USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 266 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 22 CYS SG : rot -160:sc= -0.772 USER MOD Set 1.2: A 25 CYS SG : rot 151:sc= 0.687 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.478 USER MOD Set 1.4: A 42 SER OG : rot 180:sc= 0 USER MOD Set 1.5: A 45 CYS SG : rot 152:sc= 0.68 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -130:sc=-0.00311 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 160:sc= 0.0572 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HE2:sc= -2.13 K(o=-2.1,f=-4.9!) USER MOD Single : A 52 GLN : amide:sc= -0.478 X(o=-0.48,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.102 9.494 9.495 1.00 0.00 N ATOM 238 CA GLY A 18 9.314 10.690 9.261 1.00 0.00 C ATOM 239 C GLY A 18 8.649 10.689 7.900 1.00 0.00 C ATOM 240 O GLY A 18 7.691 11.426 7.670 1.00 0.00 O ATOM 0 HA2 GLY A 18 8.551 10.776 10.035 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.956 11.567 9.348 1.00 0.00 H new ATOM 244 N GLU A 19 9.158 9.860 6.994 1.00 0.00 N ATOM 245 CA GLU A 19 8.607 9.768 5.647 1.00 0.00 C ATOM 246 C GLU A 19 7.502 8.718 5.581 1.00 0.00 C ATOM 247 O GLU A 19 7.403 7.830 6.429 1.00 0.00 O ATOM 248 CB GLU A 19 9.710 9.428 4.643 1.00 0.00 C ATOM 249 CG GLU A 19 10.423 10.649 4.085 1.00 0.00 C ATOM 250 CD GLU A 19 9.469 11.643 3.452 1.00 0.00 C ATOM 251 OE1 GLU A 19 8.967 12.529 4.175 1.00 0.00 O ATOM 252 OE2 GLU A 19 9.225 11.535 2.232 1.00 0.00 O ATOM 0 H GLU A 19 9.951 9.243 7.168 1.00 0.00 H new ATOM 0 HA GLU A 19 8.179 10.737 5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.441 8.780 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.277 8.862 3.818 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.975 11.140 4.886 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.155 10.330 3.343 1.00 0.00 H new ATOM 259 N PRO A 20 6.651 8.819 4.550 1.00 0.00 N ATOM 260 CA PRO A 20 5.538 7.887 4.348 1.00 0.00 C ATOM 261 C PRO A 20 6.013 6.495 3.945 1.00 0.00 C ATOM 262 O PRO A 20 7.031 6.349 3.268 1.00 0.00 O ATOM 263 CB PRO A 20 4.739 8.529 3.210 1.00 0.00 C ATOM 264 CG PRO A 20 5.732 9.357 2.470 1.00 0.00 C ATOM 265 CD PRO A 20 6.709 9.851 3.501 1.00 0.00 C ATOM 0 HA PRO A 20 4.961 7.738 5.261 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.294 7.773 2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.923 9.140 3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.237 8.769 1.704 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.245 10.190 1.963 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.713 9.948 3.088 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.426 10.831 3.886 1.00 0.00 H new ATOM 273 N ILE A 21 5.271 5.476 4.365 1.00 0.00 N ATOM 274 CA ILE A 21 5.616 4.097 4.046 1.00 0.00 C ATOM 275 C ILE A 21 4.390 3.315 3.588 1.00 0.00 C ATOM 276 O ILE A 21 3.283 3.528 4.083 1.00 0.00 O ATOM 277 CB ILE A 21 6.246 3.380 5.256 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.518 4.105 5.700 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.549 1.929 4.913 1.00 0.00 C ATOM 280 CD1 ILE A 21 7.843 3.912 7.165 1.00 0.00 C ATOM 0 H ILE A 21 4.426 5.580 4.927 1.00 0.00 H new ATOM 0 HA ILE A 21 6.344 4.133 3.236 1.00 0.00 H new ATOM 0 HB ILE A 21 5.534 3.397 6.081 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.357 3.751 5.100 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.409 5.170 5.498 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.994 1.436 5.778 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.625 1.419 4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.246 1.891 4.076 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.757 4.454 7.409 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.022 4.292 7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.985 2.851 7.370 1.00 0.00 H new ATOM 292 N CYS A 22 4.595 2.406 2.640 1.00 0.00 N ATOM 293 CA CYS A 22 3.508 1.590 2.114 1.00 0.00 C ATOM 294 C CYS A 22 2.718 0.942 3.248 1.00 0.00 C ATOM 295 O CYS A 22 3.291 0.483 4.236 1.00 0.00 O ATOM 296 CB CYS A 22 4.058 0.511 1.179 1.00 0.00 C ATOM 297 SG CYS A 22 2.946 0.085 -0.199 1.00 0.00 S ATOM 0 H CYS A 22 5.505 2.216 2.220 1.00 0.00 H