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 -160:sc= -0.712 USER MOD Set 1.2: A 25 CYS SG : rot 153:sc= 0.755 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.813 USER MOD Set 1.4: A 42 SER OG : rot 66:sc= 0.695 USER MOD Set 1.5: A 45 CYS SG : rot 153:sc= 0.357 USER MOD Single : A 28 TYR OH : rot 41:sc= 0.938 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 138:sc= -0.538 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -160:sc= -0.456 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= -1.52 K(o=-1.5,f=-3.6) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.633 9.735 8.899 1.00 0.00 N ATOM 238 CA GLY A 18 9.849 10.932 8.656 1.00 0.00 C ATOM 239 C GLY A 18 9.125 10.890 7.325 1.00 0.00 C ATOM 240 O GLY A 18 8.145 11.605 7.122 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.121 11.055 9.458 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.504 11.803 8.683 1.00 0.00 H new ATOM 244 N GLU A 19 9.611 10.051 6.415 1.00 0.00 N ATOM 245 CA GLU A 19 9.004 9.922 5.095 1.00 0.00 C ATOM 246 C GLU A 19 7.880 8.890 5.112 1.00 0.00 C ATOM 247 O GLU A 19 7.797 8.039 5.998 1.00 0.00 O ATOM 248 CB GLU A 19 10.059 9.526 4.060 1.00 0.00 C ATOM 249 CG GLU A 19 10.478 10.669 3.150 1.00 0.00 C ATOM 250 CD GLU A 19 11.271 10.196 1.948 1.00 0.00 C ATOM 251 OE1 GLU A 19 12.085 9.262 2.105 1.00 0.00 O ATOM 252 OE2 GLU A 19 11.079 10.759 0.850 1.00 0.00 O ATOM 0 H GLU A 19 10.422 9.451 6.567 1.00 0.00 H new ATOM 0 HA GLU A 19 8.582 10.889 4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.939 9.144 4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.669 8.711 3.450 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.590 11.201 2.808 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.077 11.381 3.719 1.00 0.00 H new ATOM 259 N PRO A 20 6.992 8.966 4.109 1.00 0.00 N ATOM 260 CA PRO A 20 5.857 8.046 3.985 1.00 0.00 C ATOM 261 C PRO A 20 6.294 6.631 3.623 1.00 0.00 C ATOM 262 O PRO A 20 7.311 6.437 2.956 1.00 0.00 O ATOM 263 CB PRO A 20 5.028 8.657 2.853 1.00 0.00 C ATOM 264 CG PRO A 20 6.007 9.436 2.044 1.00 0.00 C ATOM 265 CD PRO A 20 7.029 9.954 3.018 1.00 0.00 C ATOM 0 HA PRO A 20 5.312 7.942 4.923 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.546 7.884 2.254 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.238 9.298 3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.474 8.808 1.285 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.516 10.256 1.520 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.019 10.017 2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.776 10.953 3.372 1.00 0.00 H new ATOM 273 N ILE A 21 5.519 5.646 4.065 1.00 0.00 N ATOM 274 CA ILE A 21 5.826 4.249 3.785 1.00 0.00 C ATOM 275 C ILE A 21 4.574 3.484 3.371 1.00 0.00 C ATOM 276 O ILE A 21 3.480 3.742 3.874 1.00 0.00 O ATOM 277 CB ILE A 21 6.458 3.556 5.007 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.761 4.255 5.400 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.708 2.085 4.710 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.156 4.030 6.843 1.00 0.00 C ATOM 0 H ILE A 21 4.674 5.790 4.618 1.00 0.00 H new ATOM 0 HA ILE A 21 6.542 4.241 2.963 1.00 0.00 H new ATOM 0 HB ILE A 21 5.764 3.625 5.845 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.563 3.901 4.753 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.657 5.325 5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.155 1.608 5.583 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.763 1.596 4.473 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.386 1.995 3.861 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.089 4.554 7.051 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.372 4.410 7.498 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.292 2.963 7.021 1.00 0.00 H new ATOM 292 N CYS A 22 4.742 2.538 2.452 1.00 0.00 N ATOM 293 CA CYS A 22 3.627 1.733 1.971 1.00 0.00 C ATOM 294 C CYS A 22 2.824 1.162 3.137 1.00 0.00 C ATOM 295 O CYS A 22 3.389 0.743 4.147 1.00 0.00 O ATOM 296 CB CYS A 22 4.137 0.595 1.084 1.00 0.00 C ATOM 297 SG CYS A 22 2.995 0.127 -0.256 1.00 0.00 S ATOM 0 H CYS A 22 5.641 2.311 2.026 1.00 0.00 H new ATOM 0 HA CYS A 22 2.973 2.378 