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 -162:sc= -0.556 USER MOD Set 1.2: A 25 CYS SG : rot 152:sc= 0.816 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.384 USER MOD Set 1.4: A 42 SER OG : rot 67:sc= 0.196 USER MOD Set 1.5: A 45 CYS SG : rot 151:sc= 0.538 USER MOD Single : A 28 TYR OH : rot 40:sc= 1.27 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 120:sc= -0.855 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 179:sc= -0.561 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= -1.42 K(o=-1.4,f=-3.7!) USER MOD Single : A 52 GLN : amide:sc= -0.0247 X(o=-0.025,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.902 9.572 8.723 1.00 0.00 N ATOM 238 CA GLY A 18 10.252 10.848 8.489 1.00 0.00 C ATOM 239 C GLY A 18 9.417 10.850 7.224 1.00 0.00 C ATOM 240 O GLY A 18 8.450 11.603 7.113 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.616 11.090 9.341 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.008 11.631 8.423 1.00 0.00 H new ATOM 244 N GLU A 19 9.793 10.007 6.267 1.00 0.00 N ATOM 245 CA GLU A 19 9.073 9.918 5.002 1.00 0.00 C ATOM 246 C GLU A 19 7.958 8.879 5.084 1.00 0.00 C ATOM 247 O GLU A 19 7.937 8.021 5.966 1.00 0.00 O ATOM 248 CB GLU A 19 10.034 9.562 3.866 1.00 0.00 C ATOM 249 CG GLU A 19 10.432 10.753 3.010 1.00 0.00 C ATOM 250 CD GLU A 19 10.971 10.342 1.654 1.00 0.00 C ATOM 251 OE1 GLU A 19 11.879 9.486 1.610 1.00 0.00 O ATOM 252 OE2 GLU A 19 10.485 10.877 0.636 1.00 0.00 O ATOM 0 H GLU A 19 10.591 9.377 6.344 1.00 0.00 H new ATOM 0 HA GLU A 19 8.626 10.891 4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.933 9.113 4.289 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.569 8.808 3.231 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.567 11.402 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.188 11.337 3.535 1.00 0.00 H new ATOM 259 N PRO A 20 7.007 8.958 4.141 1.00 0.00 N ATOM 260 CA PRO A 20 5.870 8.034 4.084 1.00 0.00 C ATOM 261 C PRO A 20 6.290 6.624 3.681 1.00 0.00 C ATOM 262 O PRO A 20 7.263 6.441 2.950 1.00 0.00 O ATOM 263 CB PRO A 20 4.966 8.649 3.013 1.00 0.00 C ATOM 264 CG PRO A 20 5.887 9.440 2.149 1.00 0.00 C ATOM 265 CD PRO A 20 6.967 9.956 3.059 1.00 0.00 C ATOM 0 HA PRO A 20 5.387 7.921 5.055 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.450 7.878 2.440 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.199 9.283 3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.307 8.821 1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.359 10.262 1.665 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.925 10.029 2.544 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.732 10.951 3.438 1.00 0.00 H new ATOM 273 N ILE A 21 5.549 5.631 4.162 1.00 0.00 N ATOM 274 CA ILE A 21 5.844 4.238 3.851 1.00 0.00 C ATOM 275 C ILE A 21 4.583 3.489 3.434 1.00 0.00 C ATOM 276 O ILE A 21 3.490 3.769 3.928 1.00 0.00 O ATOM 277 CB ILE A 21 6.484 3.516 5.051 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.776 4.221 5.469 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.756 2.059 4.709 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.088 4.086 6.943 1.00 0.00 C ATOM 0 H ILE A 21 4.740 5.766 4.769 1.00 0.00 H new ATOM 0 HA ILE A 21 6.552 4.243 3.022 1.00 0.00 H new ATOM 0 HB ILE A 21 5.788 3.548 5.889 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.606 3.814 4.891 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.701 5.279 5.217 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.208 1.562 5.567 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.819 1.564 4.455 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.436 2.006 3.859 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.017 4.610 7.168 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.277 4.519 7.528 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.195 3.031 7.197 1.00 0.00 H new ATOM 292 N CYS A 22 4.742 2.535 2.524 1.00 0.00 N ATOM 293 CA CYS A 22 3.617 1.743 2.041 1.00 0.00 C ATOM 294 C CYS A 22 2.801 1.191 3.206 1.00 0.00 C ATOM 295 O CYS A 22 3.353 0.787 4.229 1.00 0.00 O ATOM 296 CB CYS A 22 4.116 0.593 1.163 1.00 0.00 C ATOM 297 SG CYS A 22 2.973 0.134 -0.180 1.00 0.00 S ATOM 0 H CYS A 22 5.640 2.291 2.106 