new ATOM 0 HA CYS A 22 2.838 2.240 1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.011 0.849 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.261 -0.389 1.760 1.00 0.00 H new ATOM 0 HG CYS A 22 3.273 -1.079 -0.677 1.00 0.00 H new ATOM 302 N VAL A 23 1.397 0.907 3.097 1.00 0.00 N ATOM 303 CA VAL A 23 0.528 0.314 4.106 1.00 0.00 C ATOM 304 C VAL A 23 0.249 -1.152 3.798 1.00 0.00 C ATOM 305 O VAL A 23 -0.439 -1.837 4.555 1.00 0.00 O ATOM 306 CB VAL A 23 -0.810 1.070 4.208 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.599 2.452 4.807 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.472 1.167 2.842 1.00 0.00 C ATOM 0 H VAL A 23 0.906 1.282 2.286 1.00 0.00 H new ATOM 0 HA VAL A 23 1.052 0.388 5.059 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.473 0.512 4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.556 2.971 4.871 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.172 2.355 5.805 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.082 3.022 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.416 1.704 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.815 1.702 2.156 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.660 0.165 2.457 1.00 0.00 H new ATOM 318 N VAL A 24 0.787 -1.629 2.680 1.00 0.00 N ATOM 319 CA VAL A 24 0.597 -3.016 2.271 1.00 0.00 C ATOM 320 C VAL A 24 1.933 -3.741 2.153 1.00 0.00 C ATOM 321 O VAL A 24 2.012 -4.955 2.346 1.00 0.00 O ATOM 322 CB VAL A 24 -0.145 -3.108 0.925 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.579 -2.621 1.071 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.590 -2.313 -0.144 1.00 0.00 C ATOM 0 H VAL A 24 1.358 -1.075 2.041 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.006 -3.494 3.043 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.171 -4.153 0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.088 -2.693 0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.100 -3.237 1.804 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.579 -1.583 1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.052 -2.389 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.649 -1.267 0.157 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.597 -2.713 -0.267 1.00 0.00 H new ATOM 334 N CYS A 25 2.982 -2.990 1.834 1.00 0.00 N ATOM 335 CA CYS A 25 4.315 -3.560 1.689 1.00 0.00 C ATOM 336 C CYS A 25 5.117 -3.403 2.978 1.00 0.00 C ATOM 337 O CYS A 25 5.244 -4.343 3.761 1.00 0.00 O ATOM 338 CB CYS A 25 5.056 -2.891 0.530 1.00 0.00 C ATOM 339 SG CYS A 25 4.300 -3.179 -1.102 1.00 0.00 S ATOM 0 H CYS A 25 2.934 -1.984 1.671 1.00 0.00 H new ATOM 0 HA CYS A 25 4.207 -4.624 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.101 -1.817 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.083 -3.255 0.512 1.00 0.00 H new ATOM 0 HG CYS A 25 4.559 -2.173 -1.884 1.00 0.00 H new ATOM 344 N GLY A 26 5.655 -2.206 3.192 1.00 0.00 N ATOM 345 CA GLY A 26 6.437 -1.947 4.387 1.00 0.00 C ATOM 346 C GLY A 26 7.829 -1.436 4.069 1.00 0.00 C ATOM 347 O GLY A 26 8.813 -1.900 4.645 1.00 0.00 O ATOM 0 H GLY A 26 5.563 -1.411 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.917 -1.216 5.006 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.514 -2.863 4.973 1.00 0.00 H new ATOM 351 N ARG A 27 7.911 -0.480 3.150 1.00 0.00 N ATOM 352 CA ARG A 27 9.193 0.091 2.755 1.00 0.00 C ATOM 353 C ARG A 27 9.117 1.614 2.707 1.00 0.00 C ATOM 354 O ARG A 27 9.635 2.300 3.589 1.00 0.00 O ATOM 355 CB ARG A 27 9.619 -0.452 1.389 1.00 0.00 C ATOM 356 CG ARG A 27 9.840 -1.956 1.374 1.00 0.00 C ATOM 357 CD ARG A 27 11.050 -2.349 2.207 1.00 0.00 C ATOM 358 NE ARG A 27 10.747 -3.436 3.135 1.00 0.00 N ATOM 359 CZ ARG A 27 11.675 -4.124 3.789 1.00 0.00 C ATOM 360 NH1 ARG A 27 12.959 -3.840 3.619 1.00 0.00 N ATOM 361 NH2 ARG A 27 11.320 -5.099 4.616 1.00 0.00 N ATOM 0 H ARG A 27 7.105 -0.085 2.665 1.00 0.00 H new ATOM 0 HA ARG A 27 9.935 -0.196 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.857 -0.198 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.539 0.045 1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.953 -2.459 1.759 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.978 -2.294 