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.091 0.889 0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.327 -0.279 1.707 1.00 0.00 H new ATOM 0 HG CYS A 22 3.285 -1.069 -0.676 1.00 0.00 H new ATOM 302 N VAL A 23 1.503 1.150 2.989 1.00 0.00 N ATOM 303 CA VAL A 23 0.623 0.630 4.028 1.00 0.00 C ATOM 304 C VAL A 23 0.304 -0.842 3.792 1.00 0.00 C ATOM 305 O VAL A 23 -0.415 -1.466 4.573 1.00 0.00 O ATOM 306 CB VAL A 23 -0.695 1.424 4.097 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.464 2.789 4.728 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.304 1.566 2.710 1.00 0.00 C ATOM 0 H VAL A 23 1.019 1.494 2.160 1.00 0.00 H new ATOM 0 HA VAL A 23 1.153 0.737 4.974 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.397 0.875 4.724 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.406 3.335 4.768 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.075 2.662 5.738 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.255 3.349 4.130 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.235 2.130 2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.607 2.093 2.059 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.508 0.577 2.299 1.00 0.00 H new ATOM 318 N VAL A 24 0.845 -1.394 2.710 1.00 0.00 N ATOM 319 CA VAL A 24 0.619 -2.794 2.372 1.00 0.00 C ATOM 320 C VAL A 24 1.937 -3.554 2.271 1.00 0.00 C ATOM 321 O VAL A 24 1.997 -4.753 2.541 1.00 0.00 O ATOM 322 CB VAL A 24 -0.144 -2.934 1.041 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.573 -2.435 1.191 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.577 -2.183 -0.068 1.00 0.00 C ATOM 0 H VAL A 24 1.443 -0.893 2.053 1.00 0.00 H new ATOM 0 HA VAL A 24 0.017 -3.220 3.174 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.178 -3.989 0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.097 -2.541 0.241 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.084 -3.020 1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.563 -1.385 1.484 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.024 -2.293 -1.001 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.644 -1.127 0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.580 -2.591 -0.191 1.00 0.00 H new ATOM 334 N CYS A 25 2.993 -2.847 1.881 1.00 0.00 N ATOM 335 CA CYS A 25 4.312 -3.454 1.744 1.00 0.00 C ATOM 336 C CYS A 25 5.132 -3.265 3.017 1.00 0.00 C ATOM 337 O CYS A 25 5.247 -4.176 3.835 1.00 0.00 O ATOM 338 CB CYS A 25 5.053 -2.848 0.551 1.00 0.00 C ATOM 339 SG CYS A 25 4.275 -3.189 -1.060 1.00 0.00 S ATOM 0 H CYS A 25 2.961 -1.853 1.654 1.00 0.00 H new ATOM 0 HA CYS A 25 4.178 -4.522 1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.120 -1.769 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.073 -3.231 0.538 1.00 0.00 H new ATOM 0 HG CYS A 25 4.573 -2.239 -1.896 1.00 0.00 H new ATOM 344 N GLY A 26 5.701 -2.073 3.176 1.00 0.00 N ATOM 345 CA GLY A 26 6.503 -1.786 4.351 1.00 0.00 C ATOM 346 C GLY A 26 7.903 -1.326 3.998 1.00 0.00 C ATOM 347 O GLY A 26 8.884 -1.805 4.569 1.00 0.00 O ATOM 0 H GLY A 26 5.621 -1.302 2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.010 -1.016 4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.563 -2.679 4.973 1.00 0.00 H new ATOM 351 N ARG A 27 7.999 -0.395 3.054 1.00 0.00 N ATOM 352 CA ARG A 27 9.290 0.128 2.624 1.00 0.00 C ATOM 353 C ARG A 27 9.247 1.648 2.499 1.00 0.00 C ATOM 354 O ARG A 27 9.829 2.365 3.314 1.00 0.00 O ATOM 355 CB ARG A 27 9.695 -0.493 1.286 1.00 0.00 C ATOM 356 CG ARG A 27 9.772 -2.011 1.318 1.00 0.00 C ATOM 357 CD ARG A 27 11.177 -2.491 1.647 1.00 0.00 C ATOM 358 NE ARG A 27 11.596 -3.590 0.782 1.00 0.00 N ATOM 359 CZ ARG A 27 12.857 -3.992 0.663 1.00 0.00 C ATOM 360 NH1 ARG A 27 13.816 -3.388 1.350 1.00 0.00 N ATOM 361 NH2 ARG A 27 13.159 -5.001 -0.144 1.00 0.00 N ATOM 0 H ARG A 27 7.198 0.013 2.572 1.00 0.00 H new ATOM 0 HA ARG A 27 10.031 -0.136 3.379 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.978 -0.190 0.523 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.665 -0.095 0.989 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.072 -2.396 2.059 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.466 -2.412 0.352 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.877 -1.662 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.216 -2.814 2.687 1.00 0.00 H new ATOM 0 HE ARG A 27 10.882 -4.076 0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.587 -2.613 1.972 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.783 -3.699 1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.423 -5.468 -0.673 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.127 -5.309 -0.235 1.00 0.00 H new ATOM 375 N TYR A 28 8.554 2.133 1.475 1.00 0.00 N ATOM 376 CA TYR A 28 8.437 3.567 1.241 1.00 0.00 C ATOM 377 C TYR A 28 7.178 3.889 0.442 1.00 0.00 C ATOM 378 O TYR A 28 6.722 3.085 -0.370 1.00 0.00 O ATOM 379 CB TYR A 28 9.671 4.087 0.501 1.00 0.00 C ATOM 380 CG TYR A 28 9.571 5.543 0.105 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.513 6.543 1.069 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.535 5.919 -1.232 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.421 7.874 0.712 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.445 7.248 -1.598 1.00 0.00 C ATOM 385 CZ TYR A 28 9.388 8.222 -0.623 1.00 0.00 C ATOM 386 OH TYR A 28 9.297 9.547 -0.982 1.00 0.00 O ATOM 0 H TYR A 28 8.064 1.553 0.793 1.00 0.00 H new ATOM 0 HA TYR A 28 8.367 4.062 2.210 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.548 3.951 1.134 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.828 3.486 -0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.540 6.275 2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.578 5.159 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.375 8.638 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.419 7.523 -2.642 1.00 0.00 H new ATOM 0 HH TYR A 28 9.869 10.085 -0.396 1.00 0.00 H new ATOM 396 N GLY A 29 6.620 5.072 0.680 1.00 0.00 N ATOM 397 CA GLY A 29 5.419 5.481 -0.025 1.00 0.00 C ATOM 398 C GLY A 29 5.610 6.773 -0.795 1.00 0.00 C ATOM 399 O GLY A 29 5.184 7.837 -0.347 1.00 0.00 O ATOM 0 H GLY A 29 6.978 5.754 1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.120 4.692 -0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.606 5.605 0.690 1.00 0.00 H new ATOM 403 N GLU A 30 6.252 6.679 -1.955 1.00 0.00 N ATOM 404 CA GLU A 30 6.500 7.851 -2.786 1.00 0.00 C ATOM 405 C GLU A 30 5.191 8.546 -3.152 1.00 0.00 C ATOM 406 O GLU A 30 5.174 9.736 -3.467 1.00 0.00 O ATOM 407 CB GLU A 30 7.251 7.452 -4.058 1.00 0.00 C ATOM 408 CG GLU A 30 8.086 8.575 -4.650 1.00 0.00 C ATOM 409 CD GLU A 30 9.283 8.065 -5.427 1.00 0.00 C ATOM 410 OE1 GLU A 30 9.284 6.873 -5.799 1.00 0.00 O ATOM 411 OE2 GLU A 30 10.220 8.857 -5.664 1.00 0.00 O ATOM 0 H GLU A 30 6.609 5.805 -2.340 1.00 0.00 H new ATOM 0 HA GLU A 30 7.113 8.547 -2.214 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.901 6.606 -3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.531 7.114 -4.804 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.461 9.179 -5.308 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.430 9.229 -3.848 1.00 0.00 H new ATOM 418 N TYR A 31 4.097 7.794 -3.107 1.00 0.00 N ATOM 419 CA TYR A 31 2.784 8.335 -3.437 1.00 0.00 C ATOM 420 C TYR A 31 1.881 8.359 -2.207 1.00 0.00 C ATOM 421 O TYR A 31 1.988 7.505 -1.327 1.00 0.00 O ATOM 422 CB TYR A 31 2.132 7.508 -4.546 1.00 0.00 C ATOM 423 CG TYR A 31 3.059 7.207 -5.702 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.756 8.225 -6.341 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.237 5.906 -6.156 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.603 7.956 -7.398 1.00 0.00 C ATOM 427 CE2 TYR A 31 4.083 5.628 -7.211 1.00 0.00 C ATOM 428 CZ TYR A 31 4.764 6.656 -7.829 1.00 0.00 C ATOM 429 OH TYR A 31 5.607 6.382 -8.882 1.00 0.00 O ATOM 0 H TYR A 31 4.093 6.808 -2.845 1.00 0.00 H new ATOM 0 HA TYR A 31 2.918 9.358 -3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.774 6.569 -4.124 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.259 8.043 -4.921 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.633 9.244 -6.005 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.705 5.099 -5.675 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.136 8.759 -7.884 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.211 4.611 -7.551 1.00 0.00 H new ATOM 0 