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= -0.821 USER MOD Set 1.2: A 25 CYS SG : rot 152:sc= 0.685 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.474 USER MOD Set 1.4: A 42 SER OG : rot 67:sc= 0.162 USER MOD Set 1.5: A 45 CYS SG : rot 151:sc= 0.598 USER MOD Single : A 28 TYR OH : rot 165:sc=-0.00122 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -140:sc=0.000248 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -170:sc= -0.575 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= -1.86 K(o=-1.9,f=-5.3) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.344 9.306 9.387 1.00 0.00 N ATOM 238 CA GLY A 18 9.640 10.561 9.196 1.00 0.00 C ATOM 239 C GLY A 18 8.941 10.635 7.853 1.00 0.00 C ATOM 240 O GLY A 18 8.031 11.441 7.664 1.00 0.00 O ATOM 0 HA2 GLY A 18 8.906 10.687 9.992 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.346 11.387 9.280 1.00 0.00 H new ATOM 244 N GLU A 19 9.370 9.793 6.917 1.00 0.00 N ATOM 245 CA GLU A 19 8.780 9.770 5.584 1.00 0.00 C ATOM 246 C GLU A 19 7.671 8.725 5.498 1.00 0.00 C ATOM 247 O GLU A 19 7.581 7.810 6.317 1.00 0.00 O ATOM 248 CB GLU A 19 9.853 9.478 4.532 1.00 0.00 C ATOM 249 CG GLU A 19 10.518 10.727 3.979 1.00 0.00 C ATOM 250 CD GLU A 19 10.996 11.665 5.071 1.00 0.00 C ATOM 251 OE1 GLU A 19 10.146 12.335 5.693 1.00 0.00 O ATOM 252 OE2 GLU A 19 12.222 11.729 5.302 1.00 0.00 O ATOM 0 H GLU A 19 10.123 9.119 7.057 1.00 0.00 H new ATOM 0 HA GLU A 19 8.347 10.751 5.389 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.615 8.835 4.972 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.402 8.922 3.710 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.365 10.438 3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.814 11.254 3.335 1.00 0.00 H new ATOM 259 N PRO A 20 6.806 8.863 4.483 1.00 0.00 N ATOM 260 CA PRO A 20 5.687 7.941 4.265 1.00 0.00 C ATOM 261 C PRO A 20 6.152 6.562 3.809 1.00 0.00 C ATOM 262 O PRO A 20 7.111 6.442 3.046 1.00 0.00 O ATOM 263 CB PRO A 20 4.875 8.623 3.161 1.00 0.00 C ATOM 264 CG PRO A 20 5.861 9.472 2.435 1.00 0.00 C ATOM 265 CD PRO A 20 6.853 9.930 3.469 1.00 0.00 C ATOM 0 HA PRO A 20 5.122 7.762 5.180 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.418 7.890 2.496 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.066 9.224 3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.354 8.907 1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.370 10.322 1.961 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.852 10.039 3.047 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.577 10.897 3.890 1.00 0.00 H new ATOM 273 N ILE A 21 5.468 5.526 4.282 1.00 0.00 N ATOM 274 CA ILE A 21 5.811 4.156 3.921 1.00 0.00 C ATOM 275 C ILE A 21 4.573 3.372 3.498 1.00 0.00 C ATOM 276 O ILE A 21 3.482 3.579 4.030 1.00 0.00 O ATOM 277 CB ILE A 21 6.496 3.421 5.089 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.779 4.149 5.495 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.797 1.980 4.704 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.151 3.952 6.948 1.00 0.00 C ATOM 0 H ILE A 21 4.673 5.609 4.916 1.00 0.00 H new ATOM 0 HA ILE A 21 6.505 4.215 3.082 1.00 0.00 H new ATOM 0 HB ILE A 21 5.818 3.414 5.943 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.599 3.800 4.868 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.660 5.215 5.300 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.281 1.474 5.539 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.867 1.467 4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.459 1.965 3.838 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.070 4.496 7.165 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.349 4.327 7.583 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.303 2.891 7.144 1.00 0.00 H new ATOM 292 N CYS A 22 4.750 2.470 2.539 1.00 0.00 N ATOM 293 CA CYS A 22 3.649 1.653 2.044 1.00 0.00 C ATOM 294 C CYS A 22 2.887 1.010 3.200 1.00 0.00 C ATOM 295 O CYS A 22 3.485 0.553 4.174 1.00 0.00 O ATOM 296 CB CYS A 22 4.174 0.570 1.099 1.00 0.00 C ATOM 297 SG CYS A 22 3.024 0.136 -0.245 1.00 0.00 S ATOM 0 H CYS A 22 5.647 2.286 2.089 1.00 0.00 H new ATOM 0 HA CYS A 22 2.965 2.302 