1.00 0.00 H new ATOM 0 HA CYS A 22 2.975 2.393 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.076 0.871 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.291 -0.280 1.791 1.00 0.00 H new ATOM 0 HG CYS A 22 3.277 -1.050 -0.623 1.00 0.00 H new ATOM 302 N VAL A 23 1.482 1.177 3.042 1.00 0.00 N ATOM 303 CA VAL A 23 0.588 0.673 4.078 1.00 0.00 C ATOM 304 C VAL A 23 0.271 -0.802 3.861 1.00 0.00 C ATOM 305 O VAL A 23 -0.466 -1.411 4.638 1.00 0.00 O ATOM 306 CB VAL A 23 -0.730 1.470 4.119 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.498 2.856 4.701 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.340 1.561 2.728 1.00 0.00 C ATOM 0 H VAL A 23 1.009 1.509 2.202 1.00 0.00 H new ATOM 0 HA VAL A 23 1.106 0.794 5.029 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.433 0.945 4.765 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.440 3.404 4.722 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.109 2.764 5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.221 3.394 4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.270 2.127 2.775 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.643 2.063 2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.544 0.558 2.354 1.00 0.00 H new ATOM 318 N VAL A 24 0.832 -1.373 2.800 1.00 0.00 N ATOM 319 CA VAL A 24 0.610 -2.778 2.481 1.00 0.00 C ATOM 320 C VAL A 24 1.930 -3.537 2.395 1.00 0.00 C ATOM 321 O VAL A 24 2.001 -4.720 2.728 1.00 0.00 O ATOM 322 CB VAL A 24 -0.149 -2.938 1.150 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.594 -2.488 1.301 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.548 -2.161 0.043 1.00 0.00 C ATOM 0 H VAL A 24 1.444 -0.884 2.147 1.00 0.00 H new ATOM 0 HA VAL A 24 0.006 -3.194 3.287 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.150 -3.993 0.877 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.114 -2.608 0.351 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.086 -3.093 2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.619 -1.440 1.598 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.001 -2.285 -0.890 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.582 -1.104 0.306 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.564 -2.537 -0.081 1.00 0.00 H new ATOM 334 N CYS A 25 2.974 -2.848 1.947 1.00 0.00 N ATOM 335 CA CYS A 25 4.293 -3.456 1.818 1.00 0.00 C ATOM 336 C CYS A 25 5.103 -3.275 3.098 1.00 0.00 C ATOM 337 O CYS A 25 5.219 -4.195 3.907 1.00 0.00 O ATOM 338 CB CYS A 25 5.045 -2.844 0.634 1.00 0.00 C ATOM 339 SG CYS A 25 4.278 -3.175 -0.985 1.00 0.00 S ATOM 0 H CYS A 25 2.932 -1.868 1.667 1.00 0.00 H new ATOM 0 HA CYS A 25 4.159 -4.523 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.113 -1.766 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.065 -3.229 0.627 1.00 0.00 H new ATOM 0 HG CYS A 25 4.572 -2.214 -1.809 1.00 0.00 H new ATOM 344 N GLY A 26 5.663 -2.082 3.274 1.00 0.00 N ATOM 345 CA GLY A 26 6.455 -1.801 4.457 1.00 0.00 C ATOM 346 C GLY A 26 7.858 -1.338 4.119 1.00 0.00 C ATOM 347 O GLY A 26 8.837 -1.855 4.659 1.00 0.00 O ATOM 0 H GLY A 26 5.582 -1.305 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.956 -1.035 5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.510 -2.697 5.075 1.00 0.00 H new ATOM 351 N ARG A 27 7.958 -0.363 3.221 1.00 0.00 N ATOM 352 CA ARG A 27 9.252 0.167 2.809 1.00 0.00 C ATOM 353 C ARG A 27 9.189 1.682 2.637 1.00 0.00 C ATOM 354 O ARG A 27 9.721 2.432 3.456 1.00 0.00 O ATOM 355 CB ARG A 27 9.702 -0.488 1.502 1.00 0.00 C ATOM 356 CG ARG A 27 9.856 -1.997 1.598 1.00 0.00 C ATOM 357 CD ARG A 27 11.184 -2.382 2.232 1.00 0.00 C ATOM 358 NE ARG A 27 11.888 -3.398 1.455 1.00 0.00 N ATOM 359 CZ ARG A 27 12.917 -4.097 1.920 1.00 0.00 C ATOM 360 NH1 ARG A 27 13.359 -3.892 3.152 1.00 0.00 N ATOM 361 NH2 ARG A 27 13.505 -5.005 1.151 1.00 0.00 N ATOM 0 H ARG A 27 7.158 0.076 2.765 1.00 0.00 H new ATOM 0 HA ARG A 27 9.977 -0.062 3.590 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.979 -0.254 0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.654 -0.053 1.196 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.037 -2.411 2.186 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.786 -2.435 