USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 413 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 30 SER OG : rot 111:sc= 1.2 USER MOD Set 1.2: A 72 THR OG1 : rot -111:sc= 1 USER MOD Set 2.1: A 25 GLN :FLIP amide:sc= -10.7! C(o=-12!,f=-11!) USER MOD Set 2.2: A 68 GLN :FLIP amide:sc= -0.162 F(o=-12,f=-11) USER MOD Single : A 18 TYR OH : rot -118:sc= 0.00783 USER MOD Single : A 19 GLN : amide:sc= -15.5! C(o=-15!,f=-20!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -103:sc= 0.0826 USER MOD Single : A 47 THR OG1 : rot 150:sc= 0.584 USER MOD Single : A 48 LYS NZ :NH3+ -139:sc= -0.193 (180deg=-1.22) USER MOD Single : A 52 GLN : amide:sc= 0.131 K(o=0.13,f=-7.6!) USER MOD Single : A 54 CYS SG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc=-0.00807 USER MOD Single : A 59 LYS NZ :NH3+ -143:sc= -1.2! (180deg=-1.27!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= -0.0944 K(o=-0.094,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 239 N TYR A 18 -0.379 -9.456 2.345 1.00 0.00 N ATOM 240 CA TYR A 18 0.161 -8.264 3.065 1.00 0.00 C ATOM 241 C TYR A 18 1.610 -8.029 2.633 1.00 0.00 C ATOM 242 O TYR A 18 2.434 -8.921 2.682 1.00 0.00 O ATOM 243 CB TYR A 18 0.083 -8.594 4.553 1.00 0.00 C ATOM 244 CG TYR A 18 -1.231 -8.113 5.139 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.214 -7.534 4.318 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.462 -8.239 6.515 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.420 -7.090 4.873 1.00 0.00 C ATOM 248 CE2 TYR A 18 -2.669 -7.794 7.068 1.00 0.00 C ATOM 249 CZ TYR A 18 -3.648 -7.220 6.248 1.00 0.00 C ATOM 250 OH TYR A 18 -4.837 -6.783 6.793 1.00 0.00 O ATOM 0 HA TYR A 18 -0.402 -7.357 2.843 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.180 -9.670 4.698 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.915 -8.126 5.079 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.039 -7.431 3.257 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.708 -8.680 7.150 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.175 -6.647 4.240 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.845 -7.894 8.129 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.657 -6.073 7.444 1.00 0.00 H new ATOM 260 N GLN A 19 1.924 -6.840 2.202 1.00 0.00 N ATOM 261 CA GLN A 19 3.315 -6.552 1.756 1.00 0.00 C ATOM 262 C GLN A 19 4.324 -7.082 2.778 1.00 0.00 C ATOM 263 O GLN A 19 4.248 -6.789 3.955 1.00 0.00 O ATOM 264 CB GLN A 19 3.388 -5.024 1.645 1.00 0.00 C ATOM 265 CG GLN A 19 4.807 -4.538 1.928 1.00 0.00 C ATOM 266 CD GLN A 19 5.630 -4.635 0.647 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.232 -3.669 0.222 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.683 -5.768 0.010 1.00 0.00 N ATOM 0 H GLN A 19 1.277 -6.054 2.139 1.00 0.00 H new ATOM 0 HA GLN A 19 3.556 -7.035 0.809 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.081 -4.710 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.693 -4.568 2.350 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.788 -3.509 2.286 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.262 -5.141 2.714 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.177 -6.578 0.368 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.230 -5.846 -0.847 1.00 0.00 H new ATOM 277 N LYS A 20 5.278 -7.848 2.328 1.00 0.00 N ATOM 278 CA LYS A 20 6.309 -8.392 3.260 1.00 0.00 C ATOM 279 C LYS A 20 7.543 -7.488 3.232 1.00 0.00 C ATOM 280 O LYS A 20 8.149 -7.210 4.248 1.00 0.00 O ATOM 281 CB LYS A 20 6.645 -9.782 2.719 1.00 0.00 C ATOM 282 CG LYS A 20 6.723 -10.778 3.878 1.00 0.00 C ATOM 283 CD LYS A 20 5.324 -10.998 4.457 1.00 0.00 C ATOM 284 CE LYS A 20 5.348 -12.194 5.412 1.00 0.00 C ATOM 285 NZ LYS A 20 4.177 -11.994 6.310 1.00 0.00 N ATOM 0 H LYS A 20 5.390 -8.123 1.352 1.00 0.00 H new ATOM 0 HA LYS A 20 5.962 -8.440 4.292 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.885 -10.099 2.004 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.594 -9.756 2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.137 -11.724 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.393 -10.401 4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.993 -10.104 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.610 -11.176 3.653 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.272 -13.135 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.279 -12.228 5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.127 -12.776 6.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.280 -11.094 6.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.305 -11.973 5.744 1.00 0.00 H new ATOM 299 N ARG A 21 7.907 -7.019 2.071 1.00 0.00 N ATOM 300 CA ARG A 21 9.090 -6.119 1.959 1.00 0.00 C ATOM 301 C ARG A 21 8.666 -4.679 2.215 1.00 0.00 C ATOM 302 O ARG A 21 7.504 -4.343 2.126 1.00 0.00 O ATOM 303 CB ARG A 21 9.578 -6.284 0.519 1.00 0.00 C ATOM 304 CG ARG A 21 10.380 -7.581 0.396 1.00 0.00 C ATOM 305 CD ARG A 21 9.768 -8.459 -0.698 1.00 0.00 C ATOM 306 NE ARG A 21 9.038 -9.531 0.033 1.00 0.00 N ATOM 307 CZ ARG A 21 9.533 -10.737 0.092 1.00 0.00 C ATOM 308 NH1 ARG A 21 9.716 -11.422 -1.003 1.00 0.00 N ATOM 309 NH2 ARG A 21 9.846 -11.258 1.247 1.00 0.00 N ATOM 0 H ARG A 21 7.434 -7.221 1.190 1.00 0.00 H new ATOM 0 HA ARG A 21 9.869 -6.361 2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.729 -6.303 -0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.197 -5.433 0.234 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.420 -7.357 0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.379 -8.113 1.347 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.094 -7.885 -1.334 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.538 -8.877 -1.346 1.00 0.00 H new ATOM 0 HE ARG A 21 8.149 -9.322 0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.472 -11.015 -1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.103 -12.365 -0.956 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.704 -10.723 2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.233 -12.201 1.293 1.00 0.00 H new ATOM 323 N PRO A 22 9.630 -3.872 2.526 1.00 0.00 N ATOM 324 CA PRO A 22 9.362 -2.446 2.795 1.00 0.00 C ATOM 325 C PRO A 22 8.994 -1.718 1.507 1.00 0.00 C ATOM 326 O PRO A 22 