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.114 0.908 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.395 -0.327 1.678 1.00 0.00 H new ATOM 0 HG CYS A 22 3.336 -1.032 -0.723 1.00 0.00 H new ATOM 302 N VAL A 23 1.563 0.977 3.083 1.00 0.00 N ATOM 303 CA VAL A 23 0.719 0.389 4.116 1.00 0.00 C ATOM 304 C VAL A 23 0.425 -1.076 3.817 1.00 0.00 C ATOM 305 O VAL A 23 -0.244 -1.758 4.594 1.00 0.00 O ATOM 306 CB VAL A 23 -0.612 1.151 4.254 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.382 2.520 4.878 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.294 1.281 2.901 1.00 0.00 C ATOM 0 H VAL A 23 1.052 1.351 2.283 1.00 0.00 H new ATOM 0 HA VAL A 23 1.269 0.462 5.054 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.269 0.583 4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.334 3.044 4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.060 2.399 5.867 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.293 3.099 4.247 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.233 1.822 3.017 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.644 1.826 2.217 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.495 0.288 2.498 1.00 0.00 H new ATOM 318 N VAL A 24 0.928 -1.556 2.684 1.00 0.00 N ATOM 319 CA VAL A 24 0.721 -2.942 2.282 1.00 0.00 C ATOM 320 C VAL A 24 2.049 -3.676 2.133 1.00 0.00 C ATOM 321 O VAL A 24 2.121 -4.892 2.309 1.00 0.00 O ATOM 322 CB VAL A 24 -0.054 -3.031 0.953 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.476 -2.521 1.129 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.669 -2.255 -0.137 1.00 0.00 C ATOM 0 H VAL A 24 1.482 -1.005 2.028 1.00 0.00 H new ATOM 0 HA VAL A 24 0.134 -3.415 3.069 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.104 -4.077 0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.008 -2.592 0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.989 -3.124 1.878 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.452 -1.481 1.455 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.108 -2.328 -1.069 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.752 -1.208 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.666 -2.672 -0.280 1.00 0.00 H new ATOM 334 N CYS A 25 3.098 -2.928 1.809 1.00 0.00 N ATOM 335 CA CYS A 25 4.426 -3.506 1.637 1.00 0.00 C ATOM 336 C CYS A 25 5.256 -3.350 2.907 1.00 0.00 C ATOM 337 O CYS A 25 5.398 -4.289 3.689 1.00 0.00 O ATOM 338 CB CYS A 25 5.144 -2.844 0.459 1.00 0.00 C ATOM 339 SG CYS A 25 4.352 -3.137 -1.155 1.00 0.00 S ATOM 0 H CYS A 25 3.055 -1.920 1.660 1.00 0.00 H new ATOM 0 HA CYS A 25 4.308 -4.570 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.196 -1.770 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.170 -3.211 0.420 1.00 0.00 H new ATOM 0 HG CYS A 25 4.602 -2.138 -1.949 1.00 0.00 H new ATOM 344 N GLY A 26 5.804 -2.154 3.106 1.00 0.00 N ATOM 345 CA GLY A 26 6.613 -1.896 4.282 1.00 0.00 C ATOM 346 C GLY A 26 8.005 -1.409 3.933 1.00 0.00 C ATOM 347 O GLY A 26 8.998 -1.921 4.451 1.00 0.00 O ATOM 0 H GLY A 26 5.702 -1.360 2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.117 -1.152 4.904 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.688 -2.808 4.874 1.00 0.00 H new ATOM 351 N ARG A 27 8.080 -0.418 3.050 1.00 0.00 N ATOM 352 CA ARG A 27 9.361 0.136 2.629 1.00 0.00 C ATOM 353 C ARG A 27 9.286 1.656 2.516 1.00 0.00 C ATOM 354 O ARG A 27 9.873 2.378 3.322 1.00 0.00 O ATOM 355 CB ARG A 27 9.785 -0.465 1.288 1.00 0.00 C ATOM 356 CG ARG A 27 9.795 -1.985 1.277 1.00 0.00 C ATOM 357 CD ARG A 27 11.043 -2.538 1.947 1.00 0.00 C ATOM 358 NE ARG A 27 10.721 -3.497 3.000 1.00 0.00 N ATOM 359 CZ ARG A 27 10.189 -4.692 2.769 1.00 0.00 C ATOM 360 NH1 ARG A 27 9.923 -5.074 1.527 1.00 0.00 N ATOM 361 NH2 ARG A 27 9.924 -5.509 3.780 1.00 0.00 N ATOM 0 H ARG A 27 7.268 0.018 2.612 1.00 0.00 H new ATOM 0 HA ARG A 27 10.104 -0.119 3.385 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.109 -0.109 0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.781 -0.102 1.036 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.909 -2.360 1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.744 -2.343 0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.673 -3.019 1.199 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.621 -1.717 2.370 1.00 0.00 H new ATOM 0 HE ARG A 27 10.915 -3.235 3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.127 -4.450 0.747 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.515 -5.992 1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.129 -5.220 4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.515 -6.426 3.601 1.00 0.00 H new ATOM 375 N TYR A 28 8.560 2.134 1.512 1.00 0.00 N ATOM 376 CA TYR A 28 8.410 3.567 1.292 1.00 0.00 C ATOM 377 C TYR A 28 7.142 3.867 0.497 1.00 0.00 C ATOM 378 O TYR A 28 6.715 3.069 -0.336 1.00 0.00 O ATOM 379 CB TYR A 28 9.630 4.122 0.555 1.00 0.00 C ATOM 380 CG TYR A 28 9.477 5.565 0.130 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.266 6.567 1.068 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.544 5.925 -1.210 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.125 7.887 0.684 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.405 7.243 -1.603 1.00 0.00 C ATOM 385 CZ TYR A 28 9.195 8.219 -0.652 1.00 0.00 C ATOM 386 OH TYR A 28 9.056 9.533 -1.039 1.00 0.00 O ATOM 0 H TYR A 28 8.066 1.550 0.837 1.00 0.00 H new ATOM 0 HA TYR A 28 8.330 4.051 2.265 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.505 4.033 1.199 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.820 3.511 -0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.211 6.310 2.116 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.707 5.162 -1.957 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.961 8.654 1.426 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.461 7.507 -2.649 1.00 0.00 H new ATOM 0 HH TYR A 28 9.364 9.636 -1.964 1.00 0.00 H new ATOM 396 N GLY A 29 6.545 5.025 0.762 1.00 0.00 N ATOM 397 CA GLY A 29 5.333 5.412 0.064 1.00 0.00 C ATOM 398 C GLY A 29 5.513 6.674 -0.755 1.00 0.00 C ATOM 399 O GLY A 29 5.026 7.740 -0.379 1.00 0.00 O ATOM 0 H GLY A 29 6.879 5.702 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.020 4.599 -0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.533 5.564 0.789 1.00 0.00 H new ATOM 403 N GLU A 30 6.217 6.555 -1.876 1.00 0.00 N ATOM 404 CA GLU A 30 6.462 7.698 -2.749 1.00 0.00 C ATOM 405 C GLU A 30 5.149 8.350 -3.173 1.00 0.00 C ATOM 406 O GLU A 30 5.111 9.535 -3.505 1.00 0.00 O ATOM 407 CB GLU A 30 7.251 7.263 -3.986 1.00 0.00 C ATOM 408 CG GLU A 30 7.932 8.413 -4.708 1.00 0.00 C ATOM 409 CD GLU A 30 8.983 7.942 -5.694 1.00 0.00 C ATOM 410 OE1 GLU A 30 9.496 6.817 -5.523 1.00 0.00 O ATOM 411 OE2 GLU A 30 9.291 8.699 -6.639 1.00 0.00 O ATOM 0 H GLU A 30 6.628 5.680 -2.201 1.00 0.00 H new ATOM 0 HA GLU A 30 7.048 8.429 -2.192 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.005 6.534 -3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.577 6.759 -4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.181 9.001 -5.236 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.396 9.073 -3.975 1.00 0.00 H new ATOM 418 N TYR A 31 4.075 7.568 -3.159 1.00 0.00 N ATOM 419 CA TYR A 31 2.761 8.067 -3.545 1.00 0.00 C ATOM 420 C TYR A 31 1.838 8.162 -2.334 1.00 0.00 C ATOM 421 O TYR A 31 1.879 7.317 -1.440 1.00 0.00 O ATOM 422 CB TYR A 31 2.138 7.158 -4.605 1.00 0.00 C ATOM 423 CG TYR A 31 2.976 7.023 -5.856 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.599 8.129 -6.421 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.146 5.790 -6.473 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.366 8.011 -7.564 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.912 5.662 -7.616 1.00 0.00 C ATOM 428 CZ TYR A 31 4.519 6.775 -8.158 1.00 0.00 C ATOM 429 OH TYR A 31 5.283 6.653 -9.296 1.00 0.00 O ATOM 0 H TYR A 31 4.089 6.586 -2.884 1.00 0.00 H new ATOM 0 HA TYR A 31 2.888 9.066 -3.962 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.980 6.169 -4.175 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.157 7.549 -4.875 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.482 9.098 -5.959 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.671 4.916 -6.052 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.843 8.881 -7.990 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.035 4.696 -8.082 1.00 0.00 