HH TYR A 31 5.607 5.418 -9.058 1.00 0.00 H new ATOM 439 N ILE A 32 0.991 9.345 -2.154 1.00 0.00 N ATOM 440 CA ILE A 32 0.068 9.480 -1.035 1.00 0.00 C ATOM 441 C ILE A 32 -1.354 9.735 -1.523 1.00 0.00 C ATOM 442 O ILE A 32 -1.591 10.624 -2.341 1.00 0.00 O ATOM 443 CB ILE A 32 0.488 10.625 -0.094 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.813 10.289 0.594 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.599 10.890 0.937 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.021 10.872 -0.104 1.00 0.00 C ATOM 0 H ILE A 32 0.890 10.061 -2.873 1.00 0.00 H new ATOM 0 HA ILE A 32 0.098 8.539 -0.486 1.00 0.00 H new ATOM 0 HB ILE A 32 0.627 11.529 -0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.784 10.656 1.620 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.921 9.206 0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.287 11.702 1.594 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.522 11.169 0.429 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.768 9.989 1.527 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.924 10.594 0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.075 10.485 -1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.935 11.958 -0.133 1.00 0.00 H new ATOM 458 N CYS A 33 -2.297 8.950 -1.014 1.00 0.00 N ATOM 459 CA CYS A 33 -3.698 9.090 -1.397 1.00 0.00 C ATOM 460 C CYS A 33 -4.298 10.363 -0.808 1.00 0.00 C ATOM 461 O CYS A 33 -3.599 11.154 -0.174 1.00 0.00 O ATOM 462 CB CYS A 33 -4.499 7.872 -0.934 1.00 0.00 C ATOM 463 SG CYS A 33 -5.526 7.131 -2.224 1.00 0.00 S ATOM 0 H CYS A 33 -2.117 8.210 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.747 9.156 -2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.808 7.118 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.137 8.165 -0.100 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.440 5.836 -2.156 1.00 0.00 H new ATOM 469 N ASP A 34 -5.595 10.553 -1.023 1.00 0.00 N ATOM 470 CA ASP A 34 -6.289 11.730 -0.514 1.00 0.00 C ATOM 471 C ASP A 34 -7.254 11.350 0.605 1.00 0.00 C ATOM 472 O ASP A 34 -7.138 11.834 1.731 1.00 0.00 O ATOM 473 CB ASP A 34 -7.047 12.430 -1.643 1.00 0.00 C ATOM 474 CG ASP A 34 -6.339 13.679 -2.129 1.00 0.00 C ATOM 475 OD1 ASP A 34 -5.473 13.561 -3.020 1.00 0.00 O ATOM 476 OD2 ASP A 34 -6.651 14.775 -1.617 1.00 0.00 O ATOM 0 H ASP A 34 -6.187 9.907 -1.546 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.543 12.414 -0.109 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.171 11.739 -2.477 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.046 12.694 -1.297 1.00 0.00 H new ATOM 481 N LYS A 35 -8.208 10.481 0.287 1.00 0.00 N ATOM 482 CA LYS A 35 -9.194 10.035 1.264 1.00 0.00 C ATOM 483 C LYS A 35 -8.514 9.535 2.534 1.00 0.00 C ATOM 484 O LYS A 35 -8.573 10.184 3.579 1.00 0.00 O ATOM 485 CB LYS A 35 -10.066 8.927 0.669 1.00 0.00 C ATOM 486 CG LYS A 35 -11.256 9.446 -0.119 1.00 0.00 C ATOM 487 CD LYS A 35 -11.066 9.243 -1.613 1.00 0.00 C ATOM 488 CE LYS A 35 -11.897 10.229 -2.419 1.00 0.00 C ATOM 489 NZ LYS A 35 -11.235 10.594 -3.702 1.00 0.00 N ATOM 0 H LYS A 35 -8.319 10.072 -0.641 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.824 10.886 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.453 8.304 0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.426 8.287 1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.161 8.933 0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.398 10.506 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.012 9.361 -1.866 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.346 8.224 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.875 9.795 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.066 11.129 -1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.833 11.268 -4.