USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 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 -159:sc= -0.812 USER MOD Set 1.2: A 25 CYS SG : rot 154:sc= 0.855 USER MOD Set 1.3: A 41 CYS SG : rot -29:sc= 0.495 USER MOD Set 1.4: A 42 SER OG : rot 66:sc= 0.568 USER MOD Set 1.5: A 45 CYS SG : rot -122:sc= 0.53 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 150:sc= -0.0376 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.178 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 HD1:sc= -1.86 K(o=-1.9,f=-5.8!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.695 9.695 8.967 1.00 0.00 N ATOM 238 CA GLY A 18 9.908 10.891 8.732 1.00 0.00 C ATOM 239 C GLY A 18 9.165 10.847 7.411 1.00 0.00 C ATOM 240 O GLY A 18 8.200 11.582 7.210 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.192 11.016 9.544 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.563 11.762 8.748 1.00 0.00 H new ATOM 244 N GLU A 19 9.619 9.983 6.508 1.00 0.00 N ATOM 245 CA GLU A 19 8.992 9.848 5.198 1.00 0.00 C ATOM 246 C GLU A 19 7.881 8.802 5.232 1.00 0.00 C ATOM 247 O GLU A 19 7.825 7.948 6.116 1.00 0.00 O ATOM 248 CB GLU A 19 10.034 9.467 4.145 1.00 0.00 C ATOM 249 CG GLU A 19 10.566 10.654 3.358 1.00 0.00 C ATOM 250 CD GLU A 19 11.697 11.368 4.073 1.00 0.00 C ATOM 251 OE1 GLU A 19 11.472 11.856 5.200 1.00 0.00 O ATOM 252 OE2 GLU A 19 12.806 11.439 3.505 1.00 0.00 O ATOM 0 H GLU A 19 10.418 9.367 6.659 1.00 0.00 H new ATOM 0 HA GLU A 19 8.554 10.810 4.933 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.867 8.964 4.636 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.593 8.751 3.452 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.915 10.312 2.384 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.754 11.358 3.176 1.00 0.00 H new ATOM 259 N PRO A 20 6.975 8.870 4.245 1.00 0.00 N ATOM 260 CA PRO A 20 5.849 7.937 4.138 1.00 0.00 C ATOM 261 C PRO A 20 6.297 6.529 3.763 1.00 0.00 C ATOM 262 O PRO A 20 7.349 6.345 3.149 1.00 0.00 O ATOM 263 CB PRO A 20 4.992 8.541 3.023 1.00 0.00 C ATOM 264 CG PRO A 20 5.947 9.335 2.200 1.00 0.00 C ATOM 265 CD PRO A 20 6.980 9.862 3.157 1.00 0.00 C ATOM 0 HA PRO A 20 5.322 7.824 5.085 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.509 7.764 2.430 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.200 9.171 3.429 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.408 8.715 1.431 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.437 10.151 1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.961 9.938 2.688 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.722 10.857 3.519 1.00 0.00 H new ATOM 273 N ILE A 21 5.493 5.538 4.134 1.00 0.00 N ATOM 274 CA ILE A 21 5.807 4.147 3.834 1.00 0.00 C ATOM 275 C ILE A 21 4.559 3.381 3.408 1.00 0.00 C ATOM 276 O ILE A 21 3.464 3.623 3.917 1.00 0.00 O ATOM 277 CB ILE A 21 6.440 3.439 5.047 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.742 4.134 5.448 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.693 1.972 4.731 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.220 3.768 6.836 1.00 0.00 C ATOM 0 H ILE A 21 4.619 5.673 4.643 1.00 0.00 H new ATOM 0 HA ILE A 21 6.524 4.155 3.013 1.00 0.00 H new ATOM 0 HB ILE A 21 5.746 3.496 5.885 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.518 3.879 4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.600 5.213 5.394 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.140 1.485 5.597 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.749 1.484 4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.371 1.895 3.881 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.148 4.298 7.053 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.462 4.049 7.568 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.395 2.693 6.889 1.00 0.00 H new ATOM 292 N CYS A 22 4.731 2.455 2.470 1.00 0.00 N ATOM 293 CA CYS A 22 3.620 1.652 1.975 1.00 0.00 C ATOM 294 C CYS A 22 2.839 1.033 3.131 1.00 0.00 C ATOM 295 O CYS A 22 3.419 0.603 4.127 1.00 0.00 O ATOM 296 CB CYS A 22 4.134 0.551 1.045 1.00 0.00 C ATOM 297 SG CYS A 22 3.038 0.200 -0.368 1.00 0.00 S ATOM 0 H CYS A 22 5.630 2.243 2.038 1.00 0.00 H new ATOM 0 HA CYS A 22 2.951 2.307 