USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=11 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 180:sc= 0 USER MOD Set 1.2: A 72 THR OG1 : rot 180:sc= -2.6! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -15.4! C(o=-15!,f=-20!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -17.4! C(o=-18!,f=-17!) 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 -109:sc= 0.842 USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.624 USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.0723 (180deg=0.0579) USER MOD Single : A 52 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.6!) USER MOD Single : A 54 CYS SG : rot 180:sc= -6.16! USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -170:sc= -0.482 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.9 K(o=-0.9,f=-4.2!) USER MOD Single : A 68 GLN : amide:sc= -9.19! C(o=-9.2!,f=-18!) USER MOD ----------------------------------------------------------------- ATOM 239 N TYR A 18 -0.291 -9.452 2.165 1.00 0.00 N ATOM 240 CA TYR A 18 0.226 -8.256 2.892 1.00 0.00 C ATOM 241 C TYR A 18 1.672 -8.000 2.467 1.00 0.00 C ATOM 242 O TYR A 18 2.510 -8.877 2.525 1.00 0.00 O ATOM 243 CB TYR A 18 0.150 -8.596 4.378 1.00 0.00 C ATOM 244 CG TYR A 18 -1.176 -8.144 4.963 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.161 -7.566 4.146 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.415 -8.300 6.333 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.377 -7.150 4.699 1.00 0.00 C ATOM 248 CE2 TYR A 18 -2.633 -7.884 6.886 1.00 0.00 C ATOM 249 CZ TYR A 18 -3.613 -7.309 6.070 1.00 0.00 C ATOM 250 OH TYR A 18 -4.812 -6.897 6.615 1.00 0.00 O ATOM 0 HA TYR A 18 -0.351 -7.357 2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.267 -9.671 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.971 -8.114 4.909 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.980 -7.442 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.659 -8.742 6.965 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.133 -6.706 4.069 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.816 -8.007 7.943 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.814 -7.080 7.578 1.00 0.00 H new ATOM 260 N GLN A 19 1.968 -6.810 2.029 1.00 0.00 N ATOM 261 CA GLN A 19 3.357 -6.507 1.589 1.00 0.00 C ATOM 262 C GLN A 19 4.366 -7.044 2.607 1.00 0.00 C ATOM 263 O GLN A 19 4.291 -6.757 3.786 1.00 0.00 O ATOM 264 CB GLN A 19 3.422 -4.978 1.494 1.00 0.00 C ATOM 265 CG GLN A 19 4.837 -4.487 1.792 1.00 0.00 C ATOM 266 CD GLN A 19 5.675 -4.571 0.518 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.283 -3.603 0.112 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.734 -5.697 -0.130 1.00 0.00 N ATOM 0 H GLN A 19 1.309 -6.035 1.957 1.00 0.00 H new ATOM 0 HA GLN A 19 3.603 -6.976 0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.121 -4.656 0.497 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.720 -4.533 2.199 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.809 -3.460 2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.287 -5.093 2.579 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.222 -6.510 0.213 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.292 -5.767 -0.981 1.00 0.00 H new ATOM 277 N LYS A 20 5.315 -7.811 2.153 1.00 0.00 N ATOM 278 CA LYS A 20 6.343 -8.362 3.083 1.00 0.00 C ATOM 279 C LYS A 20 7.574 -7.452 3.078 1.00 0.00 C ATOM 280 O LYS A 20 8.173 -7.189 4.102 1.00 0.00 O ATOM 281 CB LYS A 20 6.688 -9.744 2.524 1.00 0.00 C ATOM 282 CG LYS A 20 5.743 -10.787 3.121 1.00 0.00 C ATOM 283 CD LYS A 20 6.255 -12.191 2.791 1.00 0.00 C ATOM 284 CE LYS A 20 5.696 -13.191 3.805 1.00 0.00 C ATOM 285 NZ LYS A 20 5.525 -14.459 3.042 1.00 0.00 N ATOM 0 H LYS A 20 5.425 -8.082 1.176 1.00 0.00 H new ATOM 0 HA LYS A 20 5.990 -8.425 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.602 -9.740 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.722 -9.996 2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.677 -10.657 4.201 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.738 -10.652 2.722 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.952 -12.472 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.345 -12.206 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.378 -13.325 4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.747 -12.847 4.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.144 -15.194 3.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.865 -14.303 2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.446 -14.766 2.668 1.00 0.00 H new ATOM 299 N ARG A 21 7.943 -6.962 1.928 1.00 0.00 N ATOM 300 CA ARG A 21 9.122 -6.055 1.839 1.00 0.00 C ATOM 301 C ARG A 21 8.694 -4.624 2.144 1.00 0.00 C ATOM 302 O ARG A 21 7.535 -4.284 2.042 1.00 0.00 O ATOM 303 CB ARG A 21 9.604 -6.174 0.393 1.00 0.00 C ATOM 304 CG ARG A 21 10.876 -7.023 0.347 1.00 0.00 C ATOM 305 CD ARG A 21 11.979 -6.253 -0.382 1.00 0.00 C ATOM 306 NE ARG A 21 13.241 -6.951 -0.015 1.00 0.00 N ATOM 307 CZ ARG A 21 13.580 -8.054 -0.625 1.00 0.00 C ATOM 308 NH1 ARG A 21 14.232 -8.001 -1.754 1.00 0.00 N ATOM 309 NH2 ARG A 21 13.265 -9.209 -0.106 1.00 0.00 N ATOM 0 H ARG A 21 7.476 -7.151 1.041 1.00 0.00 H new ATOM 0 HA ARG A 21 9.906 -6.316 2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.828 -6.628 -0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.800 -5.184 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.198 -7.269 1.359 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.678 -7.966 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.821 -6.263 -1.460 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.001 -5.208 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 21 13.842 -6.567 0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.477 -7.098 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.497 -8.863 -2.231 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.754 -9.250 0.776 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.530 -10.071 -0.582 1.00 0.00 H new ATOM 323 N PRO A 22 9.653 -3.833 2.507 1.00 0.00 N ATOM 324 CA PRO A 22 9.381 -2.416 2.826 1.00 0.00 C ATOM 325 C PRO A 22 