9.584 -1.925 0.465 1.00 0.00 O ATOM 327 CB PRO A 22 10.671 -1.934 3.370 1.00 0.00 C ATOM 328 CG PRO A 22 11.716 -2.880 2.861 1.00 0.00 C ATOM 329 CD PRO A 22 11.046 -4.211 2.656 1.00 0.00 C ATOM 0 HA PRO A 22 8.523 -2.287 3.473 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.872 -0.913 3.046 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.646 -1.923 4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.143 -2.516 1.927 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.536 -2.967 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.420 -4.714 1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.221 -4.881 3.498 1.00 0.00 H new ATOM 337 N LEU A 23 8.008 -0.879 1.580 1.00 0.00 N ATOM 338 CA LEU A 23 7.564 -0.134 0.373 1.00 0.00 C ATOM 339 C LEU A 23 7.644 1.377 0.603 1.00 0.00 C ATOM 340 O LEU A 23 7.165 1.885 1.596 1.00 0.00 O ATOM 341 CB LEU A 23 6.123 -0.575 0.164 1.00 0.00 C ATOM 342 CG LEU A 23 6.051 -1.427 -1.093 1.00 0.00 C ATOM 343 CD1 LEU A 23 4.691 -2.124 -1.166 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.236 -0.528 -2.318 1.00 0.00 C ATOM 0 H LEU A 23 7.484 -0.674 2.431 1.00 0.00 H new ATOM 0 HA LEU A 23 8.191 -0.340 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.773 -1.143 1.026 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.472 0.294 0.069 1.00 0.00 H new ATOM 0 HG LEU A 23 6.837 -2.182 -1.070 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.643 -2.734 -2.068 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.561 -2.760 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.899 -1.375 -1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.186 -1.132 -3.224 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.448 0.224 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.207 -0.035 -2.264 1.00 0.00 H new ATOM 356 N PRO A 24 8.256 2.041 -0.340 1.00 0.00 N ATOM 357 CA PRO A 24 8.414 3.509 -0.262 1.00 0.00 C ATOM 358 C PRO A 24 7.108 4.213 -0.634 1.00 0.00 C ATOM 359 O PRO A 24 6.183 3.610 -1.141 1.00 0.00 O ATOM 360 CB PRO A 24 9.497 3.808 -1.293 1.00 0.00 C ATOM 361 CG PRO A 24 9.432 2.677 -2.273 1.00 0.00 C ATOM 362 CD PRO A 24 8.855 1.483 -1.555 1.00 0.00 C ATOM 0 HA PRO A 24 8.672 3.855 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.319 4.765 -1.784 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.480 3.867 -0.825 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.811 2.946 -3.128 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.425 2.448 -2.660 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.111 0.973 -2.167 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.627 0.751 -1.317 1.00 0.00 H new ATOM 370 N GLN A 25 7.029 5.486 -0.377 1.00 0.00 N ATOM 371 CA GLN A 25 5.795 6.251 -0.700 1.00 0.00 C ATOM 372 C GLN A 25 5.965 7.029 -2.006 1.00 0.00 C ATOM 373 O GLN A 25 5.220 6.851 -2.949 1.00 0.00 O ATOM 374 CB GLN A 25 5.629 7.213 0.474 1.00 0.00 C ATOM 375 CG GLN A 25 4.719 8.373 0.059 1.00 0.00 C ATOM 376 CD GLN A 25 3.745 8.692 1.193 1.00 0.00 C ATOM 377 OE1 GLN A 25 2.619 8.040 1.267 1.00 0.00 O flip ATOM 378 NE2 GLN A 25 4.012 9.543 2.018 1.00 0.00 N flip ATOM 0 H GLN A 25 7.775 6.036 0.048 1.00 0.00 H new ATOM 0 HA GLN A 25 4.930 5.602 -0.837 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.202 6.690 1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.601 7.593 0.787 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.318 9.252 -0.177 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.168 8.111 -0.844 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.894 10.052 1.958 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.354 9.748 2.770 1.00 0.00 H new ATOM 387 N VAL A 26 6.938 7.895 -2.065 1.00 0.00 N ATOM 388 CA VAL A 26 7.159 8.690 -3.296 1.00 0.00 C ATOM 389 C VAL A 26 7.136 7.783 -4.529 1.00 0.00 C ATOM 390 O VAL A 26 6.911 8.230 -5.636 1.00 0.00 O ATOM 391 CB VAL A 26 8.537 9.302 -3.093 1.00 0.00 C ATOM 392 CG1 VAL A 26 9.118 9.703 -4.441 1.00 0.00 C ATOM 393 CG2 VAL A 26 8.423 10.535 -2.194 1.00 0.00 C ATOM 0 H VAL A 26 7.592 8.084 -1.306 1.00 0.00 H new ATOM 0 HA VAL A 26 6.389 9.444 -3.461 1.00 0.00 H new ATOM 0 HB VAL A 26 9.193 8.571 -2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.105 10.142 -4.296 1.00 0.00 H new ATOM 0 HG12 VAL A 26 9.202 8.822 -5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.463 10.433 -4.917 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.411 10.972 -2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.767 11.268 -2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.010 10.244 -1.228 1.00 0.00 H new ATOM 403 N LEU A 27 7.367 6.513 -4.347 1.00 0.00 N ATOM 404 CA LEU A 27 7.362 5.580 -5.510 1.00 0.00 C ATOM 405 C LEU A 27 5.927 5.187 -5.876 1.00 0.00 C ATOM 406 O LEU A 27 5.616 4.950 -7.026 1.00 0.00 O ATOM 407 CB LEU A 27 8.149 4.358 -5.038 1.00 0.00 C ATOM 408 CG LEU A 27 9.318 4.106 -5.989 1.00 0.00 C ATOM 409 CD1 LEU A 27 10.450 5.088 -5.681 1.00 0.00 C ATOM 410 CD2 LEU A 27 9.824 2.673 -5.804 1.00 0.00 C ATOM 0 H LEU A 27 7.559 6.080 -3.444 1.00 0.00 H new ATOM 0 HA LEU A 27 7.800 6.031 -6.400 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.519 4.519 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.499 3.484 -5.005 1.00 0.00 H new ATOM 0 HG LEU A 27 8.986 4.247 -7.017 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.283 4.907 -6.360 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.091 6.109 -5.811 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.783 4.948 -4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.658 2.491 -6.482 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.156 2.534 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.019 1.972 -6.023 1.00 0.00 H new ATOM 422 N LEU A 28 5.055 5.109 -4.910 1.00 0.00 N ATOM 423 CA LEU A 28 3.648 4.724 -5.209 1.00 0.00 C ATOM 424 C LEU A 28 2.779 5.967 -5.411 1.00 0.00 C ATOM 425 O LEU A 28 3.167 7.067 -5.077 1.00 0.00 O ATOM 426 CB LEU A 28 3.182 3.954 -3.979 1.00 0.00 C ATOM 427 CG LEU A 28 4.207 2.875 -3.625 1.00 0.00 C ATOM 428 CD1 LEU A 28 3.994 2.422 -2.180 1.00 0.00 C ATOM 429 CD2 LEU A 28 4.030 1.680 -4.565 1.00 0.00 C ATOM 0 H LEU A 28 5.256 5.295 -3.927 1.00 0.00 H new ATOM 0 HA LEU A 28 