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.115 0.838 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.269 -0.364 1.622 1.00 0.00 H new ATOM 0 HG CYS A 22 3.296 -0.986 -0.833 1.00 0.00 H new ATOM 302 N VAL A 23 1.517 0.991 2.989 1.00 0.00 N ATOM 303 CA VAL A 23 0.656 0.424 4.020 1.00 0.00 C ATOM 304 C VAL A 23 0.359 -1.045 3.740 1.00 0.00 C ATOM 305 O VAL A 23 -0.322 -1.711 4.520 1.00 0.00 O ATOM 306 CB VAL A 23 -0.674 1.194 4.125 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.447 2.571 4.732 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.335 1.306 2.760 1.00 0.00 C ATOM 0 H VAL A 23 1.020 1.343 2.171 1.00 0.00 H new ATOM 0 HA VAL A 23 1.193 0.510 4.965 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.344 0.639 4.782 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.397 3.101 4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.021 2.463 5.730 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.240 3.137 4.103 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.273 1.853 2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.672 1.837 2.077 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.534 0.308 2.369 1.00 0.00 H new ATOM 318 N VAL A 24 0.876 -1.545 2.623 1.00 0.00 N ATOM 319 CA VAL A 24 0.668 -2.937 2.240 1.00 0.00 C ATOM 320 C VAL A 24 1.996 -3.669 2.088 1.00 0.00 C ATOM 321 O VAL A 24 2.072 -4.884 2.271 1.00 0.00 O ATOM 322 CB VAL A 24 -0.120 -3.045 0.921 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.351 -2.152 0.959 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.770 -2.690 -0.261 1.00 0.00 C ATOM 0 H VAL A 24 1.442 -1.007 1.967 1.00 0.00 H new ATOM 0 HA VAL A 24 0.090 -3.402 3.038 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.453 -4.076 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.895 -2.242 0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.997 -2.457 1.782 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.045 -1.116 1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.197 -2.771 -1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.134 -1.669 -0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.617 -3.375 -0.297 1.00 0.00 H new ATOM 334 N CYS A 25 3.042 -2.922 1.752 1.00 0.00 N ATOM 335 CA CYS A 25 4.369 -3.499 1.574 1.00 0.00 C ATOM 336 C CYS A 25 5.208 -3.334 2.839 1.00 0.00 C ATOM 337 O CYS A 25 5.359 -4.270 3.622 1.00 0.00 O ATOM 338 CB CYS A 25 5.079 -2.842 0.389 1.00 0.00 C ATOM 339 SG CYS A 25 4.265 -3.125 -1.216 1.00 0.00 S ATOM 0 H CYS A 25 2.996 -1.915 1.597 1.00 0.00 H new ATOM 0 HA CYS A 25 4.251 -4.564 1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.143 -1.769 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.101 -3.218 0.337 1.00 0.00 H new ATOM 0 HG CYS A 25 4.557 -2.153 -2.028 1.00 0.00 H new ATOM 344 N GLY A 26 5.751 -2.135 3.030 1.00 0.00 N ATOM 345 CA GLY A 26 6.567 -1.869 4.200 1.00 0.00 C ATOM 346 C GLY A 26 7.968 -1.418 3.839 1.00 0.00 C ATOM 347 O GLY A 26 8.951 -1.962 4.343 1.00 0.00 O ATOM 0 H GLY A 26 5.640 -1.344 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.087 -1.102 4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.625 -2.770 4.811 1.00 0.00 H new ATOM 351 N ARG A 27 8.061 -0.424 2.962 1.00 0.00 N ATOM 352 CA ARG A 27 9.353 0.097 2.532 1.00 0.00 C ATOM 353 C ARG A 27 9.323 1.620 2.443 1.00 0.00 C ATOM 354 O ARG A 27 9.889 2.312 3.290 1.00 0.00 O ATOM 355 CB ARG A 27 9.740 -0.496 1.175 1.00 0.00 C ATOM 356 CG ARG A 27 9.889 -2.008 1.191 1.00 0.00 C ATOM 357 CD ARG A 27 8.958 -2.671 0.188 1.00 0.00 C ATOM 358 NE ARG A 27 8.493 -3.975 0.651 1.00 0.00 N ATOM 359 CZ ARG A 27 8.010 -4.913 -0.156 1.00 0.00 C ATOM 360 NH1 ARG A 27 7.929 -4.691 -1.461 1.00 0.00 N ATOM 361 NH2 ARG A 27 7.607 -6.075 0.340 1.00 0.00 N ATOM 0 H ARG A 27 7.257 0.037 2.535 1.00 0.00 H new ATOM 0 HA ARG A 27 10.098 -0.192 3.273 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.984 -0.222 0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.679 -0.050 0.848 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.921 -2.275 0.963 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.676 -2.385 2.191 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.100 -2.024 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.475 -2.788 -0.764 1.00 0.00 H new ATOM 0 HE ARG A 27 8.542 -4.177 1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.238 -3.799 -1.847 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.558 -5.413 -2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.668 -6.250 1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.236 -6.794 -0.282 1.00 0.00 H new ATOM 375 N TYR A 28 8.660 2.135 1.414 1.00 0.00 N ATOM 376 CA TYR A 28 8.559 3.575 1.213 1.00 0.00 C ATOM 377 C TYR A 28 7.273 3.933 0.475 1.00 0.00 C ATOM 378 O TYR A 28 6.787 3.168 -0.356 1.00 0.00 O ATOM 379 CB TYR A 28 9.769 4.089 0.431 1.00 0.00 C ATOM 380 CG TYR A 28 9.674 5.551 0.059 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.524 6.528 1.036 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.733 5.956 -1.268 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.435 7.865 0.701 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.647 7.291 -1.612 1.00 0.00 C ATOM 385 CZ TYR A 28 9.498 8.242 -0.624 1.00 0.00 C ATOM 386 OH TYR A 28 9.410 9.573 -0.963 1.00 0.00 O ATOM 0 H TYR A 28 8.184 1.576 0.706 1.00 0.00 H new ATOM 0 HA TYR A 28 8.539 4.052 2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.669 3.932 1.026 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.881 3.498 -0.478 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.476 6.237 2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.848 5.214 -2.045 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.317 8.611 1.473 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.696 7.589 -2.649 1.00 0.00 H new ATOM 0 HH TYR A 28 9.473 9.667 -1.936 1.00 0.00 H new ATOM 396 N GLY A 29 6.727 5.105 0.785 1.00 0.00 N ATOM 397 CA GLY A 29 5.503 5.547 0.143 1.00 0.00 C ATOM 398 C GLY A 29 5.702 6.798 -0.688 1.00 0.00 C ATOM 399 O GLY A 29 5.227 7.874 -0.326 1.00 0.00 O ATOM 0 H GLY A 29 7.111 5.756 1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.122 4.749 -0.494 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.746 5.737 0.904 1.00 0.00 H new ATOM 403 N GLU A 30 6.409 6.658 -1.806 1.00 0.00 N ATOM 404 CA GLU A 30 6.672 7.788 -2.689 1.00 0.00 C ATOM 405 C GLU A 30 5.371 8.464 -3.111 1.00 0.00 C ATOM 406 O GLU A 30 5.352 9.652 -3.436 1.00 0.00 O ATOM 407 CB GLU A 30 7.445 7.328 -3.926 1.00 0.00 C ATOM 408 CG GLU A 30 8.200 8.447 -4.624 1.00 0.00 C ATOM 409 CD GLU A 30 9.290 7.932 -5.543 1.00 0.00 C ATOM 410 OE1 GLU A 30 8.983 7.091 -6.414 1.00 0.00 O ATOM 411 OE2 GLU A 30 10.450 8.368 -5.390 1.00 0.00 O ATOM 0 H GLU A 30 6.809 5.774 -2.121 1.00 0.00 H new ATOM 0 HA GLU A 30 7.275 8.511 -2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.152 6.551 -3.634 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.748 6.876 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.498 9.049 -5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.642 9.104 -3.875 1.00 0.00 H new ATOM 418 N TYR A 31 4.285 7.699 -3.104 1.00 0.00 N ATOM 419 CA TYR A 31 2.979 8.222 -3.489 1.00 0.00 C ATOM 420 C TYR A 31 2.058 8.331 -2.278 1.00 0.00 C ATOM 421 O TYR A 31 2.214 7.602 -1.297 1.00 0.00 O ATOM 422 CB TYR A 31 2.340 7.325 -4.551 1.00 0.00 C ATOM 423 CG TYR A 31 3.229 7.079 -5.749 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.960 8.112 -6.321 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.338 5.811 -6.308 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.772 7.891 -7.417 1.00 0.00 C ATOM 427 CE2 TYR A 31 4.149 5.581 -7.403 1.00 0.00 C ATOM 428 CZ TYR A 31 4.863 6.624 -7.954 1.00 0.00 C ATOM 429 OH TYR A 31 5.672 6.400 -9.044 1.00 0.00 O ATOM 0 H TYR A 31 4.283 6.715 -2.836 1.00 0.00 H new ATOM 0 HA TYR A 31 3.123 9.219 -3.904 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.081 6.368 -4.098 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.409 7.781 -4.887 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.893 9.105 -5.902 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.780 4.992 -5.879 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.332 8.706 -7.851 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.223 4.590 -7.825 1.00 0.00 H new ATOM 0 HH TYR A 31 5.624 