H new ATOM 0 HH TYR A 31 5.290 5.717 -9.587 1.00 0.00 H new ATOM 439 N ILE A 32 1.005 9.197 -2.314 1.00 0.00 N ATOM 440 CA ILE A 32 0.070 9.403 -1.215 1.00 0.00 C ATOM 441 C ILE A 32 -1.313 9.782 -1.733 1.00 0.00 C ATOM 442 O ILE A 32 -1.461 10.741 -2.492 1.00 0.00 O ATOM 443 CB ILE A 32 0.564 10.500 -0.253 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.878 10.077 0.407 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.493 10.796 0.801 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.107 10.562 -0.329 1.00 0.00 C ATOM 0 H ILE A 32 0.959 9.906 -3.046 1.00 0.00 H new ATOM 0 HA ILE A 32 0.006 8.459 -0.674 1.00 0.00 H new ATOM 0 HB ILE A 32 0.743 11.410 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.902 10.458 1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.909 8.989 0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.129 11.573 1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.407 11.136 0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.701 9.891 1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.001 10.225 0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.107 10.160 -1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.100 11.651 -0.371 1.00 0.00 H new ATOM 458 N CYS A 33 -2.323 9.026 -1.317 1.00 0.00 N ATOM 459 CA CYS A 33 -3.695 9.283 -1.739 1.00 0.00 C ATOM 460 C CYS A 33 -4.226 10.567 -1.110 1.00 0.00 C ATOM 461 O CYS A 33 -3.499 11.274 -0.411 1.00 0.00 O ATOM 462 CB CYS A 33 -4.596 8.106 -1.362 1.00 0.00 C ATOM 463 SG CYS A 33 -5.760 7.622 -2.658 1.00 0.00 S ATOM 0 H CYS A 33 -2.217 8.230 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.699 9.402 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.970 7.249 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.156 8.365 -0.463 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.907 7.326 -2.123 1.00 0.00 H new ATOM 469 N ASP A 34 -5.495 10.863 -1.364 1.00 0.00 N ATOM 470 CA ASP A 34 -6.124 12.063 -0.824 1.00 0.00 C ATOM 471 C ASP A 34 -7.164 11.703 0.233 1.00 0.00 C ATOM 472 O ASP A 34 -7.137 12.223 1.349 1.00 0.00 O ATOM 473 CB ASP A 34 -6.777 12.872 -1.945 1.00 0.00 C ATOM 474 CG ASP A 34 -6.021 14.149 -2.254 1.00 0.00 C ATOM 475 OD1 ASP A 34 -5.066 14.094 -3.056 1.00 0.00 O ATOM 476 OD2 ASP A 34 -6.383 15.205 -1.693 1.00 0.00 O ATOM 0 H ASP A 34 -6.109 10.288 -1.941 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.349 12.669 -0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.834 12.260 -2.845 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.800 13.119 -1.662 1.00 0.00 H new ATOM 481 N LYS A 35 -8.080 10.811 -0.127 1.00 0.00 N ATOM 482 CA LYS A 35 -9.130 10.381 0.789 1.00 0.00 C ATOM 483 C LYS A 35 -8.539 9.930 2.121 1.00 0.00 C ATOM 484 O LYS A 35 -8.630 10.638 3.124 1.00 0.00 O ATOM 485 CB LYS A 35 -9.942 9.241 0.168 1.00 0.00 C ATOM 486 CG LYS A 35 -11.277 9.687 -0.402 1.00 0.00 C ATOM 487 CD LYS A 35 -11.753 8.753 -1.503 1.00 0.00 C ATOM 488 CE LYS A 35 -13.269 8.766 -1.628 1.00 0.00 C ATOM 489 NZ LYS A 35 -13.785 7.508 -2.236 1.00 0.00 N ATOM 0 H LYS A 35 -8.117 10.372 -1.047 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.788 11.231 0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.355 8.777 -0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.117 8.476 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.021 9.721 0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.186 10.699 -0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.306 9.050 -2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.413 7.739 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.714 8.902 -0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.576 9.616 -2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.822 7.555 -2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.380 7.391 -3.