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.812 -1.496 2.323 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.009 -2.754 3.241 1.00 0.00 H new ATOM 0 HE ARG A 27 11.572 -3.581 0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.909 -3.196 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.150 -4.430 3.506 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.167 -5.166 0.202 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.295 -5.542 1.509 1.00 0.00 H new ATOM 375 N TYR A 28 8.536 2.123 1.568 1.00 0.00 N ATOM 376 CA TYR A 28 8.406 3.548 1.286 1.00 0.00 C ATOM 377 C TYR A 28 7.125 3.835 0.509 1.00 0.00 C ATOM 378 O TYR A 28 6.653 3.001 -0.262 1.00 0.00 O ATOM 379 CB TYR A 28 9.618 4.046 0.496 1.00 0.00 C ATOM 380 CG TYR A 28 9.495 5.483 0.042 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.373 6.516 0.963 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.500 5.807 -1.309 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.260 7.830 0.552 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.389 7.119 -1.729 1.00 0.00 C ATOM 385 CZ TYR A 28 9.269 8.126 -0.795 1.00 0.00 C ATOM 386 OH TYR A 28 9.157 9.434 -1.209 1.00 0.00 O ATOM 0 H TYR A 28 8.088 1.515 0.882 1.00 0.00 H new ATOM 0 HA TYR A 28 8.359 4.078 2.237 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.511 3.944 1.113 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.759 3.409 -0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.366 6.288 2.019 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.592 5.020 -2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.165 8.621 1.281 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.396 7.354 -2.783 1.00 0.00 H new ATOM 0 HH TYR A 28 9.688 10.010 -0.621 1.00 0.00 H new ATOM 396 N GLY A 29 6.567 5.024 0.719 1.00 0.00 N ATOM 397 CA GLY A 29 5.346 5.402 0.031 1.00 0.00 C ATOM 398 C GLY A 29 5.525 6.635 -0.832 1.00 0.00 C ATOM 399 O GLY A 29 5.062 7.719 -0.479 1.00 0.00 O ATOM 0 H GLY A 29 6.939 5.732 1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.011 4.572 -0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.561 5.587 0.765 1.00 0.00 H new ATOM 403 N GLU A 30 6.201 6.470 -1.965 1.00 0.00 N ATOM 404 CA GLU A 30 6.441 7.580 -2.879 1.00 0.00 C ATOM 405 C GLU A 30 5.131 8.257 -3.270 1.00 0.00 C ATOM 406 O GLU A 30 5.108 9.438 -3.615 1.00 0.00 O ATOM 407 CB GLU A 30 7.168 7.089 -4.133 1.00 0.00 C ATOM 408 CG GLU A 30 6.272 6.335 -5.100 1.00 0.00 C ATOM 409 CD GLU A 30 7.053 5.442 -6.044 1.00 0.00 C ATOM 410 OE1 GLU A 30 7.544 4.386 -5.593 1.00 0.00 O ATOM 411 OE2 GLU A 30 7.174 5.799 -7.235 1.00 0.00 O ATOM 0 H GLU A 30 6.592 5.579 -2.271 1.00 0.00 H new ATOM 0 HA GLU A 30 7.068 8.310 -2.366 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.605 7.945 -4.648 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.992 6.441 -3.835 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.563 5.729 -4.535 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.689 7.049 -5.681 1.00 0.00 H new ATOM 418 N TYR A 31 4.041 7.499 -3.214 1.00 0.00 N ATOM 419 CA TYR A 31 2.727 8.023 -3.566 1.00 0.00 C ATOM 420 C TYR A 31 1.838 8.136 -2.331 1.00 0.00 C ATOM 421 O TYR A 31 1.959 7.350 -1.391 1.00 0.00 O ATOM 422 CB TYR A 31 2.058 7.126 -4.608 1.00 0.00 C ATOM 423 CG TYR A 31 2.800 7.070 -5.925 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.326 8.222 -6.497 1.00 0.00 C ATOM 425 CD2 TYR A 31 2.976 5.866 -6.595 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.004 8.176 -7.700 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.654 5.811 -7.798 1.00 0.00 C ATOM 428 CZ TYR A 31 4.166 6.968 -8.346 1.00 0.00 C ATOM 429 OH TYR A 31 4.842 6.918 -9.544 1.00 0.00 O ATOM 0 H TYR A 31 4.042 6.520 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 31 2.863 9.019 -3.988 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.973 6.117 -4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.044 7.484 -4.787 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.203 9.169 -5.993 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.576 4.958 -6.169 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.405 9.081 -8.132 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.782 