5.455 -9.298 1.00 0.00 H new ATOM 439 N ILE A 32 1.097 9.245 -2.354 1.00 0.00 N ATOM 440 CA ILE A 32 0.149 9.449 -1.266 1.00 0.00 C ATOM 441 C ILE A 32 -1.246 9.755 -1.802 1.00 0.00 C ATOM 442 O ILE A 32 -1.423 10.662 -2.616 1.00 0.00 O ATOM 443 CB ILE A 32 0.593 10.596 -0.339 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.890 10.224 0.383 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.503 10.922 0.664 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.134 10.740 -0.305 1.00 0.00 C ATOM 0 H ILE A 32 0.954 9.856 -3.158 1.00 0.00 H new ATOM 0 HA ILE A 32 0.121 8.521 -0.695 1.00 0.00 H new ATOM 0 HB ILE A 32 0.778 11.482 -0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.857 10.618 1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.953 9.139 0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.174 11.734 1.312 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.405 11.225 0.132 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.717 10.040 1.268 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.015 10.439 0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.191 10.326 -1.312 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.094 11.828 -0.362 1.00 0.00 H new ATOM 458 N CYS A 33 -2.232 8.995 -1.338 1.00 0.00 N ATOM 459 CA CYS A 33 -3.612 9.186 -1.770 1.00 0.00 C ATOM 460 C CYS A 33 -4.179 10.489 -1.218 1.00 0.00 C ATOM 461 O CYS A 33 -3.488 11.234 -0.523 1.00 0.00 O ATOM 462 CB CYS A 33 -4.476 8.008 -1.320 1.00 0.00 C ATOM 463 SG CYS A 33 -5.653 7.436 -2.567 1.00 0.00 S ATOM 0 H CYS A 33 -2.102 8.241 -0.663 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.622 9.240 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.825 7.179 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.025 8.296 -0.423 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.862 6.162 -2.414 1.00 0.00 H new ATOM 469 N ASP A 34 -5.441 10.760 -1.534 1.00 0.00 N ATOM 470 CA ASP A 34 -6.102 11.974 -1.070 1.00 0.00 C ATOM 471 C ASP A 34 -7.203 11.645 -0.067 1.00 0.00 C ATOM 472 O ASP A 34 -7.284 12.247 1.003 1.00 0.00 O ATOM 473 CB ASP A 34 -6.687 12.746 -2.254 1.00 0.00 C ATOM 474 CG ASP A 34 -6.004 14.082 -2.468 1.00 0.00 C ATOM 475 OD1 ASP A 34 -4.939 14.107 -3.120 1.00 0.00 O ATOM 476 OD2 ASP A 34 -6.535 15.104 -1.985 1.00 0.00 O ATOM 0 H ASP A 34 -6.027 10.155 -2.110 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.357 12.596 -0.573 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.593 12.144 -3.158 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.752 12.908 -2.088 1.00 0.00 H new ATOM 481 N LYS A 35 -8.050 10.684 -0.421 1.00 0.00 N ATOM 482 CA LYS A 35 -9.147 10.273 0.447 1.00 0.00 C ATOM 483 C LYS A 35 -8.641 9.952 1.849 1.00 0.00 C ATOM 484 O LYS A 35 -8.837 10.729 2.785 1.00 0.00 O ATOM 485 CB LYS A 35 -9.860 9.053 -0.141 1.00 0.00 C ATOM 486 CG LYS A 35 -11.097 9.402 -0.950 1.00 0.00 C ATOM 487 CD LYS A 35 -11.066 8.757 -2.325 1.00 0.00 C ATOM 488 CE LYS A 35 -12.468 8.537 -2.870 1.00 0.00 C ATOM 489 NZ LYS A 35 -12.482 7.548 -3.984 1.00 0.00 N ATOM 0 H LYS A 35 -7.997 10.175 -1.303 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.853 11.101 0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.163 8.507 -0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.144 8.383 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.988 9.074 -0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.169 10.484 -1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.503 9.389 -3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.543 7.802 -2.268 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.119 8.189 -2.068 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.874 9.486 -3.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.456 7.426 -4.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.881 7.891 -4.