM 547 C LYS A 40 -3.627 3.727 -8.362 1.00 0.00 C ATOM 548 O LYS A 40 -3.676 4.841 -7.841 1.00 0.00 O ATOM 549 CB LYS A 40 -5.584 2.075 -8.315 1.00 0.00 C ATOM 550 CG LYS A 40 -6.445 3.281 -8.697 1.00 0.00 C ATOM 551 CD LYS A 40 -6.621 3.372 -10.213 1.00 0.00 C ATOM 552 CE LYS A 40 -7.322 4.673 -10.607 1.00 0.00 C ATOM 553 NZ LYS A 40 -8.775 4.449 -10.772 1.00 0.00 N ATOM 0 H LYS A 40 -5.438 2.923 -5.984 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.581 1.682 -7.794 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.376 1.477 -9.202 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.133 1.437 -7.622 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.421 3.201 -8.218 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.982 4.195 -8.326 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.647 3.318 -10.700 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.202 2.520 -10.567 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.149 5.432 -9.844 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.899 5.054 -11.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.236 5.342 -11.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.935 3.741 -11.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.177 4.107 -9.876 1.00 0.00 H new ATOM 563 N PRO A 41 -3.025 3.459 -9.551 1.00 0.00 N ATOM 564 CA PRO A 41 -2.375 4.510 -10.315 1.00 0.00 C ATOM 565 C PRO A 41 -3.407 5.408 -11.000 1.00 0.00 C ATOM 566 O PRO A 41 -3.648 5.279 -12.200 1.00 0.00 O ATOM 567 CB PRO A 41 -1.474 3.782 -11.299 1.00 0.00 C ATOM 568 CG PRO A 41 -1.998 2.357 -11.367 1.00 0.00 C ATOM 569 CD PRO A 41 -2.948 2.152 -10.198 1.00 0.00 C ATOM 0 HA PRO A 41 -1.793 5.187 -9.689 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.503 4.256 -12.280 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.436 3.801 -10.966 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.513 2.185 -12.312 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.174 1.645 -11.319 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.929 1.820 -10.538 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.574 1.392 -9.512 1.00 0.00 H new ATOM 574 N THR A 42 -3.989 6.298 -10.210 1.00 0.00 N ATOM 575 CA THR A 42 -4.989 7.217 -10.726 1.00 0.00 C ATOM 576 C THR A 42 -4.598 7.701 -12.123 1.00 0.00 C ATOM 577 O THR A 42 -3.483 7.456 -12.580 1.00 0.00 O ATOM 578 CB THR A 42 -5.156 8.351 -9.713 1.00 0.00 C ATOM 579 OG1 THR A 42 -5.077 7.702 -8.447 1.00 0.00 O ATOM 580 CG2 THR A 42 -6.561 8.955 -9.736 1.00 0.00 C ATOM 0 H THR A 42 -3.787 6.402 -9.216 1.00 0.00 H new ATOM 0 HA THR A 42 -5.954 6.725 -10.846 1.00 0.00 H new ATOM 0 HB THR A 42 -4.423 9.131 -9.918 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.174 8.366 -7.733 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.625 9.755 -8.998 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.768 9.358 -10.727 1.00 0.00 H new ATOM 0 HG23 THR A 42 -7.293 8.183 -9.499 1.00 0.00 H new ATOM 588 N GLY A 43 -5.539 8.380 -12.763 1.00 0.00 N ATOM 589 CA GLY A 43 -5.306 8.902 -14.099 1.00 0.00 C ATOM 590 C GLY A 43 -3.844 9.314 -14.281 1.00 0.00 C ATOM 591 O GLY A 43 -3.466 10.437 -13.950 1.00 0.00 O ATOM 0 H GLY A 43 -6.463 8.581 -12.381 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.569 8.146 -14.839 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.954 9.761 -14.276 1.00 0.00 H new ATOM 595 N TYR A 44 -3.060 8.383 -14.806 1.00 0.00 N ATOM 596 CA TYR A 44 -1.648 8.635 -15.035 1.00 0.00 C ATOM 597 C TYR A 44 -1.093 7.705 -16.116 1.00 0.00 C ATOM 598 O TYR A 44 -1.396 6.513 -16.129 1.00 0.00 O ATOM 599 CB TYR A 44 -0.946 8.334 -13.710 1.00 0.00 C ATOM 600 CG TYR A 44 0.338 9.137 -13.489 1.00 0.00 C ATOM 601 CD1 TYR A 44 0.266 10.478 -13.170 1.00 0.00 C ATOM 602 CD2 TYR A 44 1.566 8.520 -13.610 1.00 0.00 C ATOM 603 CE1 TYR A 44 1.474 11.234 -12.962 1.00 0.00 C ATOM 604 CE2 TYR A 44 2.775 9.276 -13.402 1.00 0.00 C ATOM 605 CZ TYR A 44 2.669 10.596 -13.089 1.00 0.00 C ATOM 606 OH TYR A 44 3.810 11.309 -12.893 1.00 0.00 O ATOM 0 H TYR A 44 -3.377 7.453 -15.079 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.490 