3.574 4.134 -6.122 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.053 4.636 -3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.211 3.497 -4.171 1.00 0.00 H new ATOM 0 HG LEU A 28 5.213 3.279 -3.733 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.725 1.653 -1.928 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.117 3.273 -1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.988 2.017 -2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.759 0.909 -4.315 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.023 1.276 -4.455 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.181 2.002 -5.595 1.00 0.00 H new ATOM 441 N SER A 29 1.603 5.799 -5.956 1.00 0.00 N ATOM 442 CA SER A 29 0.715 6.976 -6.173 1.00 0.00 C ATOM 443 C SER A 29 -0.297 7.112 -5.032 1.00 0.00 C ATOM 444 O SER A 29 -0.217 8.014 -4.221 1.00 0.00 O ATOM 445 CB SER A 29 -0.001 6.702 -7.492 1.00 0.00 C ATOM 446 OG SER A 29 -0.781 7.835 -7.847 1.00 0.00 O ATOM 0 H SER A 29 1.222 4.903 -6.258 1.00 0.00 H new ATOM 0 HA SER A 29 1.280 7.908 -6.201 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.726 6.486 -8.275 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.638 5.823 -7.397 1.00 0.00 H new ATOM 0 HG SER A 29 -1.241 7.663 -8.695 1.00 0.00 H new ATOM 452 N SER A 30 -1.254 6.229 -4.968 1.00 0.00 N ATOM 453 CA SER A 30 -2.279 6.315 -3.885 1.00 0.00 C ATOM 454 C SER A 30 -2.618 4.922 -3.349 1.00 0.00 C ATOM 455 O SER A 30 -1.862 3.985 -3.506 1.00 0.00 O ATOM 456 CB SER A 30 -3.504 6.941 -4.550 1.00 0.00 C ATOM 457 OG SER A 30 -3.908 6.130 -5.647 1.00 0.00 O ATOM 0 H SER A 30 -1.373 5.451 -5.617 1.00 0.00 H new ATOM 0 HA SER A 30 -1.926 6.900 -3.036 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.317 7.031 -3.830 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.271 7.949 -4.894 1.00 0.00 H new ATOM 0 HG SER A 30 -4.762 5.697 -5.437 1.00 0.00 H new ATOM 463 N TRP A 31 -3.751 4.782 -2.714 1.00 0.00 N ATOM 464 CA TRP A 31 -4.148 3.452 -2.164 1.00 0.00 C ATOM 465 C TRP A 31 -5.661 3.398 -1.963 1.00 0.00 C ATOM 466 O TRP A 31 -6.341 4.403 -2.012 1.00 0.00 O ATOM 467 CB TRP A 31 -3.448 3.349 -0.810 1.00 0.00 C ATOM 468 CG TRP A 31 -4.007 4.383 0.108 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.783 5.708 -0.009 1.00 0.00 C ATOM 470 CD2 TRP A 31 -4.872 4.212 1.267 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.448 6.367 1.008 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.137 5.488 1.821 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.446 3.087 1.887 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -5.942 5.642 2.950 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.258 3.240 3.023 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.506 4.514 3.553 1.00 0.00 C ATOM 0 H TRP A 31 -4.421 5.534 -2.552 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.873 2.638 -2.835 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.591 2.354 -0.388 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.374 3.493 -0.930 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.182 6.178 -0.773 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.432 7.378 1.142 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.261 2.101 1.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.128 6.626 3.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.694 2.370 3.491 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.132 4.624 4.426 1.00 0.00 H new ATOM 487 N TYR A 32 -6.191 2.235 -1.714 1.00 0.00 N ATOM 488 CA TYR A 32 -7.659 2.123 -1.485 1.00 0.00 C ATOM 489 C TYR A 32 -7.965 0.893 -0.623 1.00 0.00 C ATOM 490 O TYR A 32 -7.406 -0.166 -0.824 1.00 0.00 O ATOM 491 CB TYR A 32 -8.291 2.028 -2.880 1.00 0.00 C ATOM 492 CG TYR A 32 -8.198 0.623 -3.419 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.937 -0.403 -2.827 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.384 0.353 -4.524 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.862 -1.704 -3.335 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.310 -0.946 -5.037 1.00 0.00 C ATOM 497 CZ TYR A 32 -8.049 -1.976 -4.442 1.00 0.00 C ATOM 498 OH TYR A 32 -7.978 -3.259 -4.948 1.00 0.00 O ATOM 0 H TYR A 32 -5.673 1.358 -1.659 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.064 2.978 -0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.336 2.335 -2.832 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.788 2.716 -3.559 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.567 -0.192 -1.976 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.813 1.148 -4.981 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.431 -2.498 -2.874 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.683 -1.155 -5.891 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.370 -3.274 -5.717 1.00 0.00 H new ATOM 508 N PRO A 33 -8.832 1.096 0.332 1.00 0.00 N ATOM 509 CA PRO A 33 -9.216 0.013 1.274 1.00 0.00 C ATOM 510 C PRO A 33 -10.007 -1.088 0.562 1.00 0.00 C ATOM 511 O PRO A 33 -10.619 -0.865 -0.463 1.00 0.00 O ATOM 512 CB PRO A 33 -10.080 0.729 2.307 1.00 0.00 C ATOM 513 CG PRO A 33 -10.605 1.924 1.592 1.00 0.00 C ATOM 514 CD PRO A 33 -9.537 2.346 0.622 1.00 0.00 C ATOM 0 HA PRO A 33 -8.354 -0.488 1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.890 0.090 2.659 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.497 1.015 3.182 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.532 1.687 1.069 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.831 2.727 2.293 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.964 2.786 -0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -8.871 3.092 1.056 1.00 0.00 H new ATOM 522 N THR A 34 -9.998 -2.276 1.100 1.00 0.00 N ATOM 523 CA THR A 34 -10.745 -3.395 0.454 1.00 0.00 C ATOM 524 C THR A 34 -11.969 -3.766 1.295 1.00 0.00 C ATOM 525 O THR A 34 -12.275 -3.124 2.280 1.00 0.00 O ATOM 526 CB THR A 34 -9.756 -4.567 0.399 1.00 0.00 C ATOM 527 OG1 THR A 34 -10.081 -5.504 1.416 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.324 -4.063 0.609 1.00 0.00 C ATOM 0 H THR A 34 -9.506 -2.522 1.959 1.00 0.00 H new ATOM 0 HA THR A 34 -11.107 -3.126 -0.538 1.00 0.00 H new ATOM 0 HB THR A 34 -9.823 -5.043 -0.579 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.448 -5.413 2.159 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.632 -4.904 0.568 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.072 -3.347 -0.173 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.248 -3.578 1.582 1.00 0.00 H new ATOM 640 N GLY A 42 -7.971 -5.287 4.041 1.00 0.00 N ATOM 641 CA GLY A 42 -6.783 -4.496 4.472 1.00 0.00 C ATOM 642 C GLY A 42 -6.632 -3.267 3.577 1.00 0.00 C ATOM 643 O GLY A 42 -7.603 -2.663 3.165 1.00 0.00 O ATOM 0 HA2 GLY A 42 -6.896 -4.189 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.885 -5.111 4.417 1.00 0.00 H new ATOM 647 N VAL A 43 -5.422 -2.890 3.269 1.00 0.00 N ATOM 648 CA VAL A 43 -5.216 -1.701 2.396 1.00 0.00 C ATOM 649 C VAL A 43 -4.312 -2.060 1.219 1.00 0.00 C ATOM 650 O VAL A 43 -3.279 -2.680 1.379 1.00 0.00 O ATOM 651 CB VAL A 43 -4.546 -0.652 3.289 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.626 0.235 2.446 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.620 0.225 3.932 1.00 0.00 C ATOM 0 H VAL A 43 -4.569 -3.353 3.583 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.153 -1.334 1.977 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.964 -1.158 4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.152 0.979 3.086 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.859 -0.380 1.975 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.211 0.738 1.676 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.146 0.973 4.568 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.197 0.724 3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.284 -0.395 4.534 1.00 0.00 H new ATOM 663 N ILE A 44 -4.684 -1.653 0.041 1.00 0.00 N ATOM 664 CA ILE A 44 -3.837 -1.946 -1.145 1.00 0.00 C ATOM 665 C ILE A 44 -3.299 -0.628 -1.701 1.00 0.00 C ATOM 666 O ILE A 44 -3.982 0.377 -1.704 1.00 0.00 O ATOM 667 CB ILE A 44 -4.751 -2.661 -2.154 1.00 0.00 C ATOM 668 CG1 ILE A 44 -4.274 -2.375 -3.586 1.00 0.00 C ATOM 669 CG2 ILE A 44 -6.198 -2.189 -1.992 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.719 -0.976 -4.023 1.00 0.00 C ATOM 0 H ILE A 44 -5.538 -1.130 -0.153 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.978 -2.575 -0.910 1.00 0.00 H new ATOM 0 HB ILE A 44 -4.706 -3.733 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.188 -2.452 -3.637 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -4.679 -3.123 -4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.832 -2.705 -2.713 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.542 -2.412 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.252 -1.114 -2.165 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.375 -0.786 -5.040 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.807 -0.914 -3.991 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.293 -0.232 -3.350 1.00 0.00 H new ATOM 682 N PHE A 45 -2.077 -0.613 -2.147 1.00 0.00 N ATOM 683 CA PHE A 45 -1.500 0.650 -2.671 1.00 0.00 C ATOM 684 C PHE A 45 -1.330 0.577 -4.188 1.00 0.00 C ATOM 685 O PHE A 45 -0.960 -0.441 -4.734 1.00 0.00 O ATOM 686 CB PHE A 45 -0.129 0.748 -2.006 1.00 0.00 C ATOM 687 CG PHE A 45 -0.282 1.058 -0.538 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.503 2.375 -0.119 1.00 0.00 C ATOM 689 CD2 PHE A 45 -0.191 0.028 0.408 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.636 2.662 1.245 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.322 0.317 1.769 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.545 1.631 2.189 1.00 0.00 C ATOM 0 H PHE A 45 -1.454 -1.420 -2.171 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.138 1.508 -2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.412 -0.190 -2.132 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.463 1.525 -2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.571 3.169 -0.847 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.020 -0.988 0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.809 3.678 1.569 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.251 -0.477 2.498 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.647 1.852 3.241 1.00 0.00 H new ATOM 702 N LEU A 46 -1.574 1.656 -4.872 1.00 0.00 N ATOM 703 CA LEU A 46 -1.399 1.649 -6.348 1.00 0.00 C ATOM 704 C LEU A 46 -0.184 2.500 -6.710 1.00 0.00 C ATOM 705 O LEU A 46 -0.095 3.659 -6.353 1.00 0.00 O ATOM 706 CB LEU A 46 -2.679 2.264 -6.916 1.00 0.00 C ATOM 707 CG LEU A 46 -3.483 1.193 -7.658 1.00 0.00 C ATOM 708 CD1 LEU A 46 -3.445 -0.119 -6.873 1.00 0.00 C ATOM 709 CD2 LEU A 46 -4.933 1.658 -7.804 1.00 0.00 C ATOM 0 H LEU A 46 -1.887 2.542 -4.474 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.234 0.648 -6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.278 2.689 -6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.431 3.081 -7.594 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.048 1.034 -8.645 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -4.019 -0.878 -7.405 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.412 -0.451 -6.769 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.877 0.036 -5.884 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.508 0.897 -8.332 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.365 1.818 -6.816 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.961 2.590 -8.368 1.00 0.00 H new ATOM 721 N THR A 47 0.757 1.929 -7.402 1.00 0.00 N ATOM 722 CA THR A 47 1.978 2.698 -7.775 1.00 0.00 C ATOM 723 C THR A 47 1.602 3.928 -8.594 1.00 0.00 C ATOM 724 O THR A 47 0.519 4.460 -8.471 1.00 0.00 O ATOM 725 CB THR A 47 2.818 1.733 -8.617 1.00 0.00 C ATOM 726 OG1 THR A 47 2.127 1.432 -9.825 1.00 0.00 O ATOM 727 CG2 THR A 47 3.058 0.444 -7.828 1.00 0.00 C ATOM 0 H THR A 47 0.736 0.962 -7.727 1.00 0.00 H new ATOM 0 HA THR A 47 2.520 3.053 -6.899 1.00 0.00 H new ATOM 0 HB THR A 47 3.776 2.196 -8.854 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.776 1.248 -10.536 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.656 -0.243 -8.427 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.588 0.676 -6.904 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.101 -0.020 -7.590 1.00 0.00 H new ATOM 735 N LYS A 48 2.493 4.371 -9.436 1.00 0.00 N ATOM 736 CA LYS A 48 2.203 5.553 -10.291 1.00 0.00 C ATOM 737 C