9.033 -1.638 1.563 1.00 0.00 C ATOM 326 O PRO A 22 9.646 -1.796 0.526 1.00 0.00 O ATOM 327 CB PRO A 22 10.681 -1.927 3.439 1.00 0.00 C ATOM 328 CG PRO A 22 11.732 -2.853 2.909 1.00 0.00 C ATOM 329 CD PRO A 22 11.067 -4.176 2.654 1.00 0.00 C ATOM 0 HA PRO A 22 8.532 -2.284 3.496 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.886 -0.894 3.157 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.640 -1.958 4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.167 -2.457 1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.546 -2.963 3.626 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.458 -4.654 1.756 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.227 -4.870 3.479 1.00 0.00 H new ATOM 337 N LEU A 23 8.040 -0.808 1.648 1.00 0.00 N ATOM 338 CA LEU A 23 7.619 -0.018 0.464 1.00 0.00 C ATOM 339 C LEU A 23 7.654 1.481 0.765 1.00 0.00 C ATOM 340 O LEU A 23 7.112 1.937 1.752 1.00 0.00 O ATOM 341 CB LEU A 23 6.199 -0.480 0.180 1.00 0.00 C ATOM 342 CG LEU A 23 6.198 -1.292 -1.106 1.00 0.00 C ATOM 343 CD1 LEU A 23 4.849 -1.994 -1.271 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.439 -0.354 -2.292 1.00 0.00 C ATOM 0 H LEU A 23 7.496 -0.640 2.494 1.00 0.00 H new ATOM 0 HA LEU A 23 8.281 -0.170 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.825 -1.083 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.534 0.379 0.085 1.00 0.00 H new ATOM 0 HG LEU A 23 6.988 -2.042 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.852 -2.575 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.679 -2.659 -0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.054 -1.249 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.439 -0.930 -3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.647 0.394 -2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.402 0.143 -2.173 1.00 0.00 H new ATOM 356 N PRO A 24 8.300 2.196 -0.115 1.00 0.00 N ATOM 357 CA PRO A 24 8.426 3.659 0.029 1.00 0.00 C ATOM 358 C PRO A 24 7.175 4.360 -0.503 1.00 0.00 C ATOM 359 O PRO A 24 6.339 3.762 -1.151 1.00 0.00 O ATOM 360 CB PRO A 24 9.635 3.996 -0.835 1.00 0.00 C ATOM 361 CG PRO A 24 9.720 2.898 -1.854 1.00 0.00 C ATOM 362 CD PRO A 24 8.972 1.701 -1.316 1.00 0.00 C ATOM 0 HA PRO A 24 8.538 3.978 1.065 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.516 4.968 -1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.544 4.046 -0.235 1.00 0.00 H new ATOM 0 HG2 PRO A 24 9.288 3.223 -2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.761 2.640 -2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.255 1.322 -2.044 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.651 0.882 -1.081 1.00 0.00 H new ATOM 370 N GLN A 25 7.046 5.626 -0.229 1.00 0.00 N ATOM 371 CA GLN A 25 5.860 6.384 -0.706 1.00 0.00 C ATOM 372 C GLN A 25 6.219 7.225 -1.934 1.00 0.00 C ATOM 373 O GLN A 25 5.397 7.466 -2.796 1.00 0.00 O ATOM 374 CB GLN A 25 5.490 7.288 0.468 1.00 0.00 C ATOM 375 CG GLN A 25 4.571 8.410 -0.020 1.00 0.00 C ATOM 376 CD GLN A 25 3.530 8.716 1.054 1.00 0.00 C ATOM 377 OE1 GLN A 25 2.508 7.920 1.197 1.00 0.00 O flip ATOM 378 NE2 GLN A 25 3.647 9.690 1.772 1.00 0.00 N flip ATOM 0 H GLN A 25 7.718 6.172 0.310 1.00 0.00 H new ATOM 0 HA GLN A 25 5.041 5.730 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.992 6.708 1.244 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.391 7.710 0.914 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.155 9.303 -0.241 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.078 8.114 -0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.447 10.313 1.660 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.945 9.884 2.486 1.00 0.00 H new ATOM 387 N VAL A 26 7.440 7.679 -2.016 1.00 0.00 N ATOM 388 CA VAL A 26 7.854 8.510 -3.178 1.00 0.00 C ATOM 389 C VAL A 26 7.809 7.692 -4.473 1.00 0.00 C ATOM 390 O VAL A 26 8.030 8.207 -5.550 1.00 0.00 O ATOM 391 CB VAL A 26 9.283 8.934 -2.845 1.00 0.00 C ATOM 392 CG1 VAL A 26 10.085 9.109 -4.132 1.00 0.00 C ATOM 393 CG2 VAL A 26 9.255 10.259 -2.080 1.00 0.00 C ATOM 0 H VAL A 26 8.170 7.508 -1.324 1.00 0.00 H new ATOM 0 HA VAL A 26 7.196 9.364 -3.340 1.00 0.00 H new ATOM 0 HB VAL A 26 9.752 8.165 -2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 26 11.103 9.411 -3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 26 10.108 8.166 -4.678 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.618 9.875 -4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 26 10.274 10.563 -1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.783 11.025 -2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.688 10.134 -1.157 1.00 0.00 H new ATOM 403 N LEU A 27 7.525 6.421 -4.380 1.00 0.00 N ATOM 404 CA LEU A 27 7.471 5.583 -5.611 1.00 0.00 C ATOM 405 C LEU A 27 6.023 5.193 -5.930 1.00 0.00 C ATOM 406 O LEU A 27 5.701 4.840 -7.047 1.00 0.00 O ATOM 407 CB LEU A 27 8.302 4.342 -5.283 1.00 0.00 C ATOM 408 CG LEU A 27 9.600 4.372 -6.090 1.00 0.00 C ATOM 409 CD1 LEU A 27 10.787 4.560 -5.144 1.00 0.00 C ATOM 410 CD2 LEU A 27 9.758 3.052 -6.848 1.00 0.00 C ATOM 0 H LEU A 27 7.329 5.929 -3.508 1.00 0.00 H new ATOM 0 HA LEU A 27 7.854 6.111 -6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.525 4.311 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.736 3.440 -5.517 1.00 0.00 H new ATOM 0 HG LEU A 27 9.567 5.199 -6.799 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.712 4.581 -5.720 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.675 5.499 -4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.821 3.734 -4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.683 3.072 -7.424 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.790 2.226 -6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.913 2.917 -7.523 1.00 0.00 H new ATOM 422 N LEU A 28 5.150 5.246 -4.961 1.00 0.00 N ATOM 423 CA LEU A 28 3.734 4.870 -5.218 1.00 0.00 C ATOM 424 C LEU A 28 2.869 6.121 -5.390 1.00 0.00 C ATOM 425 O LEU A 28 3.269 7.215 -5.046 1.00 0.00 O ATOM 426 CB LEU A 28 3.305 4.097 -3.975 1.00 0.00 C ATOM 427 CG LEU A 28 4.379 3.070 -3.614 1.00 0.00 C ATOM 428 CD1 LEU A 28 4.113 2.522 -2.211 1.00 0.00 C ATOM 429 CD2 LEU A 