9.661 -15.368 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.635 8.538 -12.891 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.709 7.271 -13.670 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.696 10.960 -13.076 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.621 7.471 -13.860 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.432 12.284 -12.711 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.743 8.806 -13.492 1.00 0.00 H new ATOM 0 HH TYR A 44 4.587 10.724 -13.015 1.00 0.00 H new ATOM 615 N GLY A 45 -0.292 8.286 -16.997 1.00 0.00 N ATOM 616 CA GLY A 45 0.307 7.524 -18.079 1.00 0.00 C ATOM 617 C GLY A 45 0.694 6.120 -17.612 1.00 0.00 C ATOM 618 O GLY A 45 0.711 5.180 -18.406 1.00 0.00 O ATOM 0 H GLY A 45 -0.044 9.275 -16.983 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.394 7.454 -18.911 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.190 8.044 -18.449 1.00 0.00 H new ATOM 622 N SER A 46 0.997 6.021 -16.326 1.00 0.00 N ATOM 623 CA SER A 46 1.383 4.747 -15.744 1.00 0.00 C ATOM 624 C SER A 46 0.143 4.003 -15.243 1.00 0.00 C ATOM 625 O SER A 46 -0.061 3.869 -14.038 1.00 0.00 O ATOM 626 CB SER A 46 2.382 4.943 -14.601 1.00 0.00 C ATOM 627 OG SER A 46 3.002 3.719 -14.219 1.00 0.00 O ATOM 0 H SER A 46 0.983 6.802 -15.671 1.00 0.00 H new ATOM 0 HA SER A 46 1.869 4.152 -16.517 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.147 5.657 -14.906 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.869 5.374 -13.741 1.00 0.00 H new ATOM 0 HG SER A 46 3.633 3.886 -13.488 1.00 0.00 H new ATOM 632 N SER A 47 -0.653 3.538 -16.195 1.00 0.00 N ATOM 633 CA SER A 47 -1.867 2.811 -15.865 1.00 0.00 C ATOM 634 C SER A 47 -1.517 1.408 -15.364 1.00 0.00 C ATOM 635 O SER A 47 -1.737 0.422 -16.066 1.00 0.00 O ATOM 636 CB SER A 47 -2.802 2.725 -17.073 1.00 0.00 C ATOM 637 OG SER A 47 -4.173 2.674 -16.685 1.00 0.00 O ATOM 0 H SER A 47 -0.481 3.651 -17.194 1.00 0.00 H new ATOM 0 HA SER A 47 -2.386 3.353 -15.075 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.640 3.588 -17.719 1.00 0.00 H new ATOM 0 HB3 SER A 47 -2.558 1.838 -17.658 1.00 0.00 H new ATOM 0 HG SER A 47 -4.737 2.621 -17.484 1.00 0.00 H new ATOM 642 N SER A 48 -0.980 1.364 -14.154 1.00 0.00 N ATOM 643 CA SER A 48 -0.599 0.098 -13.552 1.00 0.00 C ATOM 644 C SER A 48 -1.832 -0.600 -12.975 1.00 0.00 C ATOM 645 O SER A 48 -2.495 -0.064 -12.089 1.00 0.00 O ATOM 646 CB SER A 48 0.454 0.303 -12.460 1.00 0.00 C ATOM 647 OG SER A 48 0.835 1.671 -12.336 1.00 0.00 O ATOM 0 H SER A 48 -0.800 2.184 -13.575 1.00 0.00 H new ATOM 0 HA SER A 48 -0.163 -0.532 -14.327 1.00 0.00 H new ATOM 0 HB2 SER A 48 0.062 -0.052 -11.507 1.00 0.00 H new ATOM 0 HB3 SER A 48 1.334 -0.299 -12.687 1.00 0.00 H new ATOM 0 HG SER A 48 1.507 1.761 -11.628 1.00 0.00 H new ATOM 652 N ARG A 49 -2.101 -1.786 -13.502 1.00 0.00 N ATOM 653 CA ARG A 49 -3.243 -2.563 -13.050 1.00 0.00 C ATOM 654 C ARG A 49 -3.452 -2.374 -11.546 1.00 0.00 C ATOM 655 O ARG A 49 -2.655 -2.852 -10.740 1.00 0.00 O ATOM 656 CB ARG A 49 -3.049 -4.050 -13.348 1.00 0.00 C ATOM 657 CG ARG A 49 -3.800 -4.458 -14.617 1.00 0.00 C ATOM 658 CD ARG A 49 -5.294 -4.154 -14.492 1.00 0.00 C ATOM 659 NE ARG A 49 -5.671 -3.072 -15.429 1.00 0.00 N ATOM 660 CZ ARG A 49 -5.540 -3.151 -16.759 1.00 0.00 C ATOM 661 NH1 ARG A 49 -5.040 -4.262 -17.319 1.00 0.00 N ATOM 662 NH2 ARG A 49 -5.908 -2.119 -17.532 1.00 0.00 N ATOM 0 H ARG A 49 -1.548 -2.227 -14.237 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.121 -2.207 -13.590 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.987 -4.265 -13.465 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.404 -4.643 -12.505 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.388 -3.926 -15.475 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.656 -5.522 -14.803 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.875 -5.051 -14.707 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.529 -3.859 -13.469 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.055 -2.212 -15.037 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.759 -5.047 -16.732 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.940 -4.322 -18.332 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.288 -1.273 -17.107 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.808 -2.180 -18.545 1.00 0.00 H new ATOM 673 N ARG A 50 -4.529 -1.676 -11.214 1.00 0.00 N ATOM 674 CA ARG A 50 -4.854 -1.420 -9.822 1.00 0.00 C ATOM 675 C ARG A 50 -4.465 -2.619 -8.955 1.00 0.00 C ATOM 676 O ARG A 50 -5.084 -3.678 -9.041 1.00 0.00 O ATOM 677 CB ARG A 50 -6.347 -1.135 -9.646 1.00 0.00 C ATOM 678 CG ARG A 50 -7.192 -2.178 -10.383 1.00 0.00 C ATOM 679 CD ARG A 50 -8.674 -1.797 -10.360 1.00 0.00 C ATOM 680 NE ARG A 50 -9.505 -2.980 -10.672 1.00 0.00 N ATOM 681 CZ ARG A 50 -10.799 -3.098 -10.341 1.00 0.00 C ATOM 682 NH1 ARG A 50 -11.416 -2.105 -9.686 1.00 0.00 N ATOM 683 NH2 ARG A 50 -11.475 -4.208 -10.666 1.00 0.00 N ATOM 0 H ARG A 50 -5.187 -1.280 -11.886 1.00 0.00 H new ATOM 0 HA ARG A 50 -4.289 -0.542 -9.508 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -6.600 -1.139 -8.586 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.579 -0.140 -10.025 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.851 -2.265 -11.415 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.057 -3.155 -9.919 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.941 -1.403 -9.380 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.866 -1.006 -11.085 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.066 -3.755 -11.170 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.901 -1.260 -9.439 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -12.400 -2.195 -9.434 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.005 -4.963 -11.165 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -12.459 -4.298 -10.414 1.00 0.00 H new ATOM 694 N ALA A 51 -3.441 -2.412 -8.140 1.00 0.00 N ATOM 695 CA ALA A 51 -2.962 -3.464 -7.258 1.00 0.00 C ATOM 696 C ALA A 51 -2.698 -2.879 -5.869 1.00 0.00 C ATOM 697 O ALA A 51 -1.908 -3.425 -5.101 1.00 0.00 O ATOM 698 CB ALA A 51 -1.715 -4.111 -7.865 1.00 0.00 C ATOM 0 H ALA A 51 -2.930 -1.532 -8.072 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.714 -4.245 -7.149 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.356 -4.900 -7.204 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.963 -4.537 -8.837 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.937 -3.357 -7.987 1.00 0.00 H new ATOM 704 N CYS A 52 -3.374 -1.774 -5.589 1.00 0.00 N ATOM 705 CA CYS A 52 -3.222 -1.108 -4.307 1.00 0.00 C ATOM 706 C CYS A 52 -4.615 -0.867 -3.723 1.00 0.00 C ATOM 707 O CYS A 52 -4.822 0.088 -2.977 1.00 0.00 O ATOM 708 CB CYS A 52 -2.423 0.190 -4.435 1.00 0.00 C ATOM 709 SG CYS A 52 -0.631 -0.175 -4.430 1.00 0.00 S ATOM 0 H CYS A 52 -4.028 -1.323 -6.229 1.00 0.00 H new ATOM 0 HA CYS A 52 -2.651 -1.743 -3.630 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.695 0.705 -5.357 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.668 0.860 -3.611 1.00 0.00 H new ATOM 0 HG CYS A 52 -0.032 0.602 -3.577 1.00 0.00 H new ATOM 714 N GLN A 53 -5.535 -1.750 -4.085 1.00 0.00 N ATOM 715 CA GLN A 53 -6.903 -1.644 -3.606 1.00 0.00 C ATOM 716 C GLN A 53 -6.918 -1.352 -2.104 1.00 0.00 C ATOM 717 O GLN A 53 -7.905 -0.837 -1.579 1.00 0.00 O ATOM 718 CB GLN A 53 -7.694 -2.914 -3.926 1.00 0.00 C ATOM 719 CG GLN A 53 -7.902 -3.761 -2.669 1.00 0.00 C ATOM 720 CD GLN A 53 -8.334 -5.184 -3.032 1.00 0.00 C ATOM 721 OE1 GLN A 53 -7.524 -6.072 -3.242 1.00 0.00 O ATOM 722 NE2 GLN A 53 -9.651 -5.350 -3.095 1.00 0.00 N ATOM 0 H GLN A 53 -5.360 -2.542 -4.704 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.386 -0.814 -4.122 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.661 -2.647 -4.353 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.163 -3.497 -4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -6.978 -3.794 -2.091 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.658 -3.298 -2.035 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.274 -4.564 -2.908 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.039 -6.263 -3.331 1.00 0.00 H new ATOM 729 N THR A 54 -5.814 -1.692 -1.456 1.00 0.00 N ATOM 730 CA THR A 54 -5.689 -1.472 -0.026 1.00 0.00 C ATOM 731 C THR A 54 -5.321 -0.015 0.260 1.00 0.00 C ATOM 732 O THR A 54 -4.596 0.272 1.212 1.00 0.00 O ATOM 733 CB THR A 54 -4.669 -2.474 0.519 1.00 0.00 C ATOM 734 OG1 THR A 54 -4.789 -3.598 -0.348 1.00 0.00 O ATOM 735 CG2 THR A 54 -5.060 -3.020 1.894 1.00 0.00 C ATOM 0 H THR A 54 -4.998 -2.118 -1.895 1.00 0.00 H new ATOM 0 HA THR A 54 -6.637 -1.641 0.484 1.00 0.00 H new ATOM 0 HB THR A 54 -3.691 -1.997 0.583 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.968 -4.132 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.302 -3.726 2.234 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.134 -2.197 2.605 1.00 0.00 H new ATOM 0 HG23 THR A 54 -6.023 -3.526 1.824 1.00 0.00 H new ATOM 743 N GLY A 55 -5.838 0.869 -0.583 1.00 0.00 N ATOM 744 CA GLY A 55 -5.573 2.289 -0.432 1.00 0.00 C ATOM 745 C GLY A 55 -5.026 2.601 0.962 1.00 0.00 C ATOM 746 O GLY A 55 -5.791 2.878 1.885 1.00 0.00 O ATOM 0 H GLY A 55 -6.438 0.628 -1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.857 2.611 -1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.490 2.853 -0.601 1.00 0.00 H new ATOM 750 N ILE A 56 -3.706 2.546 1.072 1.00 0.00 N ATOM 751 CA ILE A 56 -3.049 2.820 2.338 1.00 0.00 C ATOM 752 C ILE A 56 -3.578 4.136 2.909 1.00 0.00 C ATOM 753 O ILE A 56 -3.243 4.509 4.032 1.00 0.00 O ATOM 754 CB ILE A 56 -1.528 2.789 2.170 1.00 0.00 C ATOM 755 CG1 ILE A 56 -0.893 1.760 3.105 1.00 0.00 C ATOM 756 CG2 ILE A 56 -0.928 4.184 2.358 1.00 0.00 C ATOM 757 CD1 ILE A 56 -1.508 0.375 2.896 1.00 0.00 C ATOM 0 H ILE A 56 -3.075 2.316 0.305 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.282 2.041 3.064 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.303 2.477 1.150 1.00 0.00 H new ATOM 0 HG12 ILE A 56 0.181 1.715 2.926 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.031 2.071 4.141 1.00 0.00 H new ATOM 0 HG21 ILE A 56 0.154 4.135 2.234 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.348 4.864 1.616 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.162 4.549 3.358 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.038 -0.338 3.574 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.578 0.418 3.099 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -1.347 0.057 1.866 1.00 0.00 H new ATOM 768 N VAL A 57 -4.397 4.804 2.110 1.00 0.00 N ATOM 769 CA VAL A 57 -4.976 6.071 2.523 1.00 0.00 C ATOM 770 C VAL A 57 -6.475 5.886 2.766 1.00 0.00 C ATOM 771 O VAL A 57 -7.029 6.451 3.708 1.00 0.00 O ATOM 772 CB VAL A 57 -4.669 7.151 1.482 1.00 0.00 C ATOM 773 CG1 VAL A 57 -3.756 8.231 2.067 1.00 0.00 C ATOM 774 CG2 VAL A 57 -4.055 6.538 0.222 1.00 0.00 C ATOM 0 H VAL A 57 -4.673 4.492 1.179 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.533 6.406 3.461 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.610 7.624 1.201 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.553 8.986 1.308 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.246 8.698 2.921 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.818 7.779 2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.846 7.326 -0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.127 6.028 0.481 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.753 5.823 -0.212 1.00 0.00 H new ATOM 784 N ASP A 58 -7.090 5.094 1.900 1.00 0.00 N ATOM 785 CA ASP A 58 -8.515 4.829 2.009 1.00 0.00 C ATOM 786 C ASP A 58 -8.728 3.533 2.795 1.00 0.00 C ATOM 787 O ASP A 58 -9.649 3.440 3.606 1.00 0.00 O ATOM 788 CB ASP A 58 -9.150 4.654 0.629 1.00 0.00 C ATOM 789 CG ASP A 58 -9.128 5.902 -0.256 1.00 0.00 C ATOM 790 OD1 ASP A 58 -8.506 6.895 0.180 1.00 0.00 O ATOM 791 OD2 ASP A 58 -9.733 5.835 -1.348 1.00 0.00 O ATOM 0 H ASP A 58 -6.628 4.627 1.120 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.979 5.677 2.514 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.634 3.848 0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.185 4.338 0.759 1.00 0.00 H new ATOM 795 N GLU A 59 -7.862 2.567 2.528 1.00 0.00 N ATOM 796 CA GLU A 59 -7.944 1.281 3.201 1.00 0.00 C ATOM 797 C GLU