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.119 6.635 -3.643 1.00 0.00 H new ATOM 503 N THR A 36 -7.986 8.804 1.989 1.00 0.00 N ATOM 504 CA THR A 36 -7.451 8.381 3.277 1.00 0.00 C ATOM 505 C THR A 36 -6.089 9.012 3.540 1.00 0.00 C ATOM 506 O THR A 36 -5.599 9.005 4.670 1.00 0.00 O ATOM 507 CB THR A 36 -7.317 6.848 3.353 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.184 6.416 2.592 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.574 6.168 2.831 1.00 0.00 C ATOM 0 H THR A 36 -7.813 8.150 1.226 1.00 0.00 H new ATOM 0 HA THR A 36 -8.156 8.715 4.038 1.00 0.00 H new ATOM 0 HB THR A 36 -7.179 6.570 4.398 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.105 5.441 2.647 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.456 5.086 2.895 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.430 6.475 3.432 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.738 6.455 1.792 1.00 0.00 H new ATOM 517 N ASP A 37 -5.482 9.558 2.492 1.00 0.00 N ATOM 518 CA ASP A 37 -4.176 10.196 2.611 1.00 0.00 C ATOM 519 C ASP A 37 -3.112 9.183 3.020 1.00 0.00 C ATOM 520 O ASP A 37 -2.148 9.524 3.705 1.00 0.00 O ATOM 521 CB ASP A 37 -4.232 11.335 3.631 1.00 0.00 C ATOM 522 CG ASP A 37 -5.419 12.252 3.409 1.00 0.00 C ATOM 523 OD1 ASP A 37 -5.285 13.218 2.628 1.00 0.00 O ATOM 524 OD2 ASP A 37 -6.481 12.004 4.016 1.00 0.00 O ATOM 0 H ASP A 37 -5.874 9.572 1.550 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.908 10.604 1.636 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.283 10.917 4.636 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.312 11.916 3.574 1.00 0.00 H new ATOM 529 N GLU A 38 -3.294 7.936 2.596 1.00 0.00 N ATOM 530 CA GLU A 38 -2.350 6.873 2.920 1.00 0.00 C ATOM 531 C GLU A 38 -1.073 7.010 2.096 1.00 0.00 C ATOM 532 O GLU A 38 -0.901 7.977 1.354 1.00 0.00 O ATOM 533 CB GLU A 38 -2.985 5.504 2.674 1.00 0.00 C ATOM 534 CG GLU A 38 -3.246 4.716 3.948 1.00 0.00 C ATOM 535 CD GLU A 38 -4.223 5.412 4.875 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.910 6.528 5.338 1.00 0.00 O ATOM 537 OE2 GLU A 38 -5.302 4.840 5.136 1.00 0.00 O ATOM 0 H GLU A 38 -4.086 7.637 2.027 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.092 6.961 3.975 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.926 5.640 2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.332 4.922 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.636 3.732 3.688 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.304 4.558 4.472 1.00 0.00 H new ATOM 544 N ASP A 39 -0.182 6.034 2.231 1.00 0.00 N ATOM 545 CA ASP A 39 1.079 6.044 1.499 1.00 0.00 C ATOM 546 C ASP A 39 1.311 4.709 0.798 1.00 0.00 C ATOM 547 O ASP A 39 1.109 3.645 1.384 1.00 0.00 O ATOM 548 CB ASP A 39 2.242 6.345 2.447 1.00 0.00 C ATOM 549 CG ASP A 39 2.041 7.634 3.219 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.372 8.545 2.689 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.551 7.730 4.354 1.00 0.00 O ATOM 0 H ASP A 39 -0.310 5.226 2.840 1.00 0.00 H new ATOM 0 HA ASP A 39 1.025 6.827 0.743 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.358 5.519 3.149 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.167 6.409 1.874 1.00 0.00 H new ATOM 556 N VAL A 40 1.734 4.773 -0.461 1.00 0.00 N ATOM 557 CA VAL A 40 1.992 3.570 -1.242 1.00 0.00 C ATOM 558 C VAL A 40 3.216 3.746 -2.134 1.00 0.00 C ATOM 559 O VAL A 40 3.727 4.855 -2.294 1.00 0.00 O ATOM 560 CB VAL A 40 0.782 3.198 -2.119 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.320 2.579 -1.273 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.269 4.422 -2.864 1.00 0.00 C ATOM 0 H VAL A 40 1.905 5.645 -0.961 1.00 0.00 H new ATOM 0 HA VAL A 40 2.176 2.765 -0.530 1.00 0.00 H new ATOM 0 HB VAL A 40 1.101 2.459 -2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.167 2.323 -1.910 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.056 1.678 -0.789 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.640 3.292 -0.514 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.586 4.142 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.035 5.184 -2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.060 4.818 -3.501 1.00 0.00 H new ATOM 572 N CYS A 41 3.683 2.645 -2.713 1.00 0.00 N ATOM 573 CA CYS A 41 4.848 2.676 -3.590 1.00 0.00 C ATOM 574 C CYS A 41 4.448 2.397 -5.036 1.00 0.00 C ATOM 575 O CYS A 41 5.003 2.979 -5.968 1.00 0.00 O ATOM 576 CB CYS A 41 5.886 1.652 -3.129 1.00 0.00 C ATOM 577 SG CYS A 41 5.360 -0.081 -3.326 1.00 0.00 S ATOM 0 H CYS A 41 3.272 1.719 