28 4.342 1.921 -4.624 1.00 0.00 C ATOM 0 H LEU A 28 5.357 5.533 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 28 3.624 4.283 -6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.150 4.784 -3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.354 3.596 -4.156 1.00 0.00 H new ATOM 0 HG LEU A 28 5.359 3.546 -3.637 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.879 1.790 -1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.137 3.340 -1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.133 2.045 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.107 1.187 -4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.361 1.446 -4.599 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.532 2.310 -5.624 1.00 0.00 H new ATOM 441 N SER A 29 1.684 5.970 -5.921 1.00 0.00 N ATOM 442 CA SER A 29 0.806 7.160 -6.111 1.00 0.00 C ATOM 443 C SER A 29 -0.237 7.254 -4.993 1.00 0.00 C ATOM 444 O SER A 29 -0.188 8.135 -4.159 1.00 0.00 O ATOM 445 CB SER A 29 0.126 6.944 -7.460 1.00 0.00 C ATOM 446 OG SER A 29 -0.564 8.130 -7.831 1.00 0.00 O ATOM 0 H SER A 29 1.289 5.081 -6.229 1.00 0.00 H new ATOM 0 HA SER A 29 1.375 8.089 -6.083 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.867 6.688 -8.217 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.570 6.108 -7.400 1.00 0.00 H new ATOM 0 HG SER A 29 -1.001 7.997 -8.698 1.00 0.00 H new ATOM 452 N SER A 30 -1.186 6.361 -4.979 1.00 0.00 N ATOM 453 CA SER A 30 -2.240 6.411 -3.921 1.00 0.00 C ATOM 454 C SER A 30 -2.571 5.002 -3.420 1.00 0.00 C ATOM 455 O SER A 30 -1.802 4.077 -3.583 1.00 0.00 O ATOM 456 CB SER A 30 -3.454 7.032 -4.610 1.00 0.00 C ATOM 457 OG SER A 30 -3.606 6.453 -5.900 1.00 0.00 O ATOM 0 H SER A 30 -1.280 5.600 -5.651 1.00 0.00 H new ATOM 0 HA SER A 30 -1.920 6.983 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.351 6.863 -4.014 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.326 8.111 -4.695 1.00 0.00 H new ATOM 0 HG SER A 30 -4.385 6.847 -6.346 1.00 0.00 H new ATOM 463 N TRP A 31 -3.714 4.836 -2.810 1.00 0.00 N ATOM 464 CA TRP A 31 -4.106 3.491 -2.294 1.00 0.00 C ATOM 465 C TRP A 31 -5.624 3.407 -2.158 1.00 0.00 C ATOM 466 O TRP A 31 -6.310 4.408 -2.107 1.00 0.00 O ATOM 467 CB TRP A 31 -3.471 3.386 -0.909 1.00 0.00 C ATOM 468 CG TRP A 31 -4.074 4.420 -0.021 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.849 5.745 -0.130 1.00 0.00 C ATOM 470 CD2 TRP A 31 -4.996 4.250 1.095 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.562 6.405 0.852 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.290 5.527 1.632 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.598 3.127 1.689 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.149 5.682 2.719 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.466 3.281 2.782 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.741 4.556 3.297 1.00 0.00 C ATOM 0 H TRP A 31 -4.396 5.577 -2.646 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.781 2.693 -2.962 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.634 2.391 -0.494 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.393 3.530 -0.977 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.214 6.215 -0.866 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.552 7.416 0.985 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.392 2.140 1.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.356 6.667 3.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.925 2.412 3.229 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.409 4.667 4.138 1.00 0.00 H new ATOM 487 N TYR A 32 -6.151 2.222 -2.071 1.00 0.00 N ATOM 488 CA TYR A 32 -7.624 2.080 -1.904 1.00 0.00 C ATOM 489 C TYR A 32 -7.930 0.848 -1.050 1.00 0.00 C ATOM 490 O TYR A 32 -7.324 -0.194 -1.211 1.00 0.00 O ATOM 491 CB TYR A 32 -8.199 1.978 -3.325 1.00 0.00 C ATOM 492 CG TYR A 32 -8.073 0.577 -3.868 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.789 -0.469 -3.282 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.254 0.331 -4.974 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.687 -1.764 -3.799 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.148 -0.965 -5.493 1.00 0.00 C ATOM 497 CZ TYR A 32 -7.865 -2.014 -4.905 1.00 0.00 C ATOM 498 OH TYR A 32 -7.764 -3.292 -5.415 1.00 0.00 O ATOM 0 H TYR A 32 -5.629 1.346 -2.108 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.075 2.924 -1.383 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.248 2.274 -3.317 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.676 2.673 -3.982 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.422 -0.277 -2.428 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.703 1.141 -5.428 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.242 -2.572 -3.345 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.514 -1.155 -6.346 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.154 -3.291 -6.182 1.00 0.00 H new ATOM 508 N PRO A 33 -8.850 1.028 -0.141 1.00 0.00 N ATOM 509 CA PRO A 33 -9.241 -0.059 0.795 1.00 0.00 C ATOM 510 C PRO A 33 -9.933 -1.205 0.055 1.00 0.00 C ATOM 511 O PRO A 33 -10.454 -1.036 -1.028 1.00 0.00 O ATOM 512 CB PRO A 33 -10.196 0.631 1.763 1.00 0.00 C ATOM 513 CG PRO A 33 -10.728 1.792 0.998 1.00 0.00 C ATOM 514 CD PRO A 33 -9.617 2.253 0.097 1.00 0.00 C ATOM 0 HA PRO A 33 -8.387 -0.514 1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.997 -0.039 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.680 0.954 2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.605 1.505 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.039 2.591 1.671 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.001 2.675 -0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.008 3.024 0.570 1.00 0.00 H new ATOM 522 N THR A 34 -9.940 -2.374 0.632 1.00 0.00 N ATOM 523 CA THR A 34 -10.591 -3.533 -0.043 1.00 0.00 C ATOM 524 C THR A 34 -11.882 -3.914 0.684 1.00 0.00 C ATOM 525 O THR A 34 -12.233 -3.336 1.693 1.00 0.00 O ATOM 526 CB THR A 34 -9.576 -4.678 0.045 1.00 0.00 C ATOM 527 OG1 THR A 34 -9.841 -5.451 1.208 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.153 -4.117 0.122 1.00 0.00 C ATOM 0 H THR A 