A 59 -7.287 1.361 4.580 1.00 0.00 C ATOM 798 O GLU A 59 -7.595 0.563 5.465 1.00 0.00 O ATOM 799 CB GLU A 59 -7.308 0.177 2.352 1.00 0.00 C ATOM 800 CG GLU A 59 -7.998 -1.167 2.595 1.00 0.00 C ATOM 801 CD GLU A 59 -7.176 -2.042 3.543 1.00 0.00 C ATOM 802 OE1 GLU A 59 -6.287 -1.474 4.213 1.00 0.00 O ATOM 803 OE2 GLU A 59 -7.455 -3.260 3.576 1.00 0.00 O ATOM 0 H GLU A 59 -7.100 2.648 1.855 1.00 0.00 H new ATOM 0 HA GLU A 59 -8.996 1.029 3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -7.377 0.440 1.296 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -6.248 0.094 2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -8.989 -1.000 3.016 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -8.138 -1.685 1.646 1.00 0.00 H new ATOM 808 N CYS A 60 -6.395 2.330 4.720 1.00 0.00 N ATOM 809 CA CYS A 60 -5.692 2.523 5.977 1.00 0.00 C ATOM 810 C CYS A 60 -6.504 3.494 6.837 1.00 0.00 C ATOM 811 O CYS A 60 -6.627 3.304 8.046 1.00 0.00 O ATOM 812 CB CYS A 60 -4.261 3.017 5.755 1.00 0.00 C ATOM 813 SG CYS A 60 -3.021 2.321 6.907 1.00 0.00 S ATOM 0 H CYS A 60 -6.143 2.990 3.984 1.00 0.00 H new ATOM 0 HA CYS A 60 -5.600 1.569 6.496 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -3.963 2.777 4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -4.249 4.103 5.843 1.00 0.00 H new ATOM 817 N CYS A 61 -7.036 4.514 6.179 1.00 0.00 N ATOM 818 CA CYS A 61 -7.832 5.515 6.868 1.00 0.00 C ATOM 819 C CYS A 61 -8.998 4.807 7.561 1.00 0.00 C ATOM 820 O CYS A 61 -9.389 5.183 8.666 1.00 0.00 O ATOM 821 CB CYS A 61 -8.316 6.608 5.913 1.00 0.00 C ATOM 822 SG CYS A 61 -7.217 8.067 5.797 1.00 0.00 S ATOM 0 H CYS A 61 -6.931 4.668 5.176 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.219 6.021 7.614 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.431 6.177 4.918 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.304 6.939 6.233 1.00 0.00 H new ATOM 826 N PHE A 62 -9.522 3.796 6.885 1.00 0.00 N ATOM 827 CA PHE A 62 -10.636 3.032 7.423 1.00 0.00 C ATOM 828 C PHE A 62 -10.155 2.027 8.471 1.00 0.00 C ATOM 829 O PHE A 62 -10.811 1.830 9.493 1.00 0.00 O ATOM 830 CB PHE A 62 -11.261 2.271 6.252 1.00 0.00 C ATOM 831 CG PHE A 62 -12.755 1.983 6.426 1.00 0.00 C ATOM 832 CD1 PHE A 62 -13.162 0.947 7.206 1.00 0.00 C ATOM 833 CD2 PHE A 62 -13.675 2.763 5.797 1.00 0.00 C ATOM 834 CE1 PHE A 62 -14.547 0.681 7.367 1.00 0.00 C ATOM 835 CE2 PHE A 62 -15.060 2.497 5.957 1.00 0.00 C ATOM 836 CZ PHE A 62 -15.467 1.461 6.739 1.00 0.00 C ATOM 0 H PHE A 62 -9.196 3.487 5.969 1.00 0.00 H new ATOM 0 HA PHE A 62 -11.351 3.701 7.902 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -11.116 2.847 5.338 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -10.732 1.327 6.121 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -12.432 0.326 7.703 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -13.351 3.585 5.176 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -14.870 -0.141 7.988 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -15.790 3.117 5.458 1.00 0.00 H new ATOM 0 HZ PHE A 62 -16.521 1.258 6.861 1.00 0.00 H new ATOM 845 N ARG A 63 -9.014 1.418 8.182 1.00 0.00 N ATOM 846 CA ARG A 63 -8.439 0.438 9.088 1.00 0.00 C ATOM 847 C ARG A 63 -7.233 1.035 9.818 1.00 0.00 C ATOM 848 O ARG A 63 -6.108 0.959 9.329 1.00 0.00 O ATOM 849 CB ARG A 63 -8.000 -0.817 8.334 1.00 0.00 C ATOM 850 CG ARG A 63 -7.861 -2.008 9.284 1.00 0.00 C ATOM 851 CD ARG A 63 -7.204 -3.198 8.581 1.00 0.00 C ATOM 852 NE ARG A 63 -7.275 -4.398 9.444 1.00 0.00 N ATOM 853 CZ ARG A 63 -6.467 -4.620 10.491 1.00 0.00 C ATOM 854 NH1 ARG A 63 -5.522 -3.725 10.810 1.00 0.00 N ATOM 855 NH2 ARG A 63 -6.604 -5.737 11.218 1.00 0.00 N ATOM 0 H ARG A 63 -8.473 1.584 7.334 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.207 0.163 9.811 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -8.727 -1.051 7.556 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.048 -0.632 7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -7.266 -1.719 10.150 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.844 -2.298 9.655 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -7.704 -3.392 7.632 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -6.164 -2.966 8.351 1.00 0.00 H new ATOM 0 HE ARG A 63 -7.983 -5.100 9.229 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -5.417 -2.875 10.256 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.908 -3.894 11.606 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -7.323 -6.419 10.975 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -5.989 -5.906 12.014 1.00 0.00 H new ATOM 866 N SER A 64 -7.510 1.613 10.977 1.00 0.00 N ATOM 867 CA SER A 64 -6.463 2.222 11.779 1.00 0.00 C ATOM 868 C SER A 64 -5.173 1.408 11.660 1.00 0.00 C ATOM 869 O SER A 64 -4.979 0.436 12.389 1.00 0.00 O ATOM 870 CB SER A 64 -6.887 2.334 13.244 1.00 0.00 C ATOM 871 OG SER A 64 -8.090 3.082 13.397 1.00 0.00 O ATOM 0 H SER A 64 -8.445 1.673 11.380 1.00 0.00 H new ATOM 0 HA SER A 64 -6.285 3.229 11.403 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.026 1.335 13.658 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.090 2.808 13.817 1.00 0.00 H new ATOM 0 HG SER A 64 -8.328 3.129 14.347 1.00 0.00 H new ATOM 876 N CYS A 65 -4.325 1.834 10.736 1.00 0.00 N ATOM 877 CA CYS A 65 -3.059 1.157 10.512 1.00 0.00 C ATOM 878 C CYS A 65 -1.964 2.217 10.377 1.00 0.00 C ATOM 879 O CYS A 65 -1.736 2.743 9.289 1.00 0.00 O ATOM 880 CB CYS A 65 -3.118 0.238 9.291 1.00 0.00 C ATOM 881 SG CYS A 65 -3.782 1.018 7.774 1.00 0.00 S ATOM 0 H CYS A 65 -4.490 2.640 10.133 1.00 0.00 H new ATOM 0 HA CYS A 65 -2.834 0.511 11.360 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.114 -0.131 9.083 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -3.732 -0.629 9.536 1.00 0.00 H new ATOM 885 N ASP A 66 -1.315 2.497 11.498 1.00 0.00 N ATOM 886 CA ASP A 66 -0.250 3.486 11.518 1.00 0.00 C ATOM 887 C ASP A 66 0.713 3.214 10.359 1.00 0.00 C ATOM 888 O ASP A 66 0.389 3.482 9.203 1.00 0.00 O ATOM 889 CB ASP A 66 0.547 3.410 12.822 1.00 0.00 C ATOM 890 CG ASP A 66 -0.167 3.978 14.050 1.00 0.00 C ATOM 891 OD1 ASP A 66 -1.347 4.361 13.894 1.00 0.00 O ATOM 892 OD2 ASP A 66 0.483 4.017 15.117 1.00 0.00 O ATOM 0 H ASP A 66 -1.506 2.057 12.398 1.00 0.00 H new ATOM 0 HA ASP A 66 -0.704 4.473 11.429 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.798 2.367 13.016 1.00 0.00 H new ATOM 0 HB3 ASP A 66 1.487 3.945 12.687 1.00 0.00 H new ATOM 896 N LEU A 67 1.876 2.687 10.711 1.00 0.00 N ATOM 897 CA LEU A 67 2.888 2.378 9.714 1.00 0.00 C ATOM 898 C LEU A 67 2.762 0.909 9.304 1.00 0.00 C ATOM 899 O LEU A 67 3.144 0.534 8.197 1.00 0.00 O ATOM 900 CB LEU A 67 4.279 2.754 10.229 1.00 0.00 C ATOM 901 CG LEU A 67 4.595 4.251 10.273 1.00 0.00 C ATOM 902 CD1 LEU A 67 4.467 4.796 11.696 1.00 0.00 C ATOM 903 CD2 LEU A 67 5.972 4.538 9.670 1.00 0.00 C ATOM 0 H LEU A 67 2.141 2.466 11.671 1.00 0.00 H new ATOM 0 HA LEU A 67 2.732 2.975 8.816 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.395 2.349 11.234 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.022 2.264 9.600 1.00 0.00 H new ATOM 0 HG LEU A 67 3.860 4.774 9.661 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.697 5.862 11.700 1.00 0.00 H new ATOM 0 HD12 LEU A 67 3.449 4.643 12.054 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.164 4.272 12.350 1.00 0.00 H new ATOM 0 HD21 LEU A 67 6.172 5.609 9.713 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.735 4.003 10.235 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.991 4.207 8.632 1.00 0.00 H new ATOM 914 N ARG A 68 2.223 0.117 10.220 1.00 0.00 N ATOM 915 CA ARG A 68 2.041 -1.303 9.967 1.00 0.00 C ATOM 916 C ARG A 68 1.633 -1.535 8.512 1.00 0.00 C ATOM 917 O ARG A 68 2.135 -2.450 7.861 1.00 0.00 O ATOM 918 CB ARG A 68 0.973 -1.894 10.889 1.00 0.00 C ATOM 919 CG ARG A 68 1.433 -1.869 12.349 1.00 0.00 C ATOM 920 CD ARG A 68 0.726 -2.952 13.165 1.00 0.00 C ATOM 921 NE ARG A 68 1.693 -3.999 13.563 1.00 0.00 N ATOM 922 CZ ARG A 68 1.355 -5.138 14.182 1.00 0.00 C ATOM 923 NH1 ARG A 68 0.072 -5.385 14.478 1.00 0.00 N ATOM 924 NH2 ARG A 68 2.301 -6.031 14.504 1.00 0.00 N ATOM 0 H ARG A 68 1.907 0.431 11.137 1.00 0.00 H new ATOM 0 HA ARG A 68 2.991 -1.799 10.165 