0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.862 -2.653 1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.402 -1.482 2.767 1.00 0.00 H new ATOM 0 HE ARG A 27 9.769 -3.680 3.289 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.236 -3.091 2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.670 -4.370 4.123 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.333 -5.320 4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.034 -5.627 5.118 1.00 0.00 H new ATOM 375 N TYR A 28 8.471 2.137 1.671 1.00 0.00 N ATOM 376 CA TYR A 28 8.330 3.579 1.506 1.00 0.00 C ATOM 377 C TYR A 28 7.127 3.912 0.630 1.00 0.00 C ATOM 378 O TYR A 28 6.775 3.157 -0.275 1.00 0.00 O ATOM 379 CB TYR A 28 9.601 4.170 0.894 1.00 0.00 C ATOM 380 CG TYR A 28 9.459 5.619 0.486 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.420 6.628 1.439 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.364 5.978 -0.853 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.291 7.954 1.072 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.235 7.301 -1.230 1.00 0.00 C ATOM 385 CZ TYR A 28 9.199 8.285 -0.264 1.00 0.00 C ATOM 386 OH TYR A 28 9.069 9.604 -0.636 1.00 0.00 O ATOM 0 H TYR A 28 8.036 1.584 0.932 1.00 0.00 H new ATOM 0 HA TYR A 28 8.171 4.018 2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.415 4.082 1.613 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.882 3.581 0.021 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.492 6.372 2.486 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.391 5.210 -1.612 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.262 8.726 1.826 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.163 7.563 -2.275 1.00 0.00 H new ATOM 0 HH TYR A 28 9.018 9.665 -1.613 1.00 0.00 H new ATOM 396 N GLY A 29 6.499 5.052 0.905 1.00 0.00 N ATOM 397 CA GLY A 29 5.343 5.467 0.134 1.00 0.00 C ATOM 398 C GLY A 29 5.663 6.591 -0.831 1.00 0.00 C ATOM 399 O GLY A 29 5.529 7.766 -0.491 1.00 0.00 O ATOM 0 H GLY A 29 6.771 5.695 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.956 4.614 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.554 5.789 0.813 1.00 0.00 H new ATOM 403 N GLU A 30 6.089 6.231 -2.038 1.00 0.00 N ATOM 404 CA GLU A 30 6.431 7.219 -3.053 1.00 0.00 C ATOM 405 C GLU A 30 5.194 7.993 -3.498 1.00 0.00 C ATOM 406 O GLU A 30 5.300 9.072 -4.082 1.00 0.00 O ATOM 407 CB GLU A 30 7.082 6.539 -4.260 1.00 0.00 C ATOM 408 CG GLU A 30 8.239 7.326 -4.851 1.00 0.00 C ATOM 409 CD GLU A 30 7.954 8.813 -4.929 1.00 0.00 C ATOM 410 OE1 GLU A 30 8.208 9.518 -3.929 1.00 0.00 O ATOM 411 OE2 GLU A 30 7.478 9.272 -5.988 1.00 0.00 O ATOM 0 H GLU A 30 6.205 5.262 -2.336 1.00 0.00 H new ATOM 0 HA GLU A 30 7.140 7.922 -2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.439 5.553 -3.962 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.327 6.385 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.131 7.162 -4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.457 6.949 -5.850 1.00 0.00 H new ATOM 418 N TYR A 31 4.022 7.434 -3.219 1.00 0.00 N ATOM 419 CA TYR A 31 2.764 8.070 -3.593 1.00 0.00 C ATOM 420 C TYR A 31 1.814 8.140 -2.401 1.00 0.00 C ATOM 421 O TYR A 31 1.838 7.278 -1.522 1.00 0.00 O ATOM 422 CB TYR A 31 2.103 7.305 -4.741 1.00 0.00 C ATOM 423 CG TYR A 31 3.019 7.077 -5.923 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.848 8.089 -6.390 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.054 5.849 -6.572 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.685 7.886 -7.469 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.890 5.636 -7.652 1.00 0.00 C ATOM 428 CZ TYR A 31 4.703 6.658 -8.096 1.00 0.00 C ATOM 429 OH TYR A 31 5.536 6.450 -9.172 1.00 0.00 O ATOM 0 H TYR A 31 3.917 6.542 -2.735 1.00 0.00 H new ATOM 0 HA TYR A 31 2.983 9.086 -3.921 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.754 6.341 -4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.223 7.856 -5.074 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.838 9.052 -5.900 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.417 5.048 -6.227 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.322 8.684 -7.820 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.907 4.675 -8.145 1.00 0.00 H new ATOM 0 HH TYR A 31 5.428 5.532 -9.497 1.00 0.00 H new ATOM 439 N ILE A 32 0.978 9.173 -2.379 1.00 0.00 N ATOM 440 CA ILE A 32 0.019 9.356 -1.297 1.00 0.00 C ATOM 441 C ILE A 32 -1.361 9.711 -1.840 1.00 0.00 C ATOM 442 O ILE A 32 -1.503 10.623 -2.655 1.00 0.00 O ATOM 443 CB ILE A 32 0.473 10.457 -0.322 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.756 10.035 0.397 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.628 10.762 0.683 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.016 10.552 -0.262 1.00 0.00 C ATOM 0 H ILE A 32 0.946 9.896 -3.098 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.036 8.408 -0.761 1.00 0.00 H new ATOM 0 HB ILE A 32 0.679 11.363 -0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.721 10.393 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.798 8.947 0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.292 11.542 1.366 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.519 11.101 0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.863 9.861 1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.886 10.214 0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.075 10.173 -1.282 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.996 11.642 -0.280 1.00 0.00 H new ATOM 458 N CYS A 33 -2.376 8.985 -1.383 1.00 0.00 N ATOM 459 CA CYS A 33 -3.746 9.224 -1.822 1.00 0.00 C ATOM 460 C CYS A 33 -4.270 10.547 -1.273 1.00 0.00 C ATOM 461 O CYS A 33 -3.544 11.285 -0.607 1.00 0.00 O ATOM 462 CB CYS A 33 -4.654 8.077 -1.376 1.00 0.00 C ATOM 463 SG CYS A 33 -5.827 7.530 -2.638 1.00 0.00 S ATOM 0 H CYS A 33 -2.276 8.226 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.748 9.277 -2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.034 7.231 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.208 8.390 -0.491 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.021 7.477 -2.127 1.00 0.00 H new ATOM 469 N ASP A 34 -5.534 10.841 -1.559 1.00 0.00 N ATOM 470 CA ASP A 34 -6.155 12.075 -1.094 1.00 0.00 C ATOM 471 C ASP A 34 -7.227 11.784 -0.049 1.00 0.00 C ATOM 472 O ASP A 34 -7.150 12.259 1.084 1.00 0.00 O ATOM 473 CB ASP A 34 -6.766 12.838 -2.271 1.00 0.00 C ATOM 474 CG ASP A 34 -7.163 14.253 -1.900 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.738 14.727 -0.825 1.00 0.00 O ATOM 476 OD2 ASP A 34 -7.898 14.888 -2.685 1.00 0.00 O ATOM 0 H ASP A 34 -6.148 10.241 -2.110 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.382 12.691 -0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.050 12.868 -3.092 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.643 12.301 -2.633 1.00 0.00 H new ATOM 481 N LYS A 35 -8.228 11.002 -0.438 1.00 0.00 N ATOM 482 CA LYS A 35 -9.317 10.646 0.464 1.00 0.00 C ATOM 483 C LYS A 35 -8.779 10.008 1.741 1.00 0.00 C ATOM 484 O LYS A 35 -9.033 10.493 2.845 1.00 0.00 O ATOM 485 CB LYS A 35 -10.288 9.686 -0.228 1.00 0.00 C ATOM 486 CG LYS A 35 -11.170 10.357 -1.266 1.00 0.00 C ATOM 487 CD LYS A 35 -11.402 9.456 -2.467 1.00 0.00 C ATOM 488 CE LYS A 35 -12.672 9.838 -3.213 1.00 0.00 C ATOM 489 NZ LYS A 35 -13.094 8.777 -4.168 1.00 0.00 N ATOM 0 H LYS A 35 -8.308 10.602 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.848 11.560 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.719 8.890 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.921 9.217 0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.128 10.619 -0.816 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.706 11.288 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.549 9.521 -3.142 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.470 8.419 -2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.473 10.021 -2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.509 10.770 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.963 9.075 -4.