34 -9.524 -2.578 1.541 1.00 0.00 H new ATOM 0 HA THR A 34 -10.858 -3.304 -1.075 1.00 0.00 H new ATOM 0 HB THR A 34 -9.664 -5.302 -0.844 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.135 -5.299 1.870 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.440 -4.940 0.184 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.947 -3.525 -0.770 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.058 -3.487 1.006 1.00 0.00 H new ATOM 640 N GLY A 42 -8.001 -5.380 3.583 1.00 0.00 N ATOM 641 CA GLY A 42 -6.913 -4.528 4.139 1.00 0.00 C ATOM 642 C GLY A 42 -6.734 -3.285 3.268 1.00 0.00 C ATOM 643 O GLY A 42 -7.684 -2.747 2.735 1.00 0.00 O ATOM 0 HA2 GLY A 42 -7.154 -4.236 5.161 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.981 -5.092 4.180 1.00 0.00 H new ATOM 647 N VAL A 43 -5.522 -2.824 3.117 1.00 0.00 N ATOM 648 CA VAL A 43 -5.287 -1.618 2.276 1.00 0.00 C ATOM 649 C VAL A 43 -4.285 -1.936 1.173 1.00 0.00 C ATOM 650 O VAL A 43 -3.205 -2.432 1.424 1.00 0.00 O ATOM 651 CB VAL A 43 -4.725 -0.558 3.228 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.761 0.359 2.471 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.871 0.289 3.776 1.00 0.00 C ATOM 0 H VAL A 43 -4.687 -3.230 3.539 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.200 -1.274 1.789 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.200 -1.055 4.043 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.364 1.111 3.152 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.940 -0.232 2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.292 0.851 1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.473 1.044 4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.389 0.778 2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.570 -0.350 4.315 1.00 0.00 H new ATOM 663 N ILE A 44 -4.628 -1.639 -0.045 1.00 0.00 N ATOM 664 CA ILE A 44 -3.687 -1.910 -1.160 1.00 0.00 C ATOM 665 C ILE A 44 -3.158 -0.587 -1.705 1.00 0.00 C ATOM 666 O ILE A 44 -3.847 0.414 -1.707 1.00 0.00 O ATOM 667 CB ILE A 44 -4.514 -2.645 -2.212 1.00 0.00 C ATOM 668 CG1 ILE A 44 -5.435 -1.651 -2.914 1.00 0.00 C ATOM 669 CG2 ILE A 44 -5.354 -3.729 -1.539 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.741 -1.120 -4.165 1.00 0.00 C ATOM 0 H ILE A 44 -5.518 -1.221 -0.316 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.824 -2.501 -0.853 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.848 -3.106 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.374 -2.134 -3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.680 -0.828 -2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -5.944 -4.252 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.697 -4.438 -1.035 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.022 -3.271 -0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.395 -0.409 -4.670 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -3.813 -0.622 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.518 -1.949 -4.837 1.00 0.00 H new ATOM 682 N PHE A 45 -1.936 -0.562 -2.153 1.00 0.00 N ATOM 683 CA PHE A 45 -1.372 0.706 -2.674 1.00 0.00 C ATOM 684 C PHE A 45 -1.199 0.637 -4.190 1.00 0.00 C ATOM 685 O PHE A 45 -0.797 -0.371 -4.736 1.00 0.00 O ATOM 686 CB PHE A 45 -0.005 0.822 -2.004 1.00 0.00 C ATOM 687 CG PHE A 45 -0.172 1.060 -0.523 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.503 2.335 -0.051 1.00 0.00 C ATOM 689 CD2 PHE A 45 0.011 0.005 0.379 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.653 2.555 1.323 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.138 0.225 1.752 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.469 1.498 2.223 1.00 0.00 C ATOM 0 H PHE A 45 -1.306 -1.364 -2.180 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.020 1.557 -2.465 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.569 -0.089 -2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.559 1.641 -2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.643 3.149 -0.747 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.267 -0.979 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.910 3.538 1.689 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.003 -0.589 2.448 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.583 1.667 3.284 1.00 0.00 H new ATOM 702 N LEU A 46 -1.477 1.710 -4.871 1.00 0.00 N ATOM 703 CA LEU A 46 -1.305 1.718 -6.347 1.00 0.00 C ATOM 704 C LEU A 46 -0.119 2.608 -6.707 1.00 0.00 C ATOM 705 O LEU A 46 -0.054 3.761 -6.323 1.00 0.00 O ATOM 706 CB LEU A 46 -2.602 2.304 -6.905 1.00 0.00 C ATOM 707 CG LEU A 46 -3.302 1.273 -7.795 1.00 0.00 C ATOM 708 CD1 LEU A 46 -3.213 -0.112 -7.152 1.00 0.00 C ATOM 709 CD2 LEU A 46 -4.773 1.662 -7.961 1.00 0.00 C ATOM 0 H LEU A 46 -1.817 2.584 -4.468 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.112 0.725 -6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.260 2.597 -6.087 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.386 3.205 -7.479 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.815 1.249 -8.770 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.713 -0.842 -7.789 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.166 -0.391 -7.032 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.697 -0.092 -6.175 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.274 0.930 -8.594 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.255 1.687 -6.984 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.839 2.647 -8.423 1.00 0.00 H new ATOM 721 N THR A 47 0.825 2.082 -7.430 1.00 0.00 N ATOM 722 CA THR A 47 2.015 2.898 -7.803 1.00 0.00 C ATOM 723 C THR A 47 1.585 4.132 -8.588 1.00 0.00 C ATOM 724 O THR A 47 0.501 4.648 -8.408 1.00 0.00 O ATOM 725 CB THR A 47 2.872 1.984 -8.684 1.00 0.00 C ATOM 726 OG1 THR A 47 2.173 1.697 -9.891 1.00 0.00 O ATOM 727 CG2 THR A 47 3.164 0.680 -7.938 1.00 0.00 C ATOM 0 H THR A 47 0.827 1.124 -7.780 1.00 0.00 H new ATOM 0 HA THR A 47 2.559 3.248 -6.926 1.00 0.00 H new ATOM 0 HB THR A 47 3.812 2.484 -8.919 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.809 1.398 -10.574 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.774 0.030 -8.566 