4.867 -8.306 1.00 0.00 H new ATOM 0 HH TYR A 31 4.869 5.993 -9.866 1.00 0.00 H new ATOM 439 N ILE A 32 0.944 9.120 -2.342 1.00 0.00 N ATOM 440 CA ILE A 32 0.033 9.335 -1.224 1.00 0.00 C ATOM 441 C ILE A 32 -1.386 9.600 -1.716 1.00 0.00 C ATOM 442 O ILE A 32 -1.613 10.484 -2.543 1.00 0.00 O ATOM 443 CB ILE A 32 0.489 10.515 -0.346 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.799 10.173 0.367 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.592 10.873 0.664 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.029 10.678 -0.354 1.00 0.00 C ATOM 0 H ILE A 32 0.831 9.780 -3.112 1.00 0.00 H new ATOM 0 HA ILE A 32 0.044 8.423 -0.627 1.00 0.00 H new ATOM 0 HB ILE A 32 0.661 11.380 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.778 10.596 1.372 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.871 9.091 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.255 11.709 1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.504 11.154 0.137 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.793 10.013 1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.920 10.400 0.208 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.075 10.236 -1.349 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.980 11.763 -0.441 1.00 0.00 H new ATOM 458 N CYS A 33 -2.338 8.831 -1.200 1.00 0.00 N ATOM 459 CA CYS A 33 -3.737 8.983 -1.585 1.00 0.00 C ATOM 460 C CYS A 33 -4.312 10.287 -1.041 1.00 0.00 C ATOM 461 O CYS A 33 -3.609 11.066 -0.397 1.00 0.00 O ATOM 462 CB CYS A 33 -4.559 7.798 -1.077 1.00 0.00 C ATOM 463 SG CYS A 33 -5.761 7.167 -2.271 1.00 0.00 S ATOM 0 H CYS A 33 -2.167 8.096 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.788 9.011 -2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.880 6.991 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.086 8.097 -0.171 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.497 5.922 -2.536 1.00 0.00 H new ATOM 469 N ASP A 34 -5.593 10.518 -1.306 1.00 0.00 N ATOM 470 CA ASP A 34 -6.263 11.728 -0.844 1.00 0.00 C ATOM 471 C ASP A 34 -7.242 11.411 0.283 1.00 0.00 C ATOM 472 O ASP A 34 -7.137 11.954 1.382 1.00 0.00 O ATOM 473 CB ASP A 34 -7.000 12.402 -2.002 1.00 0.00 C ATOM 474 CG ASP A 34 -6.277 13.635 -2.509 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.028 14.551 -1.698 1.00 0.00 O ATOM 476 OD2 ASP A 34 -5.961 13.683 -3.716 1.00 0.00 O ATOM 0 H ASP A 34 -6.188 9.883 -1.838 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.504 12.410 -0.460 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.115 11.690 -2.819 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.003 12.680 -1.678 1.00 0.00 H new ATOM 481 N LYS A 35 -8.194 10.528 0.001 1.00 0.00 N ATOM 482 CA LYS A 35 -9.192 10.137 0.989 1.00 0.00 C ATOM 483 C LYS A 35 -8.528 9.707 2.293 1.00 0.00 C ATOM 484 O LYS A 35 -8.553 10.437 3.285 1.00 0.00 O ATOM 485 CB LYS A 35 -10.059 8.999 0.446 1.00 0.00 C ATOM 486 CG LYS A 35 -11.051 9.442 -0.615 1.00 0.00 C ATOM 487 CD LYS A 35 -10.895 8.637 -1.895 1.00 0.00 C ATOM 488 CE LYS A 35 -11.828 9.139 -2.986 1.00 0.00 C ATOM 489 NZ LYS A 35 -11.584 8.451 -4.284 1.00 0.00 N ATOM 0 H LYS A 35 -8.295 10.069 -0.904 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.824 11.002 1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.412 8.229 0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.604 8.543 1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.066 9.330 -0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.907 10.501 -0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -9.863 8.698 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.102 7.586 -1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.862 8.981 -2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.693 10.213 -3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.240 8.821 -5.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.605 8.622 -4.