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.312 11.031 -3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.097 9.739 -4.277 1.00 0.00 H new ATOM 503 N THR A 36 -7.866 8.378 2.438 1.00 0.00 N ATOM 504 CA THR A 36 -7.175 7.792 3.579 1.00 0.00 C ATOM 505 C THR A 36 -5.867 8.521 3.863 1.00 0.00 C ATOM 506 O THR A 36 -5.332 8.448 4.969 1.00 0.00 O ATOM 507 CB THR A 36 -6.877 6.298 3.348 1.00 0.00 C ATOM 508 OG1 THR A 36 -5.825 6.151 2.388 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.119 5.567 2.862 1.00 0.00 C ATOM 0 H THR A 36 -7.806 7.828 1.581 1.00 0.00 H new ATOM 0 HA THR A 36 -7.839 7.894 4.438 1.00 0.00 H new ATOM 0 HB THR A 36 -6.566 5.862 4.297 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.851 5.247 2.010 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.884 4.514 2.706 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.909 5.656 3.608 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.456 6.007 1.923 1.00 0.00 H new ATOM 517 N ASP A 37 -5.357 9.225 2.858 1.00 0.00 N ATOM 518 CA ASP A 37 -4.111 9.970 3.000 1.00 0.00 C ATOM 519 C ASP A 37 -2.942 9.027 3.271 1.00 0.00 C ATOM 520 O ASP A 37 -1.875 9.457 3.708 1.00 0.00 O ATOM 521 CB ASP A 37 -4.230 10.992 4.131 1.00 0.00 C ATOM 522 CG ASP A 37 -5.485 11.835 4.020 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.524 11.429 4.580 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.429 12.901 3.370 1.00 0.00 O ATOM 0 H ASP A 37 -5.787 9.295 1.936 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.921 10.495 2.064 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.229 10.471 5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.356 11.644 4.121 1.00 0.00 H new ATOM 529 N GLU A 38 -3.153 7.741 3.010 1.00 0.00 N ATOM 530 CA GLU A 38 -2.117 6.738 3.228 1.00 0.00 C ATOM 531 C GLU A 38 -0.979 6.905 2.224 1.00 0.00 C ATOM 532 O GLU A 38 -0.973 7.843 1.426 1.00 0.00 O ATOM 533 CB GLU A 38 -2.707 5.331 3.117 1.00 0.00 C ATOM 534 CG GLU A 38 -3.607 4.955 4.282 1.00 0.00 C ATOM 535 CD GLU A 38 -3.010 5.331 5.625 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.120 6.513 6.012 1.00 0.00 O ATOM 537 OE2 GLU A 38 -2.434 4.443 6.288 1.00 0.00 O ATOM 0 H GLU A 38 -4.031 7.369 2.648 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.717 6.878 4.232 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.276 5.257 2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.893 4.609 3.050 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.571 5.450 4.166 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.795 3.882 4.260 1.00 0.00 H new ATOM 544 N ASP A 39 -0.018 5.990 2.272 1.00 0.00 N ATOM 545 CA ASP A 39 1.126 6.034 1.367 1.00 0.00 C ATOM 546 C ASP A 39 1.325 4.688 0.677 1.00 0.00 C ATOM 547 O ASP A 39 1.068 3.635 1.261 1.00 0.00 O ATOM 548 CB ASP A 39 2.393 6.422 2.131 1.00 0.00 C ATOM 549 CG ASP A 39 2.151 7.546 3.120 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.367 8.463 2.797 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.745 7.507 4.218 1.00 0.00 O ATOM 0 H ASP A 39 -0.007 5.209 2.927 1.00 0.00 H new ATOM 0 HA ASP A 39 0.926 6.787 0.604 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.775 5.550 2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.163 6.725 1.422 1.00 0.00 H new ATOM 556 N VAL A 40 1.783 4.730 -0.570 1.00 0.00 N ATOM 557 CA VAL A 40 2.017 3.515 -1.340 1.00 0.00 C ATOM 558 C VAL A 40 3.238 3.661 -2.242 1.00 0.00 C ATOM 559 O VAL A 40 3.699 4.773 -2.505 1.00 0.00 O ATOM 560 CB VAL A 40 0.794 3.154 -2.204 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.315 2.570 -1.343 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.302 4.375 -2.966 1.00 0.00 C ATOM 0 H VAL A 40 1.999 5.593 -1.069 1.00 0.00 H new ATOM 0 HA VAL A 40 2.194 2.715 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 40 1.094 2.398 -2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.170 2.321 -1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.046 1.669 -0.847 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.616 3.301 -0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.562 4.102 -3.571 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.019 5.155 -2.259 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.097 4.744 -3.614 1.00 0.00 H new ATOM 572 N CYS A 41 3.757 2.533 -2.714 1.00 0.00 N ATOM 573 CA CYS A 41 4.924 2.534 -3.587 1.00 0.00 C ATOM 574 C CYS A 41 4.521 2.274 -5.035 1.00 0.00 C ATOM 575 O CYS A 41 5.086 2.854 -5.962 1.00 0.00 O ATOM 576 CB CYS A 41 5.931 1.478 -3.129 1.00 0.00 C ATOM 577 SG CYS A 41 5.337 -0.237 -3.295 1.00 0.00 S ATOM 0 H CYS A 