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.514 6.699 -1.642 1.00 0.00 H new ATOM 503 N THR A 36 -7.931 8.748 2.124 1.00 0.00 N ATOM 504 CA THR A 36 -7.324 8.203 3.332 1.00 0.00 C ATOM 505 C THR A 36 -5.963 8.836 3.597 1.00 0.00 C ATOM 506 O THR A 36 -5.438 8.758 4.708 1.00 0.00 O ATOM 507 CB THR A 36 -7.158 6.675 3.237 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.100 6.353 2.328 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.449 6.017 2.774 1.00 0.00 C ATOM 0 H THR A 36 -7.846 8.149 1.303 1.00 0.00 H new ATOM 0 HA THR A 36 -7.997 8.437 4.157 1.00 0.00 H new ATOM 0 HB THR A 36 -6.912 6.297 4.229 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.103 5.389 2.151 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.307 4.938 2.715 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.246 6.239 3.484 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.721 6.402 1.791 1.00 0.00 H new ATOM 517 N ASP A 37 -5.397 9.461 2.571 1.00 0.00 N ATOM 518 CA ASP A 37 -4.096 10.109 2.694 1.00 0.00 C ATOM 519 C ASP A 37 -3.007 9.087 3.002 1.00 0.00 C ATOM 520 O ASP A 37 -1.912 9.445 3.435 1.00 0.00 O ATOM 521 CB ASP A 37 -4.136 11.177 3.789 1.00 0.00 C ATOM 522 CG ASP A 37 -5.328 12.103 3.651 1.00 0.00 C ATOM 523 OD1 ASP A 37 -5.216 13.109 2.919 1.00 0.00 O ATOM 524 OD2 ASP A 37 -6.373 11.824 4.276 1.00 0.00 O ATOM 0 H ASP A 37 -5.818 9.533 1.645 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.863 10.585 1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.167 10.692 4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.218 11.764 3.754 1.00 0.00 H new ATOM 529 N GLU A 38 -3.316 7.814 2.777 1.00 0.00 N ATOM 530 CA GLU A 38 -2.363 6.740 3.033 1.00 0.00 C ATOM 531 C GLU A 38 -1.108 6.912 2.182 1.00 0.00 C ATOM 532 O GLU A 38 -0.959 7.906 1.471 1.00 0.00 O ATOM 533 CB GLU A 38 -3.004 5.380 2.747 1.00 0.00 C ATOM 534 CG GLU A 38 -3.227 4.539 3.993 1.00 0.00 C ATOM 535 CD GLU A 38 -4.352 5.067 4.860 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.673 6.269 4.750 1.00 0.00 O ATOM 537 OE2 GLU A 38 -4.913 4.278 5.650 1.00 0.00 O ATOM 0 H GLU A 38 -4.218 7.501 2.418 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.078 6.785 4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.960 5.536 2.248 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.370 4.827 2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.451 3.513 3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.307 4.510 4.576 1.00 0.00 H new ATOM 544 N ASP A 39 -0.209 5.937 2.261 1.00 0.00 N ATOM 545 CA ASP A 39 1.033 5.980 1.498 1.00 0.00 C ATOM 546 C ASP A 39 1.280 4.652 0.788 1.00 0.00 C ATOM 547 O ASP A 39 1.084 3.582 1.364 1.00 0.00 O ATOM 548 CB ASP A 39 2.210 6.307 2.418 1.00 0.00 C ATOM 549 CG ASP A 39 1.968 7.553 3.248 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.289 8.474 2.749 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.457 7.606 4.396 1.00 0.00 O ATOM 0 H ASP A 39 -0.317 5.108 2.845 1.00 0.00 H new ATOM 0 HA ASP A 39 0.942 6.763 0.745 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.394 5.462 3.082 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.110 6.443 1.818 1.00 0.00 H new ATOM 556 N VAL A 40 1.711 4.729 -0.467 1.00 0.00 N ATOM 557 CA VAL A 40 1.985 3.534 -1.256 1.00 0.00 C ATOM 558 C VAL A 40 3.206 3.732 -2.147 1.00 0.00 C ATOM 559 O VAL A 40 3.634 4.861 -2.391 1.00 0.00 O ATOM 560 CB VAL A 40 0.779 3.152 -2.133 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.312 2.507 -1.291 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.245 4.374 -2.865 1.00 0.00 C ATOM 0 H VAL A 40 1.878 5.607 -0.959 1.00 0.00 H new ATOM 0 HA VAL A 40 2.181 2.727 -0.550 1.00 0.00 H new ATOM 0 HB VAL A 40 1.108 2.426 -2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.156 2.244 -1.929 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.079 1.607 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.641 3.208 -0.524 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.607 4.086 -3.480 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.068 5.125 -2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.028 4.788 -3.500 1.00 0.00 H new ATOM 572 N CYS A 41 3.762 2.628 -2.633 1.00 0.00 N ATOM 573 CA CYS A 41 4.934 2.678 -3.499 1.00 0.00 C ATOM 574 C CYS A 41 4.534 2.544 -4.965 1.00 0.00 C ATOM 575 O CYS A 41 5.103 3.199 -5.838 1.00 0.00 O ATOM 576 CB CYS A 41 5.919 1.569 -3.124 1.00 0.00 C ATOM 577 SG CYS A 41 5.269 -0.115 -3.365 1.00 0.00 S ATOM 0 H CYS A 41 3.420 1.686 -2.442 1.00 0.00 H new ATOM 0 