1.00 0.00 H new ATOM 0 HB2 ARG A 68 0.046 -1.329 10.786 1.00 0.00 H new ATOM 0 HB3 ARG A 68 0.756 -2.920 10.590 1.00 0.00 H new ATOM 0 HG2 ARG A 68 2.512 -2.019 12.397 1.00 0.00 H new ATOM 0 HG3 ARG A 68 1.228 -0.890 12.782 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.270 -2.511 14.051 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.079 -3.394 12.578 1.00 0.00 H new ATOM 0 HE ARG A 68 2.679 -3.844 13.353 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -0.648 -4.706 14.232 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -0.185 -6.252 14.949 1.00 0.00 H new ATOM 0 HH21 ARG A 68 3.278 -5.843 14.278 1.00 0.00 H new ATOM 0 HH22 ARG A 68 2.044 -6.898 14.975 1.00 0.00 H new ATOM 935 N ARG A 69 0.726 -0.689 8.042 1.00 0.00 N ATOM 936 CA ARG A 69 0.246 -0.791 6.675 1.00 0.00 C ATOM 937 C ARG A 69 1.361 -0.429 5.692 1.00 0.00 C ATOM 938 O ARG A 69 1.583 -1.138 4.712 1.00 0.00 O ATOM 939 CB ARG A 69 -0.950 0.134 6.441 1.00 0.00 C ATOM 940 CG ARG A 69 -2.101 -0.617 5.769 1.00 0.00 C ATOM 941 CD ARG A 69 -2.605 -1.757 6.658 1.00 0.00 C ATOM 942 NE ARG A 69 -3.888 -2.278 6.135 1.00 0.00 N ATOM 943 CZ ARG A 69 -3.985 -3.228 5.194 1.00 0.00 C ATOM 944 NH1 ARG A 69 -2.876 -3.767 4.669 1.00 0.00 N ATOM 945 NH2 ARG A 69 -5.192 -3.640 4.780 1.00 0.00 N ATOM 0 H ARG A 69 0.312 0.069 8.584 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.068 -1.822 6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -1.287 0.547 7.392 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.647 0.975 5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.918 0.074 5.560 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.769 -1.018 4.811 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.865 -2.557 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -2.737 -1.401 7.680 1.00 0.00 H new ATOM 0 HE ARG A 69 -4.752 -1.890 6.514 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -1.958 -3.454 4.985 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.950 -4.490 3.953 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -6.036 -3.231 5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -5.266 -4.363 4.064 1.00 0.00 H new ATOM 956 N LEU A 70 2.033 0.674 5.988 1.00 0.00 N ATOM 957 CA LEU A 70 3.119 1.138 5.142 1.00 0.00 C ATOM 958 C LEU A 70 3.984 -0.054 4.730 1.00 0.00 C ATOM 959 O LEU A 70 4.436 -0.133 3.588 1.00 0.00 O ATOM 960 CB LEU A 70 3.901 2.254 5.839 1.00 0.00 C ATOM 961 CG LEU A 70 5.289 1.876 6.360 1.00 0.00 C ATOM 962 CD1 LEU A 70 6.289 1.742 5.211 1.00 0.00 C ATOM 963 CD2 LEU A 70 5.765 2.869 7.422 1.00 0.00 C ATOM 0 H LEU A 70 1.846 1.260 6.802 1.00 0.00 H new ATOM 0 HA LEU A 70 2.727 1.579 4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 70 4.010 3.084 5.141 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.307 2.618 6.677 1.00 0.00 H new ATOM 0 HG LEU A 70 5.219 0.900 6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 70 7.267 1.473 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 70 5.951 0.967 4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 70 6.362 2.691 4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.754 2.577 7.776 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.814 3.868 6.990 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.066 2.870 8.259 1.00 0.00 H new ATOM 974 N GLU A 71 4.189 -0.953 5.682 1.00 0.00 N ATOM 975 CA GLU A 71 4.992 -2.138 5.432 1.00 0.00 C ATOM 976 C GLU A 71 4.155 -3.207 4.724 1.00 0.00 C ATOM 977 O GLU A 71 4.685 -4.003 3.952 1.00 0.00 O ATOM 978 CB GLU A 71 5.588 -2.680 6.732 1.00 0.00 C ATOM 979 CG GLU A 71 6.835 -1.890 7.134 1.00 0.00 C ATOM 980 CD GLU A 71 7.397 -2.392 8.466 1.00 0.00 C ATOM 981 OE1 GLU A 71 6.599 -2.969 9.237 1.00 0.00 O ATOM 982 OE2 GLU A 71 8.610 -2.188 8.683 1.00 0.00 O ATOM 0 H GLU A 71 3.813 -0.884 6.628 1.00 0.00 H new ATOM 0 HA GLU A 71 5.820 -1.861 4.779 1.00 0.00 H new ATOM 0 HB2 GLU A 71 4.845 -2.624 7.528 1.00 0.00 H new ATOM 0 HB3 GLU A 71 5.844 -3.732 6.608 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.594 -1.982 6.357 1.00 0.00 H new ATOM 0 HG3 GLU A 71 6.589 -0.831 7.215 1.00 0.00 