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.737 7.429 -4.169 1.00 0.00 H new ATOM 503 N THR A 36 -7.933 8.519 2.285 1.00 0.00 N ATOM 504 CA THR A 36 -7.261 7.992 3.466 1.00 0.00 C ATOM 505 C THR A 36 -5.933 8.701 3.706 1.00 0.00 C ATOM 506 O THR A 36 -5.390 8.666 4.810 1.00 0.00 O ATOM 507 CB THR A 36 -7.007 6.478 3.340 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.021 6.230 2.331 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.291 5.740 2.994 1.00 0.00 C ATOM 0 H THR A 36 -7.903 7.903 1.473 1.00 0.00 H new ATOM 0 HA THR A 36 -7.924 8.172 4.313 1.00 0.00 H new ATOM 0 HB THR A 36 -6.645 6.111 4.300 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.852 5.267 2.269 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.086 4.673 2.910 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.029 5.907 3.778 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.679 6.110 2.045 1.00 0.00 H new ATOM 517 N ASP A 37 -5.415 9.345 2.666 1.00 0.00 N ATOM 518 CA ASP A 37 -4.151 10.064 2.764 1.00 0.00 C ATOM 519 C ASP A 37 -3.004 9.107 3.073 1.00 0.00 C ATOM 520 O ASP A 37 -1.925 9.530 3.488 1.00 0.00 O ATOM 521 CB ASP A 37 -4.236 11.143 3.844 1.00 0.00 C ATOM 522 CG ASP A 37 -5.467 12.015 3.695 1.00 0.00 C ATOM 523 OD1 ASP A 37 -5.391 13.033 2.976 1.00 0.00 O ATOM 524 OD2 ASP A 37 -6.508 11.679 4.298 1.00 0.00 O ATOM 0 H ASP A 37 -5.852 9.384 1.745 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.956 10.538 1.802 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.246 10.670 4.826 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.344 11.768 3.800 1.00 0.00 H new ATOM 529 N GLU A 38 -3.245 7.816 2.868 1.00 0.00 N ATOM 530 CA GLU A 38 -2.232 6.799 3.127 1.00 0.00 C ATOM 531 C GLU A 38 -1.050 6.955 2.175 1.00 0.00 C ATOM 532 O GLU A 38 -0.999 7.893 1.379 1.00 0.00 O ATOM 533 CB GLU A 38 -2.835 5.400 2.986 1.00 0.00 C ATOM 534 CG GLU A 38 -3.741 5.008 4.140 1.00 0.00 C ATOM 535 CD GLU A 38 -3.120 5.295 5.494 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.209 6.452 5.954 1.00 0.00 O ATOM 537 OE2 GLU A 38 -2.545 4.362 6.092 1.00 0.00 O ATOM 0 H GLU A 38 -4.132 7.450 2.524 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.873 6.930 4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.403 5.350 2.057 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.028 4.672 2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.684 5.547 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.974 3.946 4.069 1.00 0.00 H new ATOM 544 N ASP A 39 -0.101 6.029 2.264 1.00 0.00 N ATOM 545 CA ASP A 39 1.081 6.062 1.411 1.00 0.00 C ATOM 546 C ASP A 39 1.303 4.710 0.738 1.00 0.00 C ATOM 547 O ASP A 39 1.078 3.661 1.341 1.00 0.00 O ATOM 548 CB ASP A 39 2.315 6.448 2.227 1.00 0.00 C ATOM 549 CG ASP A 39 2.055 7.625 3.147 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.337 8.558 2.729 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.570 7.613 4.285 1.00 0.00 O ATOM 0 H ASP A 39 -0.128 5.247 2.918 1.00 0.00 H new ATOM 0 HA ASP A 39 0.919 6.812 0.636 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.638 5.592 2.819 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.133 6.694 1.550 1.00 0.00 H new ATOM 556 N VAL A 40 1.746 4.744 -0.515 1.00 0.00 N ATOM 557 CA VAL A 40 1.999 3.523 -1.269 1.00 0.00 C ATOM 558 C VAL A 40 3.224 3.674 -2.165 1.00 0.00 C ATOM 559 O VAL A 40 3.676 4.787 -2.434 1.00 0.00 O ATOM 560 CB VAL A 40 0.786 3.138 -2.138 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.318 2.540 -1.279 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.278 4.348 -2.908 1.00 0.00 C ATOM 0 H VAL A 40 1.937 5.604 -1.029 1.00 0.00 H new ATOM 0 HA VAL A 40 2.180 2.733 -0.540 1.00 0.00 H new ATOM 0 HB VAL A 40 1.101 2.383 -2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.166 2.274 -1.910 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.055 1.647 -0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.635 3.270 -0.534 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.579 4.059 -3.517 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.022 5.126 -2.206 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.070 4.727 -3.554 1.00 0.00 H new ATOM 572 N CYS A 41 3.756 2.546 -2.624 1.00 0.00 N ATOM 573 CA CYS A 41 4.930 2.551 -3.489 1.00 0.00 C ATOM 574 C CYS A 41 4.531 2.340 -4.947 1.00 0.00 C ATOM 575 O CYS A 41 5.104 2.947 -5.852 1.00 0.00 O ATOM 576 CB CYS A 41 5.914 1.463 -3.056 1.00 0.00 C ATOM 577 SG CYS A 41 5.278 -0.234 -3.247 1.00 0.00 S ATOM 