HA CYS A 41 5.416 3.646 -3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.825 1.686 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.206 1.690 -2.079 1.00 0.00 H new ATOM 0 HG CYS A 41 6.174 -0.983 -3.022 1.00 0.00 H new ATOM 582 N SER A 42 3.550 1.690 -5.228 1.00 0.00 N ATOM 583 CA SER A 42 3.075 1.466 -6.588 1.00 0.00 C ATOM 584 C SER A 42 1.582 1.763 -6.698 1.00 0.00 C ATOM 585 O SER A 42 0.909 2.002 -5.695 1.00 0.00 O ATOM 586 CB SER A 42 3.352 0.024 -7.017 1.00 0.00 C ATOM 587 OG SER A 42 4.727 -0.291 -6.888 1.00 0.00 O ATOM 0 H SER A 42 3.066 1.142 -4.517 1.00 0.00 H new ATOM 0 HA SER A 42 3.613 2.144 -7.250 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.760 -0.660 -6.408 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.039 -0.118 -8.051 1.00 0.00 H new ATOM 0 HG SER A 42 4.973 -0.299 -5.939 1.00 0.00 H new ATOM 593 N LEU A 43 1.071 1.747 -7.924 1.00 0.00 N ATOM 594 CA LEU A 43 -0.342 2.015 -8.168 1.00 0.00 C ATOM 595 C LEU A 43 -1.207 0.856 -7.684 1.00 0.00 C ATOM 596 O LEU A 43 -2.339 1.056 -7.245 1.00 0.00 O ATOM 597 CB LEU A 43 -0.586 2.260 -9.658 1.00 0.00 C ATOM 598 CG LEU A 43 0.085 3.499 -10.253 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.400 3.738 -11.674 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.182 4.719 -9.384 1.00 0.00 C ATOM 0 H LEU A 43 1.614 1.551 -8.765 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.618 2.909 -7.609 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.243 1.385 -10.211 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.661 2.340 -9.822 1.00 0.00 H new ATOM 0 HG LEU A 43 1.161 3.327 -10.282 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.088 4.624 -12.081 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.157 2.873 -12.292 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.480 3.889 -11.670 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.303 5.591 -9.822 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.256 4.894 -9.322 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.216 4.547 -8.384 1.00 0.00 H new ATOM 612 N GLU A 44 -0.665 -0.355 -7.765 1.00 0.00 N ATOM 613 CA GLU A 44 -1.388 -1.545 -7.333 1.00 0.00 C ATOM 614 C GLU A 44 -1.656 -1.505 -5.831 1.00 0.00 C ATOM 615 O GLU A 44 -2.704 -1.950 -5.364 1.00 0.00 O ATOM 616 CB GLU A 44 -0.596 -2.806 -7.687 1.00 0.00 C ATOM 617 CG GLU A 44 -1.276 -4.094 -7.252 1.00 0.00 C ATOM 618 CD GLU A 44 -0.530 -5.331 -7.711 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.607 -5.187 -8.209 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.080 -6.443 -7.572 1.00 0.00 O ATOM 0 H GLU A 44 0.272 -0.538 -8.125 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.345 -1.566 -7.854 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.438 -2.835 -8.765 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.388 -2.749 -7.222 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.360 -4.107 -6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.290 -4.117 -7.650 1.00 0.00 H new ATOM 627 N CYS A 45 -0.700 -0.967 -5.080 1.00 0.00 N ATOM 628 CA CYS A 45 -0.830 -0.868 -3.632 1.00 0.00 C ATOM 629 C CYS A 45 -1.937 0.111 -3.251 1.00 0.00 C ATOM 630 O CYS A 45 -2.650 -0.092 -2.268 1.00 0.00 O ATOM 631 CB CYS A 45 0.495 -0.425 -3.009 1.00 0.00 C ATOM 632 SG CYS A 45 1.883 -1.560 -3.329 1.00 0.00 S ATOM 0 H CYS A 45 0.173 -0.593 -5.451 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.093 -1.854 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.752 0.563 -3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.362 -0.325 -1.932 1.00 0.00 H new ATOM 0 HG CYS A 45 2.998 -0.892 -3.331 1.00 0.00 H new ATOM 637 N LYS A 46 -2.074 1.174 -4.036 1.00 0.00 N ATOM 638 CA LYS A 46 -3.094 2.186 -3.783 1.00 0.00 C ATOM 639 C LYS A 46 -4.480 1.553 -3.703 1.00 0.00 C ATOM 640 O LYS A 46 -5.120 1.570 -2.652 1.00 0.00 O ATOM 641 CB LYS A 46 -3.070 3.249 -4.884 1.00 0.00 C ATOM 642 CG LYS A 46 -4.286 4.159 -4.877 1.00 0.00 C ATOM 643 CD LYS A 46 -3.962 5.527 -5.453 1.00 0.00 C ATOM 644 CE LYS A 46 -5.022 5.979 -6.446 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.447 6.833 -7.521 1.00 0.00 N ATOM 0 H LYS A 46 -1.492 1.358 -4.853 