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 41 5.284 3.674 -3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.807 1.807 -3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.118 1.833 -2.079 1.00 0.00 H new ATOM 0 HG CYS A 41 4.066 -0.155 -3.230 1.00 0.00 H new ATOM 582 N SER A 42 3.481 1.503 -5.214 1.00 0.00 N ATOM 583 CA SER A 42 3.008 1.143 -6.546 1.00 0.00 C ATOM 584 C SER A 42 1.510 1.397 -6.678 1.00 0.00 C ATOM 585 O SER A 42 0.758 1.261 -5.712 1.00 0.00 O ATOM 586 CB SER A 42 3.316 -0.326 -6.840 1.00 0.00 C ATOM 587 OG SER A 42 4.679 -0.623 -6.588 1.00 0.00 O ATOM 0 H SER A 42 3.010 1.014 -4.453 1.00 0.00 H new ATOM 0 HA SER A 42 3.530 1.768 -7.271 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.682 -0.964 -6.224 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.078 -0.549 -7.880 1.00 0.00 H new ATOM 0 HG SER A 42 4.863 -0.526 -5.630 1.00 0.00 H new ATOM 593 N LEU A 43 1.082 1.766 -7.880 1.00 0.00 N ATOM 594 CA LEU A 43 -0.327 2.039 -8.141 1.00 0.00 C ATOM 595 C LEU A 43 -1.201 0.876 -7.683 1.00 0.00 C ATOM 596 O LEU A 43 -2.342 1.072 -7.266 1.00 0.00 O ATOM 597 CB LEU A 43 -0.549 2.303 -9.631 1.00 0.00 C ATOM 598 CG LEU A 43 0.124 3.553 -10.199 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.347 3.813 -11.621 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.157 4.759 -9.313 1.00 0.00 C ATOM 0 H LEU A 43 1.691 1.883 -8.690 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.610 2.927 -7.575 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.193 1.437 -10.190 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.621 2.379 -9.810 1.00 0.00 H new ATOM 0 HG LEU A 43 1.201 3.385 -10.220 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.142 4.706 -12.009 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.095 2.959 -12.250 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.427 3.960 -11.625 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.330 5.640 -9.732 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.232 4.929 -9.260 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.230 4.573 -8.311 1.00 0.00 H new ATOM 612 N GLU A 44 -0.656 -0.334 -7.761 1.00 0.00 N ATOM 613 CA GLU A 44 -1.387 -1.528 -7.353 1.00 0.00 C ATOM 614 C GLU A 44 -1.677 -1.503 -5.855 1.00 0.00 C ATOM 615 O GLU A 44 -2.725 -1.968 -5.407 1.00 0.00 O ATOM 616 CB GLU A 44 -0.591 -2.786 -7.709 1.00 0.00 C ATOM 617 CG GLU A 44 -1.276 -4.077 -7.292 1.00 0.00 C ATOM 618 CD GLU A 44 -0.495 -5.310 -7.703 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.731 -5.343 -7.468 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.111 -6.243 -8.261 1.00 0.00 O ATOM 0 H GLU A 44 0.288 -0.513 -8.103 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.336 -1.543 -7.889 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.421 -2.806 -8.785 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.388 -2.733 -7.233 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.410 -4.080 -6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.271 -4.116 -7.736 1.00 0.00 H new ATOM 627 N CYS A 45 -0.741 -0.957 -5.086 1.00 0.00 N ATOM 628 CA CYS A 45 -0.894 -0.871 -3.639 1.00 0.00 C ATOM 629 C CYS A 45 -2.017 0.093 -3.267 1.00 0.00 C ATOM 630 O CYS A 45 -2.742 -0.126 -2.296 1.00 0.00 O ATOM 631 CB CYS A 45 0.417 -0.418 -2.993 1.00 0.00 C ATOM 632 SG CYS A 45 1.846 -1.475 -3.391 1.00 0.00 S ATOM 0 H CYS A 45 0.132 -0.567 -5.441 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.152 -1.862 -3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.633 0.602 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.287 -0.393 -1.911 1.00 0.00 H new ATOM 0 HG CYS A 45 2.369 -1.930 -2.291 1.00 0.00 H new ATOM 637 N LYS A 46 -2.155 1.161 -4.046 1.00 0.00 N ATOM 638 CA LYS A 46 -3.190 2.158 -3.801 1.00 0.00 C ATOM 639 C LYS A 46 -4.566 1.506 -3.719 1.00 0.00 C ATOM 640 O LYS A 46 -5.208 1.520 -2.669 1.00 0.00 O ATOM 641 CB LYS A 46 -3.179 3.216 -4.907 1.00 0.00 C ATOM 642 CG LYS A 46 -4.406 4.112 -4.903 1.00 0.00 C ATOM 643 CD LYS A 46 -4.081 5.504 -5.418 1.00 0.00 C ATOM 644 CE LYS A 46 -5.169 6.023 -6.346 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.729 7.233 -7.094 1.00 0.00 N ATOM 0 H LYS A 