41 3.387 1.605 -2.506 1.00 0.00 H new ATOM 0 HA CYS A 41 5.388 3.518 -3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.848 1.591 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.187 1.663 -2.086 1.00 0.00 H new ATOM 0 HG CYS A 41 6.258 -1.057 -2.884 1.00 0.00 H new ATOM 582 N SER A 42 3.539 1.397 -5.222 1.00 0.00 N ATOM 583 CA SER A 42 3.061 1.057 -6.557 1.00 0.00 C ATOM 584 C SER A 42 1.568 1.339 -6.688 1.00 0.00 C ATOM 585 O SER A 42 0.832 1.322 -5.700 1.00 0.00 O ATOM 586 CB SER A 42 3.343 -0.416 -6.862 1.00 0.00 C ATOM 587 OG SER A 42 4.666 -0.768 -6.497 1.00 0.00 O ATOM 0 H SER A 42 3.059 0.909 -4.466 1.00 0.00 H new ATOM 0 HA SER A 42 3.594 1.678 -7.277 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.634 -1.044 -6.323 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.193 -0.606 -7.925 1.00 0.00 H new ATOM 0 HG SER A 42 4.764 -0.708 -5.524 1.00 0.00 H new ATOM 593 N LEU A 43 1.127 1.598 -7.914 1.00 0.00 N ATOM 594 CA LEU A 43 -0.280 1.884 -8.176 1.00 0.00 C ATOM 595 C LEU A 43 -1.168 0.746 -7.683 1.00 0.00 C ATOM 596 O LEU A 43 -2.294 0.973 -7.241 1.00 0.00 O ATOM 597 CB LEU A 43 -0.504 2.109 -9.673 1.00 0.00 C ATOM 598 CG LEU A 43 0.190 3.329 -10.279 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.282 3.558 -11.706 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.063 4.565 -9.427 1.00 0.00 C ATOM 0 H LEU A 43 1.722 1.616 -8.742 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.549 2.791 -7.634 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.167 1.221 -10.208 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.576 2.200 -9.850 1.00 0.00 H new ATOM 0 HG LEU A 43 1.263 3.139 -10.299 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.223 4.431 -12.121 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.049 2.682 -12.311 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.359 3.726 -11.710 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.439 5.424 -9.874 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.135 4.758 -9.374 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.326 4.400 -8.422 1.00 0.00 H new ATOM 612 N GLU A 44 -0.652 -0.477 -7.761 1.00 0.00 N ATOM 613 CA GLU A 44 -1.399 -1.649 -7.320 1.00 0.00 C ATOM 614 C GLU A 44 -1.673 -1.588 -5.820 1.00 0.00 C ATOM 615 O GLU A 44 -2.708 -2.057 -5.347 1.00 0.00 O ATOM 616 CB GLU A 44 -0.630 -2.928 -7.658 1.00 0.00 C ATOM 617 CG GLU A 44 -1.297 -4.193 -7.145 1.00 0.00 C ATOM 618 CD GLU A 44 -0.654 -5.454 -7.690 1.00 0.00 C ATOM 619 OE1 GLU A 44 -0.960 -5.825 -8.842 1.00 0.00 O ATOM 620 OE2 GLU A 44 0.155 -6.068 -6.963 1.00 0.00 O ATOM 0 H GLU A 44 0.279 -0.681 -8.125 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.354 -1.658 -7.845 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.518 -2.999 -8.740 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.373 -2.860 -7.238 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.251 -4.208 -6.056 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.352 -4.180 -7.419 1.00 0.00 H new ATOM 627 N CYS A 45 -0.736 -1.008 -5.077 1.00 0.00 N ATOM 628 CA CYS A 45 -0.873 -0.886 -3.631 1.00 0.00 C ATOM 629 C CYS A 45 -1.982 0.098 -3.271 1.00 0.00 C ATOM 630 O CYS A 45 -2.694 -0.085 -2.283 1.00 0.00 O ATOM 631 CB CYS A 45 0.449 -0.432 -3.009 1.00 0.00 C ATOM 632 SG CYS A 45 1.825 -1.601 -3.251 1.00 0.00 S ATOM 0 H CYS A 45 0.127 -0.615 -5.453 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.137 -1.865 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.726 0.532 -3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.301 -0.278 -1.940 1.00 0.00 H new ATOM 0 HG CYS A 45 2.952 -0.953 -3.239 1.00 0.00 H new ATOM 637 N LYS A 46 -2.123 1.143 -4.079 1.00 0.00 N ATOM 638 CA LYS A 46 -3.145 2.157 -3.849 1.00 0.00 C ATOM 639 C LYS A 46 -4.529 1.522 -3.754 1.00 0.00 C ATOM 640 O LYS A 46 -5.164 1.551 -2.700 1.00 0.00 O ATOM 641 CB LYS A 46 -3.125 3.196 -4.972 1.00 0.00 C ATOM 642 CG LYS A 46 -4.339 4.109 -4.978 1.00 0.00 C ATOM 643 CD LYS A 46 -4.000 5.484 -5.529 1.00 0.00 C ATOM 644 CE LYS A 46 -5.112 6.017 -6.420 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.760 7.335 -7.017 1.00 0.00 N ATOM 0 H LYS A 46 -1.541 1.310 -4.900 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.925 2.651 -2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.225 3.803 -4.878 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.063 2.681 -5.931 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.130 3.660 -5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.726 4.208 -3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.830 6.176 -4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.071 5.431 -6.097 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.315 5.300 -7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.028 6.115 -5.