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.873 2.658 -2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.172 3.856 -4.772 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.002 2.755 -5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.088 3.700 -5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.652 4.270 -3.856 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.885 6.254 -4.645 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.990 5.495 -5.946 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.498 5.106 -6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.800 6.532 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.201 7.120 -8.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.015 7.679 -7.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.722 6.297 -8.040 1.00 0.00 H new ATOM 659 N ALA A 47 -4.936 0.995 -4.820 1.00 0.00 N ATOM 660 CA ALA A 47 -6.244 0.354 -4.874 1.00 0.00 C ATOM 661 C ALA A 47 -6.311 -0.837 -3.924 1.00 0.00 C ATOM 662 O ALA A 47 -7.377 -1.172 -3.407 1.00 0.00 O ATOM 663 CB ALA A 47 -6.557 -0.086 -6.297 1.00 0.00 C ATOM 0 H ALA A 47 -4.419 0.974 -5.699 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.991 1.081 -4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.537 -0.563 -6.323 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.559 0.783 -6.954 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.800 -0.794 -6.634 1.00 0.00 H new ATOM 669 N LYS A 48 -5.167 -1.473 -3.697 1.00 0.00 N ATOM 670 CA LYS A 48 -5.096 -2.627 -2.808 1.00 0.00 C ATOM 671 C LYS A 48 -5.527 -2.251 -1.394 1.00 0.00 C ATOM 672 O LYS A 48 -6.051 -3.083 -0.653 1.00 0.00 O ATOM 673 CB LYS A 48 -3.674 -3.192 -2.786 1.00 0.00 C ATOM 674 CG LYS A 48 -3.496 -4.425 -3.655 1.00 0.00 C ATOM 675 CD LYS A 48 -2.288 -5.241 -3.225 1.00 0.00 C ATOM 676 CE LYS A 48 -2.602 -6.104 -2.012 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.120 -7.502 -2.187 1.00 0.00 N ATOM 0 H LYS A 48 -4.276 -1.209 -4.117 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.778 -3.389 -3.186 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.980 -2.420 -3.119 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.406 -3.440 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.392 -5.043 -3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.381 -4.124 -4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.964 -5.875 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.460 -4.572 -2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.139 -5.668 -1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.678 -6.110 -1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.353 -8.058 -1.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.581 -7.927 -3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.089 -7.499 -2.327 1.00 0.00 H new ATOM 691 N HIS A 49 -5.304 -0.994 -1.027 1.00 0.00 N ATOM 692 CA HIS A 49 -5.672 -0.508 0.299 1.00 0.00 C ATOM 693 C HIS A 49 -7.059 0.127 0.279 1.00 0.00 C ATOM 694 O HIS A 49 -7.839 -0.032 1.219 1.00 0.00 O ATOM 695 CB HIS A 49 -4.642 0.506 0.798 1.00 0.00 C ATOM 696 CG HIS A 49 -5.070 1.237 2.033 1.00 0.00 C ATOM 697 ND1 HIS A 49 -5.036 0.673 3.291 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.542 2.494 2.198 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.471 1.551 4.176 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.784 2.665 3.539 1.00 0.00 N ATOM 0 H HIS A 49 -4.871 -0.293 -1.628 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.691 -1.360 0.979 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.703 -0.011 0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.445 1.230 0.007 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.724 -0.274 3.504 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.699 3.227 1.420 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.556 1.386 5.240 1.00 0.00 H new ATOM 708 N LEU A 50 -7.361 0.846 -0.797 1.00 0.00 N ATOM 709 CA LEU A 50 -8.654 1.505 -0.939 1.00 0.00 C ATOM 710 C LEU A 50 -9.790 0.487 -0.914 1.00 0.00 C ATOM 711 O LEU A 50 -10.718 0.596 -0.112 1.00 0.00 O ATOM 712 CB LEU A 50 -8.700 2.306 -2.241 1.00 0.00 C ATOM 713 CG LEU A 50 -7.762 3.511 -2.321 1.00 0.00 C ATOM 714 CD1 LEU A 50 -7.986 4.276 -3.616 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.960 4.423 -1.119 1.00 0.00 C ATOM 0 H LEU A 50 -6.727 0.987 -1.584 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.782 2.185 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.466 1.633 -3.066 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.721 2.655 -2.394 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.734 3.148 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.310 5.130 -3.656 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.792 3.620 -4.464 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.017 4.627 -3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.284 5.275 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.990 4.778 -1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.748 3.870 -0.204 1.00 0.00 H new ATOM 727 N LEU A 51 -9.709 -0.503 -1.796 1.00 0.00 N ATOM 728 CA LEU A 51 -10.729 -1.543 -1.874 1.00 0.00 C ATOM 729 C LEU A 51 -10.774 -2.360 -0.587 1.00 0.00 C ATOM 730 O LEU A 51 -11.735 -3.086 -0.335 1.00 0.00 O ATOM 731 CB LEU A 51 -10.458 -2.462 -3.066 1.00 0.00 C ATOM 732 CG LEU A 51 -9.825 -3.815 -2.740 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.771 -4.692 -3.981 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.432 -3.626 -2.158 1.00 0.00 C ATOM 0 H LEU A 51 -8.948 -0.608 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.696 -1.059 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.401 -2.640 -3.584 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.805 -1.937 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.444 -4.314 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.317 -5.651 -3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.782 -4.856 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.175 -4.199 -4.749 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.997 -4.600 -1.932 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.803 -3.106 -2.881 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.497 -3.036 -1.243 1.00 0.00 H new ATOM 746 N GLN A 52 -9.729 -2.234 0.224 1.00 0.00 N ATOM 747 CA GLN A 52 -9.650 -2.960 1.486 1.00 0.00 C ATOM 748 C GLN A 52 -10.251 -2.141 2.624 1.00 0.00 C ATOM 749 O GLN A 52 -10.702 -2.692 3.628 1.00 0.00 O ATOM 750 CB GLN A 52 -8.196 -3.310 1.807 1.00 0.00 C ATOM 751 CG GLN A 52 -7.773 -4.679 1.298 1.00 0.00 C ATOM 752 CD GLN A 52 -7.800 -5.739 2.381 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.753 -6.511 2.487 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.750 -5.782 3.193 1.00 0.00 N ATOM 0 H GLN A 52 -8.926 -1.636 0.030 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.224 -3.881 1.383 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.544 -2.552 1.372 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.052 -3.273 2.887 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.433 -4.980 0.484 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.767 -4.613 0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.982 -5.122 3.069 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.712 -6.475 3.941 1.00 0.00 H new ATOM 763 N VAL A 53 -10.255 -0.822 2.460 1.00 0.00 N ATOM 764 CA VAL A 53 -10.802 0.073 3.473 1.00 0.00 C ATOM 765 C VAL A 53 -12.316 0.188 3.344 1.00 0.00 C ATOM 766 O VAL A 53 -13.012 0.491 4.314 1.00 0.00 O ATOM 767 CB VAL A 53 -10.181 1.479 3.373 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.822 2.419 4.382 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.675 1.411 3.578 1.00 0.00 C ATOM 0 H VAL A 53 -9.886 -0.349 1.635 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.555 -0.357 4.443 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.372 1.872 2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.370 3.407 4.296 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.892 2.490 4.184 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.664 2.034 5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.252 2.413 3.504 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.460 0.998 4.564 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.232 0.773 2.813 1.00 0.00 H new