LYS A 48 2.017 5.077 -11.731 1.00 0.00 C ATOM 738 O LYS A 48 1.937 5.858 -12.658 1.00 0.00 O ATOM 739 CB LYS A 48 3.438 6.446 -10.171 1.00 0.00 C ATOM 740 CG LYS A 48 3.337 7.295 -8.903 1.00 0.00 C ATOM 741 CD LYS A 48 3.045 8.747 -9.283 1.00 0.00 C ATOM 742 CE LYS A 48 4.359 9.528 -9.365 1.00 0.00 C ATOM 743 NZ LYS A 48 4.848 9.606 -7.960 1.00 0.00 N ATOM 0 H LYS A 48 3.417 3.961 -9.569 1.00 0.00 H new ATOM 0 HA LYS A 48 1.301 6.088 -9.995 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.340 5.834 -10.140 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.520 7.090 -11.046 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.547 6.911 -8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.267 7.236 -8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.526 8.786 -10.241 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.385 9.202 -8.544 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.080 9.021 -10.007 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.202 10.522 -9.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.232 10.555 -7.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.060 9.421 -7.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.594 8.897 -7.812 1.00 0.00 H new ATOM 757 N ARG A 49 1.958 3.787 -11.912 1.00 0.00 N ATOM 758 CA ARG A 49 1.789 3.216 -13.276 1.00 0.00 C ATOM 759 C ARG A 49 0.560 2.305 -13.318 1.00 0.00 C ATOM 760 O ARG A 49 -0.514 2.709 -13.716 1.00 0.00 O ATOM 761 CB ARG A 49 3.064 2.405 -13.505 1.00 0.00 C ATOM 762 CG ARG A 49 4.124 3.288 -14.164 1.00 0.00 C ATOM 763 CD ARG A 49 5.324 2.429 -14.573 1.00 0.00 C ATOM 764 NE ARG A 49 6.188 2.375 -13.362 1.00 0.00 N ATOM 765 CZ ARG A 49 6.476 1.224 -12.817 1.00 0.00 C ATOM 766 NH1 ARG A 49 5.580 0.277 -12.782 1.00 0.00 N ATOM 767 NH2 ARG A 49 7.662 1.022 -12.310 1.00 0.00 N ATOM 0 H ARG A 49 2.020 3.097 -11.164 1.00 0.00 H new ATOM 0 HA ARG A 49 1.640 3.981 -14.038 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.437 2.019 -12.556 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.850 1.543 -14.137 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.705 3.786 -15.038 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.441 4.070 -13.474 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.009 1.431 -14.879 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.855 2.868 -15.418 1.00 0.00 H new ATOM 0 HE ARG A 49 6.555 3.237 -12.958 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.654 0.436 -13.180 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.805 -0.622 -12.356 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.362 1.763 -12.340 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.888 0.123 -11.884 1.00 0.00 H new ATOM 781 N GLY A 50 0.714 1.076 -12.909 1.00 0.00 N ATOM 782 CA GLY A 50 -0.438 0.133 -12.922 1.00 0.00 C ATOM 783 C GLY A 50 -0.135 -1.052 -12.001 1.00 0.00 C ATOM 784 O GLY A 50 -0.711 -2.113 -12.129 1.00 0.00 O ATOM 0 H GLY A 50 1.591 0.684 -12.566 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.343 0.643 -12.592 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.623 -0.219 -13.937 1.00 0.00 H new ATOM 788 N ARG A 51 0.766 -0.876 -11.072 1.00 0.00 N ATOM 789 CA ARG A 51 1.104 -1.989 -10.139 1.00 0.00 C ATOM 790 C ARG A 51 0.380 -1.787 -8.807 1.00 0.00 C ATOM 791 O ARG A 51 0.369 -0.704 -8.255 1.00 0.00 O ATOM 792 CB ARG A 51 2.619 -1.902 -9.947 1.00 0.00 C ATOM 793 CG ARG A 51 3.318 -2.782 -10.985 1.00 0.00 C ATOM 794 CD ARG A 51 3.780 -4.083 -10.325 1.00 0.00 C ATOM 795 NE ARG A 51 3.154 -5.167 -11.134 1.00 0.00 N ATOM 796 CZ ARG A 51 3.656 -5.487 -12.296 1.00 0.00 C ATOM 797 NH1 ARG A 51 4.603 -6.382 -12.373 1.00 0.00 N ATOM 798 NH2 ARG A 51 3.209 -4.914 -13.379 1.00 0.00 N ATOM 0 H ARG A 51 1.282 -0.010 -10.919 1.00 0.00 H new ATOM 0 HA ARG A 51 0.802 -2.963 -10.525 1.00 0.00 H new ATOM 0 HB2 ARG A 51 2.950 -0.869 -10.049 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.888 -2.225 -8.941 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.638 -3.001 -11.808 1.00 0.00 H new ATOM 0 HG3 ARG A 51 4.172 -2.254 -11.409 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.867 -4.164 -10.330 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.461 -4.133 -9.284 1.00 0.00 H new ATOM 0 HE ARG A 51 2.334 -5.659 -10.780 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.950 -6.831 -11.526 1.00 0.00 H new ATOM 0 HH12 ARG A 51 4.996 -6.632 -13.281 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.468 -4.216 -13.318 1.00 0.00 H new ATOM 0 HH22 ARG A 51 3.601 -5.164 -14.287 1.00 0.00 H new ATOM 812 N GLN A 52 -0.237 -2.812 -8.289 1.00 0.00 N ATOM 813 CA GLN A 52 -0.968 -2.665 -7.005 1.00 0.00 C ATOM 814 C GLN A 52 -0.247 -3.407 -5.878 1.00 0.00 C ATOM 815 O GLN A 52 0.454 -4.376 -6.100 1.00 0.00 O ATOM 816 CB GLN A 52 -2.337 -3.292 -7.257 1.00 0.00 C ATOM 817 CG GLN A 52 -2.722 -3.135 -8.732 1.00 0.00 C ATOM 818 CD GLN A 52 -2.319 -4.393 -9.503 1.00 0.00 C ATOM 819 OE1 GLN A 52 -1.164 -4.771 -9.511 1.00 0.00 O ATOM 820 NE2 GLN A 52 -3.229 -5.060 -10.159 1.00 0.00 N ATOM 0 H GLN A 52 -0.265 -3.745 -8.701 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.038 -1.622 -6.697 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.317 -4.348 -6.988 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.086 -2.816 -6.624 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.795 -2.969 -8.823 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.227 -2.262 -9.157 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.198 -4.742 -10.152 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.971 -5.899 -10.679 1.00 0.00 H new ATOM 829 N VAL A 53 -0.426 -2.957 -4.668 1.00 0.00 N ATOM 830 CA VAL A 53 0.227 -3.617 -3.507 1.00 0.00 C ATOM 831 C VAL A 53 -0.801 -3.815 -2.388 1.00 0.00 C ATOM 832 O VAL A 53 -1.825 -3.166 -2.359 1.00 0.00 O ATOM 833 CB VAL A 53 1.324 -2.641 -3.074 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.545 -2.757 -1.569 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.625 -2.981 -3.806 1.00 0.00 C ATOM 0 H VAL A 53 -1.004 -2.150 -4.433 1.00 0.00 H new ATOM 0 HA VAL A 53 0.633 -4.600 -3.747 1.00 0.00 H new ATOM 0 HB VAL A 53 1.022 -1.623 -3.319 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.326 -2.062 -1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.619 -2.517 -1.046 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.848 -3.775 -1.323 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.407 -2.287 -3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.926 -3.999 -3.559 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.469 -2.899 -4.882 1.00 0.00 H new ATOM 845 N CYS A 54 -0.547 -4.707 -1.471 1.00 0.00 N ATOM 846 CA CYS A 54 -1.522 -4.934 -0.368 1.00 0.00 C ATOM 847 C CYS A 54 -0.793 -5.046 0.971 1.00 0.00 C ATOM 848 O CYS A 54 -0.010 -5.950 1.182 1.00 0.00 O ATOM 849 CB CYS A 54 -2.195 -6.258 -0.716 1.00 0.00 C ATOM 850 SG CYS A 54 -3.917 -6.224 -0.162 1.00 0.00 S ATOM 0 H CYS A 54 0.291 -5.287 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.237 -4.117 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.151 -6.429 -1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.665 -7.083 -0.241 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.491 -7.351 -0.461 1.00 0.00 H new ATOM 855 N ALA A 55 -1.038 -4.141 1.880 1.00 0.00 N ATOM 856 CA ALA A 55 -0.346 -4.217 3.195 1.00 0.00 C ATOM 857 C ALA A 55 -1.330 -3.933 4.333 1.00 0.00 C ATOM 858 O ALA A 55 -2.389 -3.372 4.128 1.00 0.00 O ATOM 859 CB ALA A 55 0.730 -3.137 3.130 1.00 0.00 C ATOM 0 H ALA A 55 -1.683 -3.358 1.769 1.00 0.00 H new ATOM 0 HA ALA A 55 0.075 -5.204 3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.290 -3.125 4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.408 -3.348 2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.261 -2.165 2.975 1.00 0.00 H new ATOM 865 N ASP A 56 -0.986 -4.317 5.532 1.00 0.00 N ATOM 866 CA ASP A 56 -1.897 -4.069 6.686 1.00 0.00 C ATOM 867 C ASP A 56 -1.776 -2.615 7.145 1.00 0.00 C ATOM 868 O ASP A 56 -0.702 -2.141 7.460 1.00 0.00 O ATOM 869 CB ASP A 56 -1.412 -5.019 7.782 1.00 0.00 C ATOM 870 CG ASP A 56 -2.489 -5.143 8.861 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.507 -4.484 8.735 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.277 -5.897 9.796 1.00 0.00 O ATOM 0 H ASP A 56 -0.113 -4.792 5.763 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.944 -4.239 6.434 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.192 -5.999 7.358 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.486 -4.645 8.219 1.00 0.00 H new ATOM 877 N LYS A 57 -2.868 -1.902 7.189 1.00 0.00 N ATOM 878 CA LYS A 57 -2.807 -0.477 7.629 1.00 0.00 C ATOM 879 C LYS A 57 -2.177 -0.379 9.022 1.00 0.00 C ATOM 880 O LYS A 57 -1.795 0.686 9.465 1.00 0.00 O ATOM 881 CB LYS A 57 -4.261 -0.009 7.660 1.00 0.00 C ATOM 882 CG LYS A 57 -4.512 0.955 6.499 1.00 0.00 C ATOM 883 CD LYS A 57 -4.252 2.391 6.958 1.00 0.00 C ATOM 884 CE LYS A 57 -5.447 3.272 6.585 1.00 0.00 C ATOM 885 NZ LYS A 57 -5.741 4.063 7.813 1.00 0.00 N ATOM 0 H LYS A 57 -3.797 -2.242 6.941 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.198 0.135 6.964 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.931 -0.865 7.587 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.475 0.484 8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.861 0.707 5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.539 0.856 6.146 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.091 2.416 8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.345 2.774 6.491 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.210 3.923 5.744 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.305 2.669 6.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.550 4.692 7.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.970 3.417 8.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.909 4.633 8.067 1.00 0.00 H new ATOM 899 N SER A 58 -2.062 -1.480 9.716 1.00 0.00 N ATOM 900 CA SER A 58 -1.453 -1.445 11.077 1.00 0.00 C ATOM 901 C SER A 58 0.073 -1.469 10.975 1.00 0.00 C ATOM 902 O SER A 58 0.764 -1.782 11.925 1.00 0.00 O ATOM 903 CB SER A 58 -1.962 -2.708 11.770 1.00 0.00 C ATOM 904 OG SER A 58 -1.057 -3.776 11.520 1.00 0.00 O ATOM 0 H SER A 58 -2.363 -2.402 9.399 1.00 0.00 H new ATOM 0 HA SER A 58 -1.720 -0.542 11.625 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.054 -2.537 12.843 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.956 -2.964 11.402 1.00 0.00 H new ATOM 0 HG SER A 58 -1.379 -4.588 11.964 1.00 0.00 H new ATOM 910 N LYS A 59 0.604 -1.140 9.831 1.00 0.00 N ATOM 911 CA LYS A 59 2.083 -1.144 9.665 1.00 0.00 C ATOM 912 C LYS A 59 2.614 0.289 9.635 1.00 0.00 C ATOM 913 O LYS A 59 2.270 1.075 8.776 1.00 0.00 O ATOM 914 CB LYS A 59 2.320 -1.846 8.329 1.00 0.00 C ATOM 915 CG LYS A 59 2.252 -3.360 8.533 1.00 0.00 C ATOM 916 CD LYS A 59 3.631 -3.974 8.287 1.00 0.00 C ATOM 917 CE LYS A 59 3.537 -5.005 7.160 1.00 0.00 C ATOM 918 NZ LYS A 59 4.764 -4.796 6.340 1.00 0.00 N ATOM 0 H LYS A 59 0.076 -0.868 9.002 1.00 0.00 H new ATOM 0 HA LYS A 59 2.597 -1.647 10.484 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.571 -1.532 7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.293 -1.565 7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.918 -3.586 9.546 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.522 -3.796 7.851 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.346 -3.195 8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.998 -4.447 9.198 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.496 -6.020 7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.635 -4.858 6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.537 -4.932 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.119 -3.830 6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.493 -5.480 6.626 1.00 0.00 H new ATOM 932 N ASP A 60 3.445 0.630 10.577 1.00 0.00 N ATOM 933 CA ASP A 60 4.005 2.010 10.631 1.00 0.00 C ATOM 934 C ASP A 60 4.318 2.536 9.225 1.00 0.00 C ATOM 935 O ASP A 60 3.806 3.557 8.810 1.00 0.00 O ATOM 936 CB ASP A 60 5.287 1.872 11.451 1.00 0.00 C ATOM 937 CG ASP A 60 4.972 2.091 12.933 1.00 0.00 C ATOM 938 OD1 ASP A 60 3.888 1.716 13.349 1.00 0.00 O ATOM 939 OD2 ASP A 60 5.819 2.631 13.625 1.00 0.00 O ATOM 0 H ASP A 60 3.764 0.007 11.319 1.00 0.00 H new ATOM 0 HA ASP A 60 3.303 2.719 11.069 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.721 