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.340 8.619 -4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.274 7.894 -3.649 1.00 0.00 H new ATOM 503 N THR A 36 -8.033 8.919 1.585 1.00 0.00 N ATOM 504 CA THR A 36 -7.459 8.216 2.725 1.00 0.00 C ATOM 505 C THR A 36 -6.134 8.841 3.147 1.00 0.00 C ATOM 506 O THR A 36 -5.725 8.731 4.303 1.00 0.00 O ATOM 507 CB THR A 36 -7.234 6.725 2.410 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.862 6.565 1.036 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.488 5.915 2.699 1.00 0.00 C ATOM 0 H THR A 36 -7.812 8.505 0.679 1.00 0.00 H new ATOM 0 HA THR A 36 -8.174 8.303 3.543 1.00 0.00 H new ATOM 0 HB THR A 36 -6.430 6.359 3.049 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.418 5.700 0.916 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.304 4.866 2.469 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.751 6.015 3.752 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.309 6.283 2.084 1.00 0.00 H new ATOM 517 N ASP A 37 -5.468 9.496 2.202 1.00 0.00 N ATOM 518 CA ASP A 37 -4.189 10.140 2.477 1.00 0.00 C ATOM 519 C ASP A 37 -3.137 9.111 2.881 1.00 0.00 C ATOM 520 O ASP A 37 -2.099 9.459 3.441 1.00 0.00 O ATOM 521 CB ASP A 37 -4.347 11.187 3.581 1.00 0.00 C ATOM 522 CG ASP A 37 -5.583 12.045 3.392 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.685 11.585 3.756 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.447 13.176 2.882 1.00 0.00 O ATOM 0 H ASP A 37 -5.792 9.595 1.240 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.856 10.634 1.564 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.400 10.686 4.548 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.464 11.826 3.601 1.00 0.00 H new ATOM 529 N GLU A 38 -3.416 7.844 2.593 1.00 0.00 N ATOM 530 CA GLU A 38 -2.495 6.764 2.929 1.00 0.00 C ATOM 531 C GLU A 38 -1.178 6.918 2.172 1.00 0.00 C ATOM 532 O GLU A 38 -0.925 7.949 1.548 1.00 0.00 O ATOM 533 CB GLU A 38 -3.125 5.407 2.608 1.00 0.00 C ATOM 534 CG GLU A 38 -3.156 4.455 3.792 1.00 0.00 C ATOM 535 CD GLU A 38 -4.173 4.861 4.840 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.850 5.892 4.641 1.00 0.00 O ATOM 537 OE2 GLU A 38 -4.294 4.148 5.858 1.00 0.00 O ATOM 0 H GLU A 38 -4.272 7.540 2.128 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.289 6.816 3.998 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.143 5.564 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.570 4.942 1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.385 3.449 3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.167 4.415 4.247 1.00 0.00 H new ATOM 544 N ASP A 39 -0.344 5.886 2.234 1.00 0.00 N ATOM 545 CA ASP A 39 0.947 5.905 1.555 1.00 0.00 C ATOM 546 C ASP A 39 1.197 4.588 0.827 1.00 0.00 C ATOM 547 O ASP A 39 0.952 3.511 1.369 1.00 0.00 O ATOM 548 CB ASP A 39 2.071 6.170 2.558 1.00 0.00 C ATOM 549 CG ASP A 39 1.846 7.437 3.359 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.323 8.415 2.787 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.193 7.450 4.559 1.00 0.00 O ATOM 0 H ASP A 39 -0.538 5.026 2.747 1.00 0.00 H new ATOM 0 HA ASP A 39 0.931 6.709 0.819 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.153 5.323 3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.019 6.244 2.025 1.00 0.00 H new ATOM 556 N VAL A 40 1.687 4.683 -0.405 1.00 0.00 N ATOM 557 CA VAL A 40 1.970 3.499 -1.208 1.00 0.00 C ATOM 558 C VAL A 40 3.212 3.703 -2.068 1.00 0.00 C ATOM 559 O VAL A 40 3.647 4.833 -2.292 1.00 0.00 O ATOM 560 CB VAL A 40 0.782 3.141 -2.119 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.331 2.487 -1.314 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.271 4.379 -2.840 1.00 0.00 C ATOM 0 H VAL A 40 1.896 5.567 -0.869 1.00 0.00 H new ATOM 0 HA VAL A 40 2.144 2.679 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 40 1.124 2.427 -2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.162 2.241 -1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.044 1.576 -0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.674 3.175 -0.541 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.569 4.107 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.055 5.118 -2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.070 4.801 -3.450 1.00 0.00 H new ATOM 572 N CYS A 41 3.780 2.602 -2.548 1.00 0.00 N ATOM 573 CA CYS A 41 4.973 2.658 -3.384 1.00 0.00 C ATOM 574 C CYS A 41 4.604 2.591 -4.864 1.00 0.00 C ATOM 575 O CYS A 41 5.208 3.268 -5.696 1.00 0.00 O ATOM 576 CB CYS A 41 5.923 1.512 -3.032 1.00 0.00 C ATOM 577 SG