46 -1.563 1.358 -4.853 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.978 2.638 -2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.288 3.834 -4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.106 2.718 -5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.185 3.667 -5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.804 4.181 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.963 6.186 -4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.129 5.484 -5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.448 5.241 -7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.060 6.260 -5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.498 7.556 -7.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.487 7.988 -6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.894 7.001 -7.669 1.00 0.00 H new ATOM 659 N ALA A 47 -5.012 0.934 -4.833 1.00 0.00 N ATOM 660 CA ALA A 47 -6.310 0.274 -4.885 1.00 0.00 C ATOM 661 C ALA A 47 -6.361 -0.913 -3.929 1.00 0.00 C ATOM 662 O ALA A 47 -7.422 -1.259 -3.408 1.00 0.00 O ATOM 663 CB ALA A 47 -6.615 -0.177 -6.306 1.00 0.00 C ATOM 0 H ALA A 47 -4.493 0.915 -5.711 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.068 0.992 -4.572 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.588 -0.669 -6.331 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.629 0.689 -6.968 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.847 -0.875 -6.639 1.00 0.00 H new ATOM 669 N LYS A 48 -5.209 -1.535 -3.703 1.00 0.00 N ATOM 670 CA LYS A 48 -5.121 -2.683 -2.809 1.00 0.00 C ATOM 671 C LYS A 48 -5.539 -2.303 -1.392 1.00 0.00 C ATOM 672 O LYS A 48 -6.030 -3.140 -0.633 1.00 0.00 O ATOM 673 CB LYS A 48 -3.696 -3.241 -2.800 1.00 0.00 C ATOM 674 CG LYS A 48 -3.533 -4.506 -3.624 1.00 0.00 C ATOM 675 CD LYS A 48 -2.413 -5.381 -3.086 1.00 0.00 C ATOM 676 CE LYS A 48 -2.896 -6.269 -1.950 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.881 -7.710 -2.327 1.00 0.00 N ATOM 0 H LYS A 48 -4.322 -1.263 -4.127 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.802 -3.450 -3.176 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.014 -2.480 -3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.402 -3.447 -1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.468 -5.067 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.324 -4.242 -4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.016 -6.001 -3.890 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.595 -4.752 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.264 -6.116 -1.075 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.908 -5.978 -1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.217 -8.282 -1.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.504 -7.861 -3.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.911 -7.994 -2.573 1.00 0.00 H new ATOM 691 N HIS A 49 -5.343 -1.036 -1.042 1.00 0.00 N ATOM 692 CA HIS A 49 -5.701 -0.544 0.284 1.00 0.00 C ATOM 693 C HIS A 49 -7.105 0.054 0.280 1.00 0.00 C ATOM 694 O HIS A 49 -7.874 -0.136 1.223 1.00 0.00 O ATOM 695 CB HIS A 49 -4.690 0.501 0.754 1.00 0.00 C ATOM 696 CG HIS A 49 -5.113 1.229 1.993 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.992 0.695 3.258 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.657 2.458 2.155 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.445 1.563 4.145 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.854 2.641 3.502 1.00 0.00 N ATOM 0 H HIS A 49 -4.938 -0.331 -1.658 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.686 -1.388 0.974 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.734 0.012 0.939 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.529 1.224 -0.045 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.892 3.163 1.371 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.476 1.416 5.214 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.252 3.474 3.935 1.00 0.00 H new ATOM 708 N LEU A 50 -7.431 0.777 -0.785 1.00 0.00 N ATOM 709 CA LEU A 50 -8.742 1.405 -0.911 1.00 0.00 C ATOM 710 C LEU A 50 -9.852 0.359 -0.869 1.00 0.00 C ATOM 711 O LEU A 50 -10.771 0.446 -0.052 1.00 0.00 O ATOM 712 CB LEU A 50 -8.825 2.200 -2.215 1.00 0.00 C ATOM 