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.701 0.901 -7.015 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.226 0.179 -7.701 1.00 0.00 H new ATOM 735 N LYS A 48 2.429 4.595 -9.463 1.00 0.00 N ATOM 736 CA LYS A 48 2.082 5.782 -10.290 1.00 0.00 C ATOM 737 C LYS A 48 1.948 5.336 -11.745 1.00 0.00 C ATOM 738 O LYS A 48 1.932 6.134 -12.662 1.00 0.00 O ATOM 739 CB LYS A 48 3.258 6.747 -10.121 1.00 0.00 C ATOM 740 CG LYS A 48 3.002 7.660 -8.921 1.00 0.00 C ATOM 741 CD LYS A 48 4.074 8.751 -8.872 1.00 0.00 C ATOM 742 CE LYS A 48 3.569 9.924 -8.028 1.00 0.00 C ATOM 743 NZ LYS A 48 4.319 9.824 -6.745 1.00 0.00 N ATOM 0 H LYS A 48 3.352 4.199 -9.643 1.00 0.00 H new ATOM 0 HA LYS A 48 1.144 6.253 -9.996 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.182 6.188 -9.975 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.385 7.343 -11.024 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.013 8.111 -8.998 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.017 7.079 -7.999 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.995 8.352 -8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.310 9.090 -9.881 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.758 10.877 -8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.494 9.858 -7.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.091 10.642 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.050 8.948 -6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.340 9.812 -6.940 1.00 0.00 H new ATOM 757 N ARG A 49 1.863 4.049 -11.952 1.00 0.00 N ATOM 758 CA ARG A 49 1.740 3.505 -13.329 1.00 0.00 C ATOM 759 C ARG A 49 0.552 2.544 -13.416 1.00 0.00 C ATOM 760 O ARG A 49 -0.523 2.905 -13.853 1.00 0.00 O ATOM 761 CB ARG A 49 3.051 2.756 -13.556 1.00 0.00 C ATOM 762 CG ARG A 49 4.082 3.701 -14.177 1.00 0.00 C ATOM 763 CD ARG A 49 4.881 2.954 -15.247 1.00 0.00 C ATOM 764 NE ARG A 49 4.882 3.862 -16.428 1.00 0.00 N ATOM 765 CZ ARG A 49 5.006 3.368 -17.630 1.00 0.00 C ATOM 766 NH1 ARG A 49 6.188 3.056 -18.089 1.00 0.00 N ATOM 767 NH2 ARG A 49 3.950 3.187 -18.373 1.00 0.00 N ATOM 0 H ARG A 49 1.874 3.345 -11.214 1.00 0.00 H new ATOM 0 HA ARG A 49 1.569 4.282 -14.074 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.426 2.364 -12.611 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.884 1.902 -14.212 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.581 4.563 -14.618 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.753 4.081 -13.407 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.896 2.745 -14.908 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.421 1.995 -15.486 1.00 0.00 H new ATOM 0 HE ARG A 49 4.786 4.869 -16.298 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.014 3.198 -17.508 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.285 2.670 -19.028 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.027 3.431 -18.015 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.047 2.801 -19.312 1.00 0.00 H new ATOM 781 N GLY A 50 0.741 1.321 -13.004 1.00 0.00 N ATOM 782 CA GLY A 50 -0.372 0.332 -13.061 1.00 0.00 C ATOM 783 C GLY A 50 -0.062 -0.845 -12.133 1.00 0.00 C ATOM 784 O GLY A 50 -0.602 -1.923 -12.282 1.00 0.00 O ATOM 0 H GLY A 50 1.620 0.963 -12.630 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.308 0.805 -12.764 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.504 -0.023 -14.083 1.00 0.00 H new ATOM 788 N ARG A 51 0.802 -0.649 -11.174 1.00 0.00 N ATOM 789 CA ARG A 51 1.141 -1.759 -10.236 1.00 0.00 C ATOM 790 C ARG A 51 0.403 -1.567 -8.909 1.00 0.00 C ATOM 791 O ARG A 51 0.367 -0.485 -8.359 1.00 0.00 O ATOM 792 CB ARG A 51 2.653 -1.658 -10.032 1.00 0.00 C ATOM 793 CG ARG A 51 3.313 -2.973 -10.450 1.00 0.00 C ATOM 794 CD ARG A 51 2.989 -4.060 -9.422 1.00 0.00 C ATOM 795 NE ARG A 51 4.185 -4.124 -8.539 1.00 0.00 N ATOM 796 CZ ARG A 51 4.052 -4.460 -7.285 1.00 0.00 C ATOM 797 NH1 ARG A 51 2.950 -5.026 -6.873 1.00 0.00 N ATOM 798 NH2 ARG A 51 5.022 -4.229 -6.442 1.00 0.00 N ATOM 0 H ARG A 51 1.288 0.231 -10.999 1.00 0.00 H new ATOM 0 HA ARG A 51 0.849 -2.735 -10.624 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.056 -0.834 -10.620 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.876 -1.443 -8.987 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.957 -3.273 -11.436 1.00 0.00 H new ATOM 0 HG3 ARG A 51 4.392 -2.841 -10.527 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.092 -3.812 -8.854 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.804 -5.019 -9.906 1.00 0.00 H new ATOM 0 HE ARG A 51 5.108 -3.905 -8.914 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.192 -5.206 -7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.847 -5.288 -5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.883 -3.786 -6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.919 -4.491 -5.462 1.00 0.00 H new ATOM 812 N GLN A 52 -0.197 -2.605 -8.393 1.00 0.00 N ATOM 813 CA GLN A 52 -0.938 -2.475 -7.112 1.00 0.00 C ATOM 814 C GLN A 52 -0.204 -3.209 -5.987 1.00 0.00 C ATOM 815 O GLN A 52 0.586 -4.101 -6.222 1.00 0.00 O ATOM 816 CB GLN A 52 -2.289 -3.132 -7.380 1.00 0.00 C ATOM 817 CG GLN A 52 -2.731 -2.845 -8.818 1.00 0.00 C ATOM 818 CD GLN A 52 -2.358 -4.028 -9.712 1.00 0.00 C ATOM 819 OE1 GLN A 52 -2.257 -5.147 -9.249 1.00 0.00 O ATOM 820 NE2 GLN A 52 -2.147 -3.827 -10.984 1.00 0.00 N ATOM 0 H GLN A 52 -0.204 -3.538 -8.806 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.035 -1.436 -6.796 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.218 -4.208 -7.220 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.033 -2.753 -6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.807 -2.675 -8.852 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.253 -1.936 -9.182 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.232 -2.888 -11.373 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -1.897 -4.609 -11.589 1.00 0.00 H new ATOM 829 N VAL A 53 -0.469 -2.837 -4.765 1.00 0.00 N ATOM 830 CA VAL A 53 0.194 -3.499 -3.612 1.00 0.00 C ATOM 831 C VAL A 53 -0.831 -3.738 -2.498 1.00 0.00 C ATOM 832 O VAL A 53 -1.849 -3.083 -2.437 1.00 0.00 O ATOM 833 CB VAL A 53 1.266 -2.505 -3.164 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.487 -2.634 -1.660 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.575 -2.803 -3.899 1.00 0.00 C ATOM 0 H VAL A 53 -1.123 -2.095 -4.516 1.00 0.00 H new ATOM 0 HA VAL A 53 0.622 -4.470 -3.864 1.00 0.00 H new ATOM 0 HB VAL A 53 0.940 -1.491 -3.396 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.251 -1.925 -1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.555 -2.422 -1.136 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.813 -3.647 -1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.340 -2.095 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.900 -3.817 -3.667 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.418 -2.709 -4.974 1.00 0.00 H new ATOM 845 N CYS A 54 -0.577 -4.673 -1.620 1.00 0.00 N ATOM 846 CA CYS A 54 -1.547 -4.946 -0.521 1.00 0.00 C ATOM 847 C CYS A 54 -0.813 -5.076 0.816 1.00 0.00 C ATOM 848 O CYS A 54 0.023 -5.939 0.985 1.00 0.00 O ATOM 849 CB CYS A 54 -2.191 -6.274 -0.900 1.00 0.00 C ATOM 850 SG CYS A 54 -3.938 -6.254 -0.435 1.00 0.00 S ATOM 0 H CYS A 54 0.259 -5.258 -1.617 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.279 -4.146 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.091 -6.445 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.680 -7.095 -0.397 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.487 -7.387 -0.761 1.00 0.00 H new ATOM 855 N ALA A 55 -1.116 -4.234 1.770 1.00 0.00 N ATOM 856 CA ALA A 55 -0.421 -4.338 3.084 1.00 0.00 C ATOM 857 C ALA A 55 -1.395 -4.056 4.231 1.00 0.00 C ATOM 858 O ALA A 55 -2.483 -3.550 4.029 1.00 0.00 O ATOM 859 CB ALA A 55 0.673 -3.273 3.035 1.00 0.00 C ATOM 0 H ALA A 55 -1.807 -3.487 1.696 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.016 -5.335 3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.234 -3.284 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.347 -3.482 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.219 -2.292 2.896 1.00 0.00 H new ATOM 865 N ASP A 56 -1.008 -4.383 5.433 1.00 0.00 N ATOM 866 CA ASP A 56 -1.899 -4.137 6.601 1.00 0.00 C ATOM 867 C ASP A 56 -1.716 -2.705 7.104 1.00 0.00 C ATOM 868 O ASP A 56 -0.612 -2.263 7.358 1.00 0.00 O ATOM 869 CB ASP A 56 -1.444 -5.139 7.661 1.00 0.00 C ATOM 870 CG ASP A 56 -2.558 -5.336 8.691 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.516 -4.583 8.648 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.433 -6.238 9.503 1.00 0.00 O ATOM 0 H ASP A 56 -0.110 -4.811 5.657 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.954 -4.257 6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.195 -6.091 7.193 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.540 -4.779 8.152 1.00 0.00 H new ATOM 877 N LYS A 57 -2.785 -1.973 7.249 1.00 0.00 N ATOM 878 CA LYS A 57 -2.663 -0.570 7.733 1.00 0.00 C ATOM 879 C LYS A 57 -1.942 -0.537 9.084 1.00 0.00 C ATOM 880 O LYS A 57 -1.394 0.472 9.480 1.00 0.00 O ATOM 881 CB LYS A 57 -4.100 -0.072 7.882 1.00 0.00 C ATOM 882 CG LYS A 57 -4.684 0.223 6.499 1.00 0.00 C ATOM 883 CD LYS A 57 -5.705 1.357 6.608 1.00 0.00 C ATOM 884 CE LYS A 57 -7.101 0.768 6.816 1.00 0.00 C ATOM 885 NZ LYS A 57 -7.421 1.036 8.246 1.00 0.00 N ATOM 0 H LYS A 57 -3.736 -2.285 7.054 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.086 0.052 7.049 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.705 -0.822 8.391 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.122 0.827 8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.888 0.501 5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.159 -0.671 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.448 2.013 7.439 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.686 1.966 5.704 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.830 1.235 6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.115 -0.301 6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.366 0.661 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.714 0.573 8.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.407 2.061 8.419 1.00 0.00 H new ATOM 899 N SER A 58 -1.941 -1.632 9.794 1.00 0.00 N ATOM 900 CA SER A 58 -1.259 -1.659 11.118 1.00 0.00 C ATOM 901 C SER A 58 0.254 -1.521 10.939 1.00 0.00 C ATOM 902 O SER A 58 0.994 -1.396 11.894 1.00 0.00 O ATOM 903 CB SER A 58 -1.610 -3.020 11.715 1.00 0.00 C ATOM 904 OG SER A 58 -1.146 -4.047 10.849 1.00 0.00 O ATOM 0 H SER A 58 -2.383 -2.508 9.515 1.00 0.00 H new ATOM 0 HA SER A 58 -1.575 -0.839 11.762 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.155 -3.126 12.700 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.688 -3.103 11.851 1.00 0.00 H new ATOM 0 HG SER A 58 -1.504 -4.910 11.144 1.00 0.00 H new ATOM 910 N LYS A 59 0.716 -1.541 9.722 1.00 0.00 N ATOM 911 CA LYS A 59 2.178 -1.408 9.476 1.00 0.00 C ATOM 912 C LYS A 59 2.600 0.054 9.584 1.00 0.00 C ATOM 913 O LYS A 59 2.125 0.906 8.865 1.00 0.00 O ATOM 914 CB LYS A 59 2.381 -1.924 8.056 1.00 0.00 C ATOM 915 CG LYS A 59 2.756 -3.409 8.097 1.00 0.00 C ATOM 916 CD LYS A 59 4.222 -3.556 8.505 1.00 0.00 C ATOM 917 CE LYS A 59 4.318 -3.711 10.024 1.00 0.00 C ATOM 918 NZ LYS A 59 5.419 -4.689 10.242 1.00 0.00 N ATOM 0 H LYS A 59 0.143 -1.644 8.884 1.00 0.00 H new ATOM 0 HA LYS A 59 2.775 -1.961 10.201 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.470 -1.785 7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.166 -1.354 7.560 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.116 -3.937 8.804 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.593 -3.863 7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.662 -4.423 8.012 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.789 -2.683 8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.536 -2.758 10.505 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.380 -4.073 10.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.546 -4.848 11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.181 -5.589 9.