0 H CYS A 41 3.393 1.617 -2.411 1.00 0.00 H new ATOM 0 HA CYS A 41 5.413 3.524 -3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.830 1.564 -3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.181 1.624 -2.012 1.00 0.00 H new ATOM 0 HG CYS A 41 6.182 -1.083 -2.856 1.00 0.00 H new ATOM 582 N SER A 42 3.544 1.477 -5.166 1.00 0.00 N ATOM 583 CA SER A 42 3.071 1.183 -6.514 1.00 0.00 C ATOM 584 C SER A 42 1.579 1.479 -6.642 1.00 0.00 C ATOM 585 O SER A 42 0.841 1.445 -5.657 1.00 0.00 O ATOM 586 CB SER A 42 3.344 -0.280 -6.866 1.00 0.00 C ATOM 587 OG SER A 42 4.721 -0.588 -6.731 1.00 0.00 O ATOM 0 H SER A 42 3.056 0.969 -4.428 1.00 0.00 H new ATOM 0 HA SER A 42 3.613 1.823 -7.210 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.757 -0.929 -6.216 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.022 -0.478 -7.889 1.00 0.00 H new ATOM 0 HG SER A 42 4.978 -0.532 -5.787 1.00 0.00 H new ATOM 593 N LEU A 43 1.143 1.768 -7.863 1.00 0.00 N ATOM 594 CA LEU A 43 -0.261 2.070 -8.122 1.00 0.00 C ATOM 595 C LEU A 43 -1.157 0.923 -7.668 1.00 0.00 C ATOM 596 O LEU A 43 -2.300 1.137 -7.267 1.00 0.00 O ATOM 597 CB LEU A 43 -0.477 2.344 -9.611 1.00 0.00 C ATOM 598 CG LEU A 43 -0.331 3.800 -10.054 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.564 3.928 -11.552 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.295 4.691 -9.285 1.00 0.00 C ATOM 0 H LEU A 43 1.741 1.800 -8.689 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.527 2.961 -7.553 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.232 1.740 -10.178 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.476 2.001 -9.882 1.00 0.00 H new ATOM 0 HG LEU A 43 0.686 4.126 -9.836 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.456 4.971 -11.849 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.166 3.321 -12.087 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.569 3.584 -11.795 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.177 5.724 -9.614 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.319 4.366 -9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.081 4.623 -8.218 1.00 0.00 H new ATOM 612 N GLU A 44 -0.629 -0.296 -7.734 1.00 0.00 N ATOM 613 CA GLU A 44 -1.382 -1.477 -7.328 1.00 0.00 C ATOM 614 C GLU A 44 -1.664 -1.454 -5.829 1.00 0.00 C ATOM 615 O GLU A 44 -2.731 -1.874 -5.380 1.00 0.00 O ATOM 616 CB GLU A 44 -0.614 -2.749 -7.694 1.00 0.00 C ATOM 617 CG GLU A 44 -1.305 -4.026 -7.248 1.00 0.00 C ATOM 618 CD GLU A 44 -0.571 -5.274 -7.698 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.481 -5.589 -7.103 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.047 -5.936 -8.644 1.00 0.00 O ATOM 0 H GLU A 44 0.316 -0.491 -8.064 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.334 -1.470 -7.859 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.473 -2.780 -8.774 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.378 -2.707 -7.244 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.387 -4.030 -6.161 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.320 -4.043 -7.645 1.00 0.00 H new ATOM 627 N CYS A 45 -0.700 -0.960 -5.059 1.00 0.00 N ATOM 628 CA CYS A 45 -0.843 -0.882 -3.610 1.00 0.00 C ATOM 629 C CYS A 45 -1.950 0.095 -3.224 1.00 0.00 C ATOM 630 O CYS A 45 -2.676 -0.123 -2.254 1.00 0.00 O ATOM 631 CB CYS A 45 0.478 -0.453 -2.969 1.00 0.00 C ATOM 632 SG CYS A 45 1.844 -1.632 -3.221 1.00 0.00 S ATOM 0 H CYS A 45 0.189 -0.608 -5.414 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.113 -1.872 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.769 0.516 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.323 -0.316 -1.899 1.00 0.00 H new ATOM 0 HG CYS A 45 2.975 -0.991 -3.228 1.00 0.00 H new ATOM 637 N LYS A 46 -2.072 1.174 -3.990 1.00 0.00 N ATOM 638 CA LYS A 46 -3.090 2.186 -3.731 1.00 0.00 C ATOM 639 C LYS A 46 -4.478 1.557 -3.672 1.00 0.00 C ATOM 640 O LYS A 46 -5.126 1.557 -2.626 1.00 0.00 O ATOM 641 CB LYS A 46 -3.052 3.266 -4.814 1.00 0.00 C ATOM 642 CG LYS A 46 -4.259 4.188 -4.796 1.00 0.00 C ATOM 643 CD LYS A 46 -3.931 5.547 -5.391 1.00 0.00 C ATOM 644 CE LYS A 46 -4.922 5.933 -6.479 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.294 6.788 -7.524 1.00 0.00 N ATOM 