713 CG LEU A 50 -7.897 3.411 -2.323 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.176 4.185 -3.602 1.00 0.00 C ATOM 715 CD2 LEU A 50 -8.053 4.312 -1.107 1.00 0.00 C ATOM 0 H LEU A 50 -6.806 0.943 -1.574 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.875 2.084 -0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.607 1.525 -3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.852 2.542 -2.344 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.868 3.054 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.506 5.043 -3.662 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -8.012 3.537 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.210 4.531 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.385 5.168 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.084 4.661 -1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.802 3.753 -0.205 1.00 0.00 H new ATOM 727 N LEU A 51 -9.761 -0.630 -1.751 1.00 0.00 N ATOM 728 CA LEU A 51 -10.756 -1.694 -1.813 1.00 0.00 C ATOM 729 C LEU A 51 -10.765 -2.507 -0.522 1.00 0.00 C ATOM 730 O LEU A 51 -11.706 -3.254 -0.255 1.00 0.00 O ATOM 731 CB LEU A 51 -10.477 -2.612 -3.005 1.00 0.00 C ATOM 732 CG LEU A 51 -9.808 -3.948 -2.682 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.747 -4.828 -3.920 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.413 -3.723 -2.116 1.00 0.00 C ATOM 0 H LEU A 51 -9.008 -0.717 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.736 -1.234 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.421 -2.814 -3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.846 -2.074 -3.712 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.407 -4.459 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.268 -5.775 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.758 -5.017 -4.282 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.172 -4.324 -4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.952 -4.685 -1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.805 -3.191 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.482 -3.132 -1.203 1.00 0.00 H new ATOM 746 N GLN A 52 -9.712 -2.355 0.274 1.00 0.00 N ATOM 747 CA GLN A 52 -9.600 -3.074 1.538 1.00 0.00 C ATOM 748 C GLN A 52 -10.183 -2.255 2.684 1.00 0.00 C ATOM 749 O GLN A 52 -10.576 -2.802 3.715 1.00 0.00 O ATOM 750 CB GLN A 52 -8.136 -3.411 1.829 1.00 0.00 C ATOM 751 CG GLN A 52 -7.718 -4.785 1.330 1.00 0.00 C ATOM 752 CD GLN A 52 -7.673 -5.819 2.437 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.666 -6.051 3.126 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.517 -6.449 2.613 1.00 0.00 N ATOM 0 H GLN A 52 -8.924 -1.741 0.067 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.169 -4.000 1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.499 -2.656 1.367 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.966 -3.357 2.904 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.414 -5.114 0.559 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.735 -4.715 0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.719 -6.225 2.019 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.428 -7.156 3.342 1.00 0.00 H new ATOM 763 N VAL A 53 -10.236 -0.940 2.498 1.00 0.00 N ATOM 764 CA VAL A 53 -10.772 -0.044 3.516 1.00 0.00 C ATOM 765 C VAL A 53 -12.283 0.105 3.376 1.00 0.00 C ATOM 766 O VAL A 53 -12.975 0.448 4.335 1.00 0.00 O ATOM 767 CB VAL A 53 -10.120 1.349 3.438 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.744 2.289 4.458 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.617 1.245 3.646 1.00 0.00 C ATOM 0 H VAL A 53 -9.914 -0.471 1.651 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.542 -0.490 4.483 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.299 1.760 2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.270 3.268 4.388 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.811 2.387 4.258 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.598 1.887 5.460 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.172 2.238 3.588 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.414 0.814 4.626 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.186 0.608 2.873 1.00 0.00 H new