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.301 -4.314 9.838 1.00 0.00 H new ATOM 932 N ASP A 60 3.493 0.341 10.483 1.00 0.00 N ATOM 933 CA ASP A 60 3.959 1.742 10.655 1.00 0.00 C ATOM 934 C ASP A 60 4.259 2.378 9.295 1.00 0.00 C ATOM 935 O ASP A 60 3.705 3.401 8.942 1.00 0.00 O ATOM 936 CB ASP A 60 5.234 1.621 11.485 1.00 0.00 C ATOM 937 CG ASP A 60 4.961 0.764 12.722 1.00 0.00 C ATOM 938 OD1 ASP A 60 3.807 0.448 12.957 1.00 0.00 O ATOM 939 OD2 ASP A 60 5.912 0.439 13.414 1.00 0.00 O ATOM 0 H ASP A 60 3.924 -0.338 11.111 1.00 0.00 H new ATOM 0 HA ASP A 60 3.211 2.374 11.134 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.028 1.173 10.888 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.580 2.610 11.785 1.00 0.00 H new ATOM 944 N TRP A 61 5.133 1.786 8.529 1.00 0.00 N ATOM 945 CA TRP A 61 5.467 2.364 7.195 1.00 0.00 C ATOM 946 C TRP A 61 4.197 2.525 6.356 1.00 0.00 C ATOM 947 O TRP A 61 4.015 3.508 5.664 1.00 0.00 O ATOM 948 CB TRP A 61 6.426 1.358 6.555 1.00 0.00 C ATOM 949 CG TRP A 61 5.675 0.175 6.037 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.363 -0.918 6.761 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.149 -0.058 4.699 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.686 -1.815 5.954 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.529 -1.328 4.671 1.00 0.00 C ATOM 954 CE3 TRP A 61 5.153 0.700 3.517 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.936 -1.827 3.510 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.554 0.200 2.349 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.947 -1.063 2.346 1.00 0.00 C ATOM 0 H TRP A 61 5.630 0.928 8.768 1.00 0.00 H new ATOM 0 HA TRP A 61 5.917 3.354 7.271 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.972 1.835 5.741 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.165 1.034 7.288 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.603 -1.069 7.803 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.345 -2.724 6.268 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.620 1.674 3.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.471 -2.802 3.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.561 0.793 1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.489 -1.442 1.444 1.00 0.00 H new ATOM 968 N VAL A 62 3.311 1.573 6.423 1.00 0.00 N ATOM 969 CA VAL A 62 2.050 1.674 5.644 1.00 0.00 C ATOM 970 C VAL A 62 1.205 2.840 6.163 1.00 0.00 C ATOM 971 O VAL A 62 0.864 3.745 5.428 1.00 0.00 O ATOM 972 CB VAL A 62 1.352 0.338 5.887 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.155 0.539 5.849 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.746 -0.652 4.792 1.00 0.00 C ATOM 0 H VAL A 62 3.407 0.728 6.985 1.00 0.00 H new ATOM 0 HA VAL A 62 2.216 1.862 4.583 1.00 0.00 H new ATOM 0 HB VAL A 62 1.650 -0.050 6.861 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.654 -0.415 6.022 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.447 1.248 6.624 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.446 0.928 4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.247 -1.605 4.967 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.447 -0.258 3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.826 -0.800 4.806 1.00 0.00 H new ATOM 984 N LYS A 63 0.862 2.826 7.422 1.00 0.00 N ATOM 985 CA LYS A 63 0.046 3.931 7.977 1.00 0.00 C ATOM 986 C LYS A 63 0.530 5.264 7.411 1.00 0.00 C ATOM 987 O LYS A 63 -0.250 6.074 6.954 1.00 0.00 O ATOM 988 CB LYS A 63 0.281 3.852 9.484 1.00 0.00 C ATOM 989 CG LYS A 63 -0.961 4.346 10.215 1.00 0.00 C ATOM 990 CD LYS A 63 -0.556 5.345 11.301 1.00 0.00 C ATOM 991 CE LYS A 63 -1.598 5.334 12.421 1.00 0.00 C ATOM 992 NZ LYS A 63 -0.933 4.639 13.558 1.00 0.00 N ATOM 0 H LYS A 63 1.114 2.095 8.087 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.012 3.853 7.727 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.504 2.826 9.775 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.144 4.457 9.761 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.646 4.818 9.511 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.491 3.505 10.661 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.425 5.086 11.700 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.474 6.346 10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.893 6.347 12.696 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.503 4.810 12.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.586 4.592 14.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.669 3.675 13.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.079 5.164 13.834 1.00 0.00 H new ATOM 1006 N LYS A 64 1.815 5.492 7.415 1.00 0.00 N ATOM 1007 CA LYS A 64 2.331 6.766 6.849 1.00 0.00 C ATOM 1008 C LYS A 64 1.903 6.863 5.386 1.00 0.00 C ATOM 1009 O LYS A 64 1.522 7.911 4.905 1.00 0.00 O ATOM 1010 CB LYS A 64 3.855 6.669 6.967 1.00 0.00 C ATOM 1011 CG LYS A 64 4.512 7.560 5.908 1.00 0.00 C ATOM 1012 CD LYS A 64 5.933 7.916 6.351 1.00 0.00 C ATOM 1013 CE LYS A 64 6.895 6.803 5.930 1.00 0.00 C ATOM 1014 NZ LYS A 64 7.774 6.587 7.113 1.00 0.00 N ATOM 0 H LYS A 64 2.523 4.856 7.783 1.00 0.00 H new ATOM 0 HA LYS A 64 1.952 7.649 7.364 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.173 6.977 7.963 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.175 5.635 6.836 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.537 7.044 4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.926 8.468 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.238 8.862 5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 64 5.965 8.049 7.432 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.355 5.893 5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.476 7.093 5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.462 5.837 6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.280 7.468 7.