CYS A 41 5.222 -0.146 -3.306 1.00 0.00 S ATOM 0 H CYS A 41 3.433 1.659 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 41 5.474 3.607 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.832 1.613 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.213 1.604 -1.985 1.00 0.00 H new ATOM 0 HG CYS A 41 6.100 -1.048 -2.981 1.00 0.00 H new ATOM 582 N SER A 42 3.609 1.769 -5.183 1.00 0.00 N ATOM 583 CA SER A 42 3.161 1.610 -6.561 1.00 0.00 C ATOM 584 C SER A 42 1.681 1.953 -6.695 1.00 0.00 C ATOM 585 O SER A 42 1.036 2.360 -5.727 1.00 0.00 O ATOM 586 CB SER A 42 3.410 0.178 -7.038 1.00 0.00 C ATOM 587 OG SER A 42 4.773 -0.019 -7.373 1.00 0.00 O ATOM 0 H SER A 42 3.098 1.203 -4.505 1.00 0.00 H new ATOM 0 HA SER A 42 3.732 2.298 -7.184 1.00 0.00 H new ATOM 0 HB2 SER A 42 3.119 -0.524 -6.257 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.785 -0.033 -7.906 1.00 0.00 H new ATOM 0 HG SER A 42 4.906 -0.942 -7.673 1.00 0.00 H new ATOM 593 N LEU A 43 1.148 1.786 -7.900 1.00 0.00 N ATOM 594 CA LEU A 43 -0.257 2.077 -8.162 1.00 0.00 C ATOM 595 C LEU A 43 -1.147 0.925 -7.705 1.00 0.00 C ATOM 596 O LEU A 43 -2.283 1.136 -7.284 1.00 0.00 O ATOM 597 CB LEU A 43 -0.474 2.344 -9.653 1.00 0.00 C ATOM 598 CG LEU A 43 -0.338 3.799 -10.101 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.562 3.919 -11.601 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.314 4.685 -9.341 1.00 0.00 C ATOM 0 H LEU A 43 1.667 1.451 -8.711 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.529 2.968 -7.596 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.239 1.743 -10.217 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.470 1.993 -9.923 1.00 0.00 H new ATOM 0 HG LEU A 43 0.675 4.135 -9.878 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.461 4.962 -11.902 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.177 3.316 -12.129 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.563 3.565 -11.849 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.203 5.717 -9.673 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.334 4.350 -9.532 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.106 4.623 -8.273 1.00 0.00 H new ATOM 612 N GLU A 44 -0.620 -0.292 -7.791 1.00 0.00 N ATOM 613 CA GLU A 44 -1.367 -1.477 -7.384 1.00 0.00 C ATOM 614 C GLU A 44 -1.654 -1.452 -5.886 1.00 0.00 C ATOM 615 O GLU A 44 -2.720 -1.875 -5.439 1.00 0.00 O ATOM 616 CB GLU A 44 -0.590 -2.745 -7.745 1.00 0.00 C ATOM 617 CG GLU A 44 -1.282 -4.026 -7.311 1.00 0.00 C ATOM 618 CD GLU A 44 -0.649 -5.265 -7.917 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.446 -5.655 -7.462 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.251 -5.843 -8.846 1.00 0.00 O ATOM 0 H GLU A 44 0.320 -0.484 -8.138 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.317 -1.477 -7.918 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.436 -2.772 -8.824 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.397 -2.700 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.251 -4.101 -6.224 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.333 -3.982 -7.598 1.00 0.00 H new ATOM 627 N CYS A 45 -0.693 -0.954 -5.114 1.00 0.00 N ATOM 628 CA CYS A 45 -0.840 -0.874 -3.665 1.00 0.00 C ATOM 629 C CYS A 45 -1.951 0.101 -3.284 1.00 0.00 C ATOM 630 O CYS A 45 -2.686 -0.124 -2.323 1.00 0.00 O ATOM 631 CB CYS A 45 0.478 -0.439 -3.022 1.00 0.00 C ATOM 632 SG CYS A 45 1.861 -1.589 -3.310 1.00 0.00 S ATOM 0 H CYS A 45 0.196 -0.600 -5.468 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.108 -1.864 -3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.751 0.544 -3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.327 -0.330 -1.948 1.00 0.00 H new ATOM 0 HG CYS A 45 2.983 -0.934 -3.282 1.00 0.00 H new ATOM 637 N LYS A 46 -2.066 1.184 -4.045 1.00 0.00 N ATOM 638 CA LYS A 46 -3.087 2.193 -3.790 1.00 0.00 C ATOM 639 C LYS A 46 -4.470 1.557 -3.697 1.00 0.00 C ATOM 640 O LYS A 46 -5.103 1.576 -2.641 1.00 0.00 O ATOM 641 CB LYS A 46 -3.075 3.251 -4.895 1.00 0.00 C ATOM 642 CG LYS A 46 -4.264 4.195 -4.847 1.00 0.00 C ATOM 643 CD LYS A 46 -3.923 5.553 -5.438 1.00 0.00 C ATOM 644 CE LYS A 46 -4.955 5.989 -6.466 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.365 