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.543 7.664 -7.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.591 8.026 -6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.900 7.236 -7.593 1.00 0.00 H new ATOM 659 N ALA A 47 -4.989 0.949 -4.861 1.00 0.00 N ATOM 660 CA ALA A 47 -6.296 0.305 -4.901 1.00 0.00 C ATOM 661 C ALA A 47 -6.359 -0.870 -3.931 1.00 0.00 C ATOM 662 O ALA A 47 -7.421 -1.193 -3.398 1.00 0.00 O ATOM 663 CB ALA A 47 -6.613 -0.159 -6.315 1.00 0.00 C ATOM 0 H ALA A 47 -4.476 0.918 -5.742 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.043 1.037 -4.594 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.592 -0.638 -6.330 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.619 0.699 -6.987 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.856 -0.871 -6.643 1.00 0.00 H new ATOM 669 N LYS A 48 -5.215 -1.507 -3.705 1.00 0.00 N ATOM 670 CA LYS A 48 -5.138 -2.646 -2.798 1.00 0.00 C ATOM 671 C LYS A 48 -5.554 -2.246 -1.386 1.00 0.00 C ATOM 672 O LYS A 48 -6.071 -3.065 -0.625 1.00 0.00 O ATOM 673 CB LYS A 48 -3.718 -3.216 -2.781 1.00 0.00 C ATOM 674 CG LYS A 48 -3.539 -4.430 -3.677 1.00 0.00 C ATOM 675 CD LYS A 48 -2.239 -5.156 -3.378 1.00 0.00 C ATOM 676 CE LYS A 48 -2.283 -5.843 -2.022 1.00 0.00 C ATOM 677 NZ LYS A 48 -1.623 -7.177 -2.054 1.00 0.00 N ATOM 0 H LYS A 48 -4.327 -1.253 -4.138 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.826 -3.412 -3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.020 -2.439 -3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.457 -3.488 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.378 -5.112 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.551 -4.118 -4.721 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.047 -5.895 -4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.411 -4.447 -3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.793 -5.213 -1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.320 -5.958 -1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.674 -7.612 -1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.106 -7.787 -2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.627 -7.065 -2.330 1.00 0.00 H new ATOM 691 N HIS A 49 -5.326 -0.983 -1.043 1.00 0.00 N ATOM 692 CA HIS A 49 -5.679 -0.474 0.278 1.00 0.00 C ATOM 693 C HIS A 49 -7.065 0.164 0.262 1.00 0.00 C ATOM 694 O HIS A 49 -7.832 0.031 1.216 1.00 0.00 O ATOM 695 CB HIS A 49 -4.641 0.545 0.749 1.00 0.00 C ATOM 696 CG HIS A 49 -5.047 1.284 1.988 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.828 0.798 3.260 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.659 2.481 2.144 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.290 1.663 4.145 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.799 2.693 3.494 1.00 0.00 N ATOM 0 H HIS A 49 -4.899 -0.293 -1.661 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.693 -1.314 0.972 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.698 0.031 0.935 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.461 1.264 -0.050 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.978 3.145 1.355 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.257 1.547 5.218 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.227 3.513 3.924 1.00 0.00 H new ATOM 708 N LEU A 50 -7.379 0.857 -0.827 1.00 0.00 N ATOM 709 CA LEU A 50 -8.673 1.516 -0.967 1.00 0.00 C ATOM 710 C LEU A 50 -9.810 0.501 -0.915 1.00 0.00 C ATOM 711 O LEU A 50 -10.729 0.624 -0.103 1.00 0.00 O ATOM 712 CB LEU A 50 -8.730 2.296 -2.282 1.00 0.00 C ATOM 713 CG LEU A 50 -7.797 3.502 -2.389 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.035 4.248 -3.693 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.989 4.431 -1.199 1.00 0.00 C ATOM 0 H LEU A 50 -6.756 0.977 -1.625 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.792 2.209 -0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.500 1.611 -3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.753 2.639 -2.433 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.768 3.143 -2.383 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.362 5.103 -3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.847 3.580 -4.534 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.067 4.596 -3.730 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.317 5.284 -1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.020 4.782 -1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.767 3.893 -0.278 1.00 0.00 H new ATOM 727 N LEU A 51 -9.741 -0.502 -1.783 1.00 0.00 N ATOM 728 CA LEU A 51 -10.764 -1.541 -1.834 1.00 0.00 C ATOM 729 C LEU A 51 -10.802 -2.333 -0.531 1.00 0.00 C ATOM 730 O LEU A 51 -11.764 -3.049 -0.257 1.00 0.00 O ATOM 731 CB LEU A 51 -10.503 -2.484 -3.009 1.00 0.00 C ATOM 732 CG LEU A 51 -9.868 -3.831 -2.661 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.824 -4.733 -3.885 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.470 -3.631 -2.094 1.00 0.00 C ATOM 0 H LEU A 51 -8.988 -0.618 -2.461 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.731 -1.057 -1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.450 -2.671 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.856 -1.973 -3.722 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.482 -4.314 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.369 -5.687 -3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.838 -4.904 -4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.234 -4.256 -4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.033 -4.600 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.847 -3.126 -2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.527 -3.023 -1.191 1.00 0.00 H new ATOM 746 N GLN A 52 -9.749 -2.197 0.269 1.00 0.00 N ATOM 747 CA GLN A 52 -9.663 -2.898 1.544 1.00 0.00 C ATOM 748 C GLN A 52 -10.260 -2.059 2.669 1.00 0.00 C ATOM 749 O GLN A 52 -10.712 -2.591 3.683 1.00 0.00 O ATOM 750 CB GLN A 52 -8.207 -3.241 1.865 1.00 0.00 C ATOM 751 CG GLN A 52 -7.784 -4.616 1.376 1.00 0.00 C ATOM 752 CD GLN A 52 -7.796 -5.657 2.478 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.772 -6.389 2.645 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.709 -5.729 3.237 1.00 0.00 N ATOM 0 H GLN A 52 -8.944 -1.608 0.056 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.236 -3.821 1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.558 -2.489 1.416 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.059 -3.187 2.944 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.451 -4.933 0.574 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.782 -4.554 0.951 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.923 -5.103 3.063 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.660 -6.411 3.994 1.00 0.00 H new ATOM 763 N VAL A 53 -10.258 -0.742 2.483 1.00 0.00 N ATOM 764 CA VAL A 53 -10.799 0.171 3.482 1.00 0.00 C ATOM 765 C VAL A 53 -12.318 0.263 3.377 1.00 0.00 C ATOM 766 O VAL A 53 -13.000 0.590 4.348 1.00 0.00 O ATOM 767 CB VAL A 53 -10.200 1.583 3.335 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.843 2.541 4.326 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.691 1.542 3.523 1.00 0.00 C ATOM 0 H VAL A 53 -9.888 -0.285 1.650 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.528 -0.231 4.458 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.409 1.945 2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.408 3.533 4.208 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.916 2.591 4.140 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.667 2.186 5.342 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.284 2.547 3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.458 1.160 4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.248 0.889 2.771 1.00 0.00 H new