H new ATOM 987 N MET A 72 2.863 -3.189 5.015 1.00 0.00 N ATOM 988 CA MET A 72 1.948 -4.146 4.416 1.00 0.00 C ATOM 989 C MET A 72 1.940 -4.017 2.892 1.00 0.00 C ATOM 990 O MET A 72 2.073 -5.011 2.180 1.00 0.00 O ATOM 991 CB MET A 72 0.537 -3.911 4.956 1.00 0.00 C ATOM 992 CG MET A 72 0.292 -4.730 6.226 1.00 0.00 C ATOM 993 SD MET A 72 -0.851 -6.058 5.883 1.00 0.00 S ATOM 994 CE MET A 72 0.209 -7.463 6.181 1.00 0.00 C ATOM 0 H MET A 72 2.428 -2.527 5.658 1.00 0.00 H new ATOM 0 HA MET A 72 2.282 -5.151 4.675 1.00 0.00 H new ATOM 0 HB2 MET A 72 0.397 -2.851 5.170 1.00 0.00 H new ATOM 0 HB3 MET A 72 -0.197 -4.182 4.197 1.00 0.00 H new ATOM 0 HG2 MET A 72 1.234 -5.136 6.595 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.108 -4.088 7.011 1.00 0.00 H new ATOM 0 HE1 MET A 72 -0.350 -8.383 6.011 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.061 -7.426 5.503 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.564 -7.439 7.211 1.00 0.00 H new ATOM 1002 N TYR A 73 1.782 -2.784 2.435 1.00 0.00 N ATOM 1003 CA TYR A 73 1.753 -2.511 1.008 1.00 0.00 C ATOM 1004 C TYR A 73 3.130 -2.075 0.506 1.00 0.00 C ATOM 1005 O TYR A 73 3.374 -2.039 -0.700 1.00 0.00 O ATOM 1006 CB TYR A 73 0.765 -1.359 0.818 1.00 0.00 C ATOM 1007 CG TYR A 73 -0.475 -1.730 0.002 1.00 0.00 C ATOM 1008 CD1 TYR A 73 -0.919 -3.037 -0.023 1.00 0.00 C ATOM 1009 CD2 TYR A 73 -1.148 -0.758 -0.710 1.00 0.00 C ATOM 1010 CE1 TYR A 73 -2.085 -3.386 -0.790 1.00 0.00 C ATOM 1011 CE2 TYR A 73 -2.315 -1.108 -1.478 1.00 0.00 C ATOM 1012 CZ TYR A 73 -2.726 -2.405 -1.481 1.00 0.00 C ATOM 1013 OH TYR A 73 -3.828 -2.735 -2.206 1.00 0.00 O ATOM 0 H TYR A 73 1.673 -1.962 3.028 1.00 0.00 H new ATOM 0 HA TYR A 73 1.465 -3.403 0.452 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.449 -1.000 1.797 1.00 0.00 H new ATOM 0 HB3 TYR A 73 1.277 -0.532 0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 73 -0.391 -3.797 0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -0.800 0.264 -0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -2.444 -4.404 -0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -2.852 -0.358 -2.039 1.00 0.00 H new ATOM 0 HH TYR A 73 -4.376 -3.369 -1.698 1.00 0.00 H new ATOM 1022 N CYS A 74 3.997 -1.754 1.456 1.00 0.00 N ATOM 1023 CA CYS A 74 5.344 -1.321 1.125 1.00 0.00 C ATOM 1024 C CYS A 74 5.812 -2.102 -0.103 1.00 0.00 C ATOM 1025 O CYS A 74 6.898 -2.679 -0.100 1.00 0.00 O ATOM 1026 CB CYS A 74 6.299 -1.491 2.308 1.00 0.00 C ATOM 1027 SG CYS A 74 7.241 0.013 2.757 1.00 0.00 S ATOM 0 H CYS A 74 3.792 -1.785 2.455 1.00 0.00 H new ATOM 0 HA CYS A 74 5.340 -0.255 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.725 -1.816 3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 74 7.005 -2.289 2.075 1.00 0.00 H new ATOM 1031 N ALA A 75 4.968 -2.098 -1.125 1.00 0.00 N ATOM 1032 CA ALA A 75 5.282 -2.800 -2.358 1.00 0.00 C ATOM 1033 C ALA A 75 6.281 -1.974 -3.170 1.00 0.00 C ATOM 1034 O ALA A 75 6.414 -0.770 -2.958 1.00 0.00 O ATOM 1035 CB ALA A 75 3.991 -3.078 -3.131 1.00 0.00 C ATOM 0 H ALA A 75 4.067 -1.620 -1.124 1.00 0.00 H new ATOM 0 HA ALA A 75 5.747 -3.762 -2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.227 -3.605 -4.056 1.00 0.00 H new ATOM 0 HB2 ALA A 75 3.328 -3.693 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 75 3.497 -2.135 -3.366 1.00 0.00 H new ATOM 1041 N PRO A 76 6.975 -2.672 -4.108 1.00 0.00 N ATOM 1042 CA PRO A 76 7.959 -2.016 -4.953 1.00 0.00 C ATOM 1043 C PRO A 76 7.278 -1.173 -6.035 1.00 0.00 C ATOM 1044 O PRO A 76 7.398 -1.467 -7.223 1.00 0.00 O ATOM 1045 CB PRO A 76 8.803 -3.143 -5.524 1.00 0.00 C ATOM 1046 CG PRO A 76 7.980 -4.409 -5.349 1.00 0.00 C ATOM 1047 CD PRO A 76 6.844 -4.098 -4.388 1.00 0.00 C ATOM 0 HA PRO A 76 8.581 -1.310 -4.403 1.00 0.00 H new ATOM 0 HB2 PRO A 76 9.030 -2.967 -6.575 1.00 0.00 H new ATOM 0 HB3 PRO A 76 9.756 -3.221 -5.001 1.00 0.00 H new ATOM 0 HG2 PRO A 76 7.587 -4.744 -6.309 1.00 0.00 H new ATOM 0 HG3 PRO A 76 8.600 -5.216 -4.959 1.00 0.00 H new ATOM 0 HD2 PRO A 76 5.875 -4.327 -4.833 1.00 0.00 H new ATOM 0 HD3 PRO A 76 6.924 -4.690 -3.476 1.00 0.00 H new