0 H LYS A 46 -1.478 1.370 -4.796 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.876 2.643 -2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.148 3.862 -4.689 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.986 2.787 -5.791 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.075 3.732 -5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.607 4.313 -3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.940 6.302 -4.604 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.923 5.530 -5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.324 5.031 -6.941 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.763 6.464 -6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.002 7.029 -8.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.933 7.661 -7.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.508 6.272 -7.968 1.00 0.00 H new ATOM 659 N ALA A 47 -4.929 1.022 -4.802 1.00 0.00 N ATOM 660 CA ALA A 47 -6.239 0.388 -4.878 1.00 0.00 C ATOM 661 C ALA A 47 -6.319 -0.818 -3.948 1.00 0.00 C ATOM 662 O ALA A 47 -7.394 -1.168 -3.459 1.00 0.00 O ATOM 663 CB ALA A 47 -6.543 -0.027 -6.310 1.00 0.00 C ATOM 0 H ALA A 47 -4.406 1.015 -5.678 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.986 1.114 -4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.525 -0.499 -6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.536 0.853 -6.953 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.786 -0.733 -6.653 1.00 0.00 H new ATOM 669 N LYS A 48 -5.176 -1.451 -3.706 1.00 0.00 N ATOM 670 CA LYS A 48 -5.116 -2.617 -2.834 1.00 0.00 C ATOM 671 C LYS A 48 -5.553 -2.261 -1.417 1.00 0.00 C ATOM 672 O LYS A 48 -6.080 -3.102 -0.689 1.00 0.00 O ATOM 673 CB LYS A 48 -3.697 -3.191 -2.813 1.00 0.00 C ATOM 674 CG LYS A 48 -3.531 -4.434 -3.670 1.00 0.00 C ATOM 675 CD LYS A 48 -2.362 -5.283 -3.200 1.00 0.00 C ATOM 676 CE LYS A 48 -2.697 -6.032 -1.919 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.350 -7.477 -2.014 1.00 0.00 N ATOM 0 H LYS A 48 -4.278 -1.175 -4.102 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.800 -3.369 -3.227 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.000 -2.427 -3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.426 -3.430 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.447 -5.024 -3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.376 -4.143 -4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.092 -5.996 -3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.492 -4.647 -3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.158 -5.583 -1.085 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.761 -5.927 -1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.594 -7.952 -1.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.883 -7.912 -2.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.331 -7.578 -2.193 1.00 0.00 H new ATOM 691 N HIS A 49 -5.332 -1.008 -1.032 1.00 0.00 N ATOM 692 CA HIS A 49 -5.705 -0.539 0.298 1.00 0.00 C ATOM 693 C HIS A 49 -7.092 0.096 0.281 1.00 0.00 C ATOM 694 O HIS A 49 -7.877 -0.077 1.214 1.00 0.00 O ATOM 695 CB HIS A 49 -4.677 0.468 0.814 1.00 0.00 C ATOM 696 CG HIS A 49 -5.087 1.143 2.086 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.804 0.631 3.335 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.760 2.298 2.298 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.288 1.441 4.260 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.872 2.461 3.657 1.00 0.00 N ATOM 0 H HIS A 49 -4.896 -0.299 -1.622 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.727 -1.400 0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.728 -0.043 0.973 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.507 1.225 0.049 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.139 2.967 1.539 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.218 1.294 5.328 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.331 3.242 4.125 1.00 0.00 H new ATOM 708 N LEU A 50 -7.388 0.831 -0.785 1.00 0.00 N ATOM 709 CA LEU A 50 -8.680 1.493 -0.924 1.00 0.00 C ATOM 710 C LEU A 50 -9.817 0.475 -0.919 1.00 0.00 C ATOM 711 O LEU A 50 -10.747 0.571 -0.118 1.00 0.00 O ATOM 712 CB LEU A 50 -8.720 2.313 -2.215 1.00 0.00 C