6.886 -7.498 1.00 0.00 N ATOM 0 H LYS A 46 -1.464 1.385 -4.844 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.860 2.669 -2.836 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.157 3.833 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.057 2.752 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.099 3.758 -5.395 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.590 4.318 -3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.867 6.294 -4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.939 5.511 -5.904 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.380 5.109 -6.949 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.774 6.503 -5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.100 7.161 -8.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.982 7.737 -7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.600 6.387 -7.996 1.00 0.00 H new ATOM 659 N ALA A 47 -4.933 0.992 -4.807 1.00 0.00 N ATOM 660 CA ALA A 47 -6.239 0.347 -4.849 1.00 0.00 C ATOM 661 C ALA A 47 -6.299 -0.836 -3.888 1.00 0.00 C ATOM 662 O ALA A 47 -7.355 -1.151 -3.339 1.00 0.00 O ATOM 663 CB ALA A 47 -6.559 -0.106 -6.266 1.00 0.00 C ATOM 0 H ALA A 47 -4.422 0.968 -5.690 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.986 1.076 -4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.537 -0.586 -6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.567 0.758 -6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.802 -0.815 -6.601 1.00 0.00 H new ATOM 669 N LYS A 48 -5.158 -1.488 -3.689 1.00 0.00 N ATOM 670 CA LYS A 48 -5.079 -2.636 -2.793 1.00 0.00 C ATOM 671 C LYS A 48 -5.507 -2.254 -1.380 1.00 0.00 C ATOM 672 O LYS A 48 -6.024 -3.084 -0.632 1.00 0.00 O ATOM 673 CB LYS A 48 -3.655 -3.195 -2.773 1.00 0.00 C ATOM 674 CG LYS A 48 -3.514 -4.527 -3.490 1.00 0.00 C ATOM 675 CD LYS A 48 -2.270 -5.274 -3.039 1.00 0.00 C ATOM 676 CE LYS A 48 -2.604 -6.342 -2.008 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.400 -7.715 -2.546 1.00 0.00 N ATOM 0 H LYS A 48 -4.275 -1.241 -4.136 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.759 -3.403 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.983 -2.471 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.335 -3.313 -1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.396 -5.139 -3.300 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.469 -4.359 -4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.790 -5.737 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.555 -4.569 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.981 -6.202 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.640 -6.227 -1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.638 -8.414 -1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.013 -7.858 -3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.406 -7.833 -2.827 1.00 0.00 H new ATOM 691 N HIS A 49 -5.288 -0.993 -1.021 1.00 0.00 N ATOM 692 CA HIS A 49 -5.654 -0.500 0.303 1.00 0.00 C ATOM 693 C HIS A 49 -7.048 0.118 0.287 1.00 0.00 C ATOM 694 O HIS A 49 -7.863 -0.138 1.174 1.00 0.00 O ATOM 695 CB HIS A 49 -4.632 0.529 0.787 1.00 0.00 C ATOM 696 CG HIS A 49 -5.055 1.255 2.027 1.00 0.00 C ATOM 697 ND1 HIS A 49 -5.025 0.684 3.281 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.519 2.515 2.199 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.454 1.561 4.172 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.759 2.680 3.541 1.00 0.00 N ATOM 0 H HIS A 49 -4.859 -0.294 -1.628 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.660 -1.346 0.990 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.684 0.026 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.455 1.255 -0.007 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.720 -0.267 3.489 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.672 3.253 1.425 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.540 1.391 5.235 1.00 0.00 H new ATOM 708 N LEU A 50 -7.316 0.934 -0.727 1.00 0.00 N ATOM 709 CA LEU A 50 -8.612 1.591 -0.858 1.00 0.00 C ATOM 710 C LEU A 50 -9.747 0.575 -0.784 1.00 0.00 C ATOM 711 O LEU A 50 -10.704 0.751 -0.029 1.00 0.00 O ATOM 712 CB LEU A 50 -8.685 2.359 -2.179 1.00 0.00 C ATOM 713 CG LEU A 50 -7.734 3.547 -2.318 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.002 4.298 -3.614 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.866 4.479 -1.123 1.00 0.00 C ATOM 0 H LEU A 50 -6.653 1.156 -1.470 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.722 2.292 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.485 1.662 -2.993 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.705 2.719 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.713 3.168 -2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.315 5.140 -3.695 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.855 3.627 -4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.028 4.665 -3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.181 5.319 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.889 4.850 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.622 3.936 -0.210 1.00 0.00 H new ATOM 727 N LEU A 51 -9.634 -0.490 -1.571 1.00 0.00 N ATOM 728 CA LEU A 51 -10.649 -1.537 -1.593 1.00 0.00 C ATOM 729 C LEU A 51 -10.589 -2.381 -0.324 1.00 0.00 C ATOM 730 O LEU A 51 -11.510 -3.142 -0.029 1.00 0.00 O ATOM 731 CB LEU A 51 -10.464 -2.429 -2.821 1.00 0.00 C ATOM 732 CG LEU A 51 -9.852 -3.807 -2.564 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.906 -4.658 -3.823 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.419 -3.670 -2.071 1.00 0.00 C ATOM 0 H LEU A 51 -8.849 -0.651 -2.202 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.627 -1.059 -1.643 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.436 -2.568 -3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.834 -1.901 -3.537 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.436 -4.304 -1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.466 -5.635 -3.621 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.943 -4.784 -4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.347 -4.166 -4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.999 -4.660 -1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.823 -3.153 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.407 -3.099 -1.143 1.00 0.00 H new ATOM 746 N GLN A 52 -9.500 -2.238 0.425 1.00 0.00 N ATOM 747 CA GLN A 52 -9.321 -2.987 1.663 1.00 0.00 C ATOM 748 C GLN A 52 -9.759 -2.159 2.867 1.00 0.00 C ATOM 749 O GLN A 52 -9.807 -2.658 3.992 1.00 0.00 O ATOM 750 CB GLN A 52 -7.859 -3.408 1.823 1.00 0.00 C ATOM 751 CG GLN A 52 -7.570 -4.809 1.309 1.00 0.00 C ATOM 752 CD GLN A 52 -7.399 -5.817 2.428 1.00 0.00 C ATOM 753 OE1 GLN A 52 -6.602 -6.750 2.323 1.00 0.00 O ATOM 754 NE2 GLN A 52 -8.148 -5.635 3.509 1.00 0.00 N ATOM 0 H GLN A 52 -8.729 -1.611 0.196 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.945 -3.880 1.612 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.225 -2.697 1.293 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.587 -3.353 2.877 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.384 -5.128 0.659 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.665 -4.790 0.701 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.796 -4.848 3.554 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -8.076 -6.282 4.294 1.00 0.00 H new ATOM 763 N VAL A 53 -10.076 -0.892 2.624 1.00 0.00 N ATOM 764 CA VAL A 53 -10.510 0.005 3.689 1.00 0.00 C ATOM 765 C VAL A 53 -12.010 -0.117 3.933 1.00 0.00 C ATOM 766 O VAL A 53 -12.497 0.158 5.030 1.00 0.00 O ATOM 767 CB VAL A 53 -10.173 1.472 3.360 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.781 2.405 4.395 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.667 1.665 3.275 1.00 0.00 C ATOM 0 H VAL A 53 -10.041 -0.463 1.699 1.00 0.00 H new ATOM 0 HA VAL A 53 -9.972 -0.291 4.590 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.603 1.717 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.532 3.437 4.146 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.864 2.284 4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.383 2.164 5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.446 2.707 3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.212 1.403 4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.262 1.024 2.492 1.00 0.00 H new