0.883 11.303 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.027 2.599 11.114 1.00 0.00 H new ATOM 944 N TRP A 61 5.159 1.859 8.494 1.00 0.00 N ATOM 945 CA TRP A 61 5.505 2.338 7.124 1.00 0.00 C ATOM 946 C TRP A 61 4.238 2.528 6.283 1.00 0.00 C ATOM 947 O TRP A 61 4.111 3.482 5.537 1.00 0.00 O ATOM 948 CB TRP A 61 6.407 1.250 6.537 1.00 0.00 C ATOM 949 CG TRP A 61 5.595 0.102 6.025 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.228 -0.971 6.756 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.065 -0.115 4.687 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.511 -1.838 5.950 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.382 -1.353 4.664 1.00 0.00 C ATOM 954 CE3 TRP A 61 5.110 0.635 3.502 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.770 -1.829 3.504 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.491 0.159 2.335 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.824 -1.073 2.336 1.00 0.00 C ATOM 0 H TRP A 61 5.621 0.997 8.784 1.00 0.00 H new ATOM 0 HA TRP A 61 6.005 3.306 7.139 1.00 0.00 H new ATOM 0 HB2 TRP A 61 7.006 1.667 5.727 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.102 0.898 7.299 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.456 -1.128 7.800 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.125 -2.727 6.268 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.624 1.585 3.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.257 -2.779 3.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.529 0.747 1.430 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.353 -1.435 1.434 1.00 0.00 H new ATOM 968 N VAL A 62 3.295 1.640 6.404 1.00 0.00 N ATOM 969 CA VAL A 62 2.042 1.779 5.621 1.00 0.00 C ATOM 970 C VAL A 62 1.239 2.983 6.119 1.00 0.00 C ATOM 971 O VAL A 62 0.846 3.837 5.350 1.00 0.00 O ATOM 972 CB VAL A 62 1.292 0.475 5.876 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.208 0.726 5.820 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.667 -0.543 4.803 1.00 0.00 C ATOM 0 H VAL A 62 3.339 0.823 7.013 1.00 0.00 H new ATOM 0 HA VAL A 62 2.221 1.947 4.559 1.00 0.00 H new ATOM 0 HB VAL A 62 1.561 0.093 6.860 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.740 -0.208 6.003 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.483 1.456 6.581 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.476 1.110 4.836 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.132 -1.475 4.983 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.396 -0.154 3.822 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.741 -0.728 4.837 1.00 0.00 H new ATOM 984 N LYS A 63 0.993 3.064 7.397 1.00 0.00 N ATOM 985 CA LYS A 63 0.225 4.214 7.926 1.00 0.00 C ATOM 986 C LYS A 63 0.709 5.499 7.257 1.00 0.00 C ATOM 987 O LYS A 63 -0.056 6.223 6.654 1.00 0.00 O ATOM 988 CB LYS A 63 0.536 4.222 9.420 1.00 0.00 C ATOM 989 CG LYS A 63 -0.662 4.774 10.183 1.00 0.00 C ATOM 990 CD LYS A 63 -0.559 6.297 10.266 1.00 0.00 C ATOM 991 CE LYS A 63 -1.108 6.773 11.612 1.00 0.00 C ATOM 992 NZ LYS A 63 -2.178 7.749 11.265 1.00 0.00 N ATOM 0 H LYS A 63 1.292 2.382 8.094 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.846 4.142 7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.764 3.212 9.761 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.418 4.831 9.616 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.587 4.489 9.683 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.696 4.346 11.185 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.480 6.608 10.154 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.119 6.755 9.450 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.505 5.941 12.193 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.328 7.239 12.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.604 8.121 12.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.769 8.533 10.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.909 7.275 10.697 1.00 0.00 H new ATOM 1006 N LYS A 64 1.982 5.776 7.336 1.00 0.00 N ATOM 1007 CA LYS A 64 2.504 7.001 6.675 1.00 0.00 C ATOM 1008 C LYS A 64 2.033 7.012 5.224 1.00 0.00 C ATOM 1009 O LYS A 64 1.609 8.024 4.704 1.00 0.00 O ATOM 1010 CB LYS A 64 4.028 6.886 6.752 1.00 0.00 C ATOM 1011 CG LYS A 64 4.669 7.815 5.716 1.00 0.00 C ATOM 1012 CD LYS A 64 5.468 8.905 6.432 1.00 0.00 C ATOM 1013 CE LYS A 64 5.072 10.275 5.876 1.00 0.00 C ATOM 1014 NZ LYS A 64 5.473 11.247 6.931 1.00 0.00 N ATOM 0 H LYS A 64 2.676 5.211 7.826 1.00 0.00 H new ATOM 0 HA LYS A 64 2.157 7.921 7.146 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.372 7.149 7.752 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.334 5.856 6.570 1.00 0.00 H new ATOM 0 HG2 LYS A 64 5.323 7.245 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.899 8.266 5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 64 5.276 8.866 7.504 1.00 0.00 H new ATOM 0 HD3 LYS A 64 6.536 8.739 6.293 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.581 10.481 4.934 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.001 10.326 5.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.234 12.211 6.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.968 11.030 7.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 6.498 11.180 7.093 1.00 0.00 H new ATOM 1028 N LEU A 65 2.091 5.883 4.568 1.00 0.00 N ATOM 1029 CA LEU A 65 1.631 5.832 3.154 1.00 0.00 C ATOM 1030 C LEU A 65 0.149 6.195 3.080 1.00 0.00 C ATOM 1031 O LEU A 65 -0.235 7.145 2.434 1.00 0.00 O ATOM 1032 CB LEU A 65 1.856 4.390 2.703 1.00 0.00 C ATOM 1033 CG LEU A 65 3.308 4.224 2.260 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.759 2.793 2.527 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.424 4.517 0.763 1.00 0.00 C ATOM 0 H LEU A 65 2.435 5.001 4.949 1.00 0.00 H new ATOM 0 HA LEU A 65 2.169 6.536 2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.631 3.702 3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.182 4.144 1.882 1.00 0.00 H new ATOM 0 HG LEU A 65 3.937 4.918 2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.795 2.673 2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.677 2.579 3.593 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.127 2.102 