ATOM 713 CG LEU A 50 -7.768 3.508 -2.281 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.002 4.307 -3.554 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.938 4.393 -1.055 1.00 0.00 C ATOM 0 H LEU A 50 -6.750 0.984 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.811 2.161 -0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.497 1.649 -3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.737 2.676 -2.360 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.745 3.133 -2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.316 5.153 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.829 3.669 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.029 4.672 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.253 5.238 -1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.964 4.760 -1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.720 3.816 -0.157 1.00 0.00 H new ATOM 727 N LEU A 51 -9.734 -0.500 -1.818 1.00 0.00 N ATOM 728 CA LEU A 51 -10.754 -1.538 -1.916 1.00 0.00 C ATOM 729 C LEU A 51 -10.808 -2.371 -0.640 1.00 0.00 C ATOM 730 O LEU A 51 -11.773 -3.097 -0.402 1.00 0.00 O ATOM 731 CB LEU A 51 -10.475 -2.442 -3.118 1.00 0.00 C ATOM 732 CG LEU A 51 -9.847 -3.801 -2.803 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.787 -4.663 -4.055 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.458 -3.622 -2.210 1.00 0.00 C ATOM 0 H LEU A 51 -8.971 -0.593 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.720 -1.052 -2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.414 -2.611 -3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.816 -1.909 -3.803 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.472 -4.307 -2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.338 -5.626 -3.813 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.796 -4.819 -4.438 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.185 -4.162 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.027 -4.599 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.823 -3.096 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.527 -3.043 -1.289 1.00 0.00 H new ATOM 746 N GLN A 52 -9.767 -2.259 0.179 1.00 0.00 N ATOM 747 CA GLN A 52 -9.697 -3.001 1.432 1.00 0.00 C ATOM 748 C GLN A 52 -10.305 -2.196 2.576 1.00 0.00 C ATOM 749 O GLN A 52 -10.741 -2.757 3.581 1.00 0.00 O ATOM 750 CB GLN A 52 -8.246 -3.357 1.758 1.00 0.00 C ATOM 751 CG GLN A 52 -7.821 -4.719 1.233 1.00 0.00 C ATOM 752 CD GLN A 52 -7.850 -5.792 2.303 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.647 -6.729 2.238 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.979 -5.662 3.297 1.00 0.00 N ATOM 0 H GLN A 52 -8.961 -1.661 -0.003 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.271 -3.920 1.313 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.590 -2.594 1.338 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.109 -3.335 2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.479 -5.010 0.414 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.814 -4.648 0.823 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.336 -4.870 3.312 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.953 -6.354 4.046 1.00 0.00 H new ATOM 763 N VAL A 53 -10.330 -0.876 2.416 1.00 0.00 N ATOM 764 CA VAL A 53 -10.885 0.007 3.435 1.00 0.00 C ATOM 765 C VAL A 53 -12.400 0.112 3.305 1.00 0.00 C ATOM 766 O VAL A 53 -13.100 0.395 4.278 1.00 0.00 O ATOM 767 CB VAL A 53 -10.274 1.418 3.348 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.926 2.345 4.363 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.768 1.360 3.557 1.00 0.00 C ATOM 0 H VAL A 53 -9.972 -0.395 1.591 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.636 -0.430 4.402 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.464 1.817 2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.482 3.338 4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.995 2.410 4.162 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.769 1.953 5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.353 2.366 3.492 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.553 0.941 4.540 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.318 0.731 2.789 1.00 0.00 H new