1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.461 4.398 0.448 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.794 3.823 0.207 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.100 5.539 0.566 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.423 7.720 4.938 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.589 9.093 5.493 1.00 0.00 C ATOM 1066 C GLN A 67 -1.312 10.144 4.414 1.00 0.00 C ATOM 1067 O GLN A 67 -2.018 11.125 4.294 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.552 9.188 6.612 1.00 0.00 C ATOM 1069 CG GLN A 67 -0.666 10.550 7.301 1.00 0.00 C ATOM 1070 CD GLN A 67 0.643 11.321 7.125 1.00 0.00 C ATOM 1071 OE1 GLN A 67 0.753 12.167 6.259 1.00 0.00 O ATOM 1072 NE2 GLN A 67 1.650 11.065 7.915 1.00 0.00 N ATOM 0 HA GLN A 67 -2.602 9.273 5.853 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.709 8.388 7.336 1.00 0.00 H new ATOM 0 HB3 GLN A 67 0.451 9.058 6.205 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -1.494 11.117 6.876 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.882 10.416 8.361 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.560 10.356 8.642 1.00 0.00 H new ATOM 0 HE22 GLN A 67 2.527 11.574 7.805 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.285 9.950 3.634 1.00 0.00 N ATOM 1082 CA GLN A 68 0.041 10.942 2.568 1.00 0.00 C ATOM 1083 C GLN A 68 -0.673 10.584 1.261 1.00 0.00 C ATOM 1084 O GLN A 68 -0.972 11.439 0.452 1.00 0.00 O ATOM 1085 CB GLN A 68 1.556 10.844 2.395 1.00 0.00 C ATOM 1086 CG GLN A 68 2.244 11.834 3.339 1.00 0.00 C ATOM 1087 CD GLN A 68 3.089 12.813 2.523 1.00 0.00 C ATOM 1088 OE1 GLN A 68 3.975 12.349 1.684 1.00 0.00 O flip ATOM 1089 NE2 GLN A 68 2.943 14.012 2.649 1.00 0.00 N flip ATOM 0 H GLN A 68 0.343 9.148 3.688 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.280 11.950 2.832 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.892 9.829 2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.829 11.060 1.362 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.499 12.377 3.920 1.00 0.00 H new ATOM 0 HG3 GLN A 68 2.873 11.298 4.049 1.00 0.00 H new ATOM 0 HE21 GLN A 68 2.251 14.375 3.304 1.00 0.00 H new ATOM 0 HE22 GLN A 68 3.512 14.656 2.100 1.00 0.00 H new ATOM 1098 N LEU A 69 -0.948 9.328 1.048 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.638 8.914 -0.205 1.00 0.00 C ATOM 1100 C LEU A 69 -3.152 9.085 -0.055 1.00 0.00 C ATOM 1101 O LEU A 69 -3.688 8.976 1.029 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.290 7.436 -0.389 1.00 0.00 C ATOM 1103 CG LEU A 69 0.194 7.197 -0.111 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.400 5.750 0.334 1.00 0.00 C ATOM 1105 CD2 LEU A 69 0.999 7.442 -1.385 1.00 0.00 C ATOM 0 H LEU A 69 -0.724 8.568 1.690 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.327 9.515 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.895 6.827 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.531 7.123 -1.405 1.00 0.00 H new ATOM 0 HG LEU A 69 0.527 7.878 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.458 5.578 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.175 5.563 1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.064 5.076 -0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.057 7.271 -1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.662 6.759 -2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.853 8.471 -1.715 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.790 9.346 -1.162 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.255 9.534 -1.174 1.00 0.00 C ATOM 1119 C PRO A 70 -5.966 8.179 -1.270 1.00 0.00 C ATOM 1120 O PRO A 70 -5.759 7.425 -2.200 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.489 10.359 -2.435 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.325 10.063 -3.337 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.207 9.494 -2.495 1.00 0.00 C ATOM 0 HA PRO A 70 -5.638 10.014 -0.273 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.432 10.088 -2.911 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.543 11.423 -2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.616 9.354 -4.112 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -3.996 10.971 -3.843 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.864 8.536 -2.886 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.344 10.160 -2.479 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.801 7.864 -0.316 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.522 6.557 -0.359 1.00 0.00 C ATOM 1133 C VAL A 71 -8.379 6.470 -1.623 1.00 0.00 C ATOM 1134 O VAL A 71 -9.581 6.644 -1.583 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.408 6.547 0.886 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.141 7.882 0.997 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.432 5.414 0.769 1.00 0.00 C ATOM 0 H VAL A 71 -7.015 8.453 0.489 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.836 5.710 -0.377 1.00 0.00 H new ATOM 0 HB VAL A 71 -7.792 6.394 1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.774 7.877 1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.414 8.691 1.074 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.759 8.032 0.112 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.066 5.404 1.656 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.048 5.571 -0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -8.911 4.460 0.684 1.00 0.00 H new ATOM 1147 N THR A 72 -7.772 6.201 -2.744 1.00 0.00 N ATOM 1148 CA THR A 72 -8.551 6.101 -4.011 1.00 0.00 C ATOM 1149 C THR A 72 -9.813 5.265 -3.787 1.00 0.00 C ATOM 1150 O THR A 72 -10.004 4.678 -2.741 1.00 0.00 O ATOM 1151 CB THR A 72 -7.614 5.402 -4.997 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.412 6.151 -5.119 1.00 0.00 O ATOM 1153 CG2 THR A 72 -8.294 5.299 -6.364 1.00 0.00 C ATOM 0 H THR A 72 -6.768 6.046 -2.839 1.00 0.00 H new ATOM 0 HA THR A 72 -8.874 7.076 -4.377 1.00 0.00 H new ATOM 0 HB THR A 72 -7.383 4.401 -4.632 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.365 6.550 -6.013 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.626 4.801 -7.066 1.00 0.00 H new ATOM 0 HG22 THR A 72 -9.215 4.724 -6.270 1.00 0.00 H new ATOM 0 HG23 THR A 72 -8.526 6.299 -6.731 1.00 0.00 H new