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.194 6.305 7.929 1.00 0.00 H new ATOM 1028 N LEU A 65 1.952 5.766 4.679 1.00 0.00 N ATOM 1029 CA LEU A 65 1.535 5.786 3.252 1.00 0.00 C ATOM 1030 C LEU A 65 0.055 6.153 3.148 1.00 0.00 C ATOM 1031 O LEU A 65 -0.313 7.102 2.492 1.00 0.00 O ATOM 1032 CB LEU A 65 1.775 4.362 2.748 1.00 0.00 C ATOM 1033 CG LEU A 65 3.231 4.225 2.300 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.693 2.788 2.516 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.348 4.574 0.817 1.00 0.00 C ATOM 0 H LEU A 65 2.262 4.860 5.029 1.00 0.00 H new ATOM 0 HA LEU A 65 2.088 6.520 2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.556 3.643 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.104 4.139 1.918 1.00 0.00 H new ATOM 0 HG LEU A 65 3.853 4.904 2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.731 2.688 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.612 2.535 3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.067 2.113 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.386 4.475 0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.725 3.896 0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.016 5.600 0.657 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.650 7.656 5.051 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.871 9.028 5.590 1.00 0.00 C ATOM 1066 C GLN A 67 -1.520 10.083 4.535 1.00 0.00 C ATOM 1067 O GLN A 67 -2.184 11.093 4.411 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.930 9.137 6.790 1.00 0.00 C ATOM 1069 CG GLN A 67 -1.654 8.666 8.053 1.00 0.00 C ATOM 1070 CD GLN A 67 -2.828 9.603 8.346 1.00 0.00 C ATOM 1071 OE1 GLN A 67 -3.036 10.572 7.645 1.00 0.00 O ATOM 1072 NE2 GLN A 67 -3.610 9.351 9.360 1.00 0.00 N ATOM 0 HA GLN A 67 -2.911 9.197 5.868 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.039 8.532 6.622 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -0.597 10.168 6.912 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -2.013 7.646 7.920 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.965 8.654 8.897 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -3.435 8.537 9.949 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.396 9.968 9.564 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.480 9.861 3.781 1.00 0.00 N ATOM 1082 CA GLN A 68 -0.083 10.856 2.743 1.00 0.00 C ATOM 1083 C GLN A 68 -0.768 10.551 1.406 1.00 0.00 C ATOM 1084 O GLN A 68 -1.027 11.434 0.614 1.00 0.00 O ATOM 1085 CB GLN A 68 1.431 10.695 2.614 1.00 0.00 C ATOM 1086 CG GLN A 68 2.129 11.547 3.675 1.00 0.00 C ATOM 1087 CD GLN A 68 2.001 10.870 5.042 1.00 0.00 C ATOM 1088 OE1 GLN A 68 0.910 10.686 5.542 1.00 0.00 O ATOM 1089 NE2 GLN A 68 3.079 10.492 5.672 1.00 0.00 N ATOM 0 H GLN A 68 0.113 9.033 3.838 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.373 11.871 3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.707 9.647 2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.756 10.998 1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 68 3.181 11.676 3.419 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.685 12.542 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 68 3.996 10.646 5.252 1.00 0.00 H new ATOM 0 HE22 GLN A 68 3.005 10.042 6.584 1.00 0.00 H new ATOM 1098 N LEU A 69 -1.055 9.306 1.148 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.712 8.938 -0.139 1.00 0.00 C ATOM 1100 C LEU A 69 -3.231 9.096 -0.027 1.00 0.00 C ATOM 1101 O LEU A 69 -3.796 8.959 1.039 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.351 7.470 -0.369 1.00 0.00 C ATOM 1103 CG LEU A 69 0.120 7.224 -0.034 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.305 5.769 0.394 1.00 0.00 C ATOM 1105 CD2 LEU A 69 0.981 7.491 -1.266 1.00 0.00 C ATOM 0 H LEU A 69 -0.863 8.524 1.774 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.383 9.575 -0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.983 6.832 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.544 7.200 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 69 0.420 7.891 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.353 5.591 0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.307 5.568 1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.001 5.109 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.029 7.314 -1.023 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.678 6.824 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.851 8.526 -1.583 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.838 9.379 -1.147 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.304 9.558 -1.201 1.00 0.00 C ATOM 1119 C PRO A 70 -6.001 8.202 -1.359 1.00 0.00 C ATOM 1120 O PRO A 70 -5.728 7.457 -2.279 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.502 10.415 -2.446 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.308 10.150 -3.318 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.215 9.559 -2.458 1.00 0.00 C ATOM 0 HA PRO A 70 -5.719 10.010 -0.300 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.427 10.152 -2.959 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.570 11.472 -2.187 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.571 9.464 -4.123 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -3.966 11.074 -3.785 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.860 8.611 -2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.353 10.223 -2.400 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.902 7.877 -0.471 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.614 6.570 -0.579 1.00 0.00 C ATOM 1133 C VAL A 71 -8.403 6.506 -1.889 1.00 0.00 C ATOM 1134 O VAL A 71 -9.582 6.793 -1.928 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.566 6.537 0.614 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.327 7.860 0.684 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.560 5.387 0.441 1.00 0.00 C ATOM 0 H VAL A 71 -7.175 8.457 0.322 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.925 5.725 -0.577 1.00 0.00 H new ATOM 0 HB VAL A 71 -7.998 6.390 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -10.009 7.843 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.620 8.681 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.896 8.001 -0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.240 5.363 1.292 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.131 5.535 -0.476 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -9.018 4.443 0.383 1.00 0.00 H new ATOM 1147 N THR A 72 -7.756 6.136 -2.959 1.00 0.00 N ATOM 1148 CA THR A 72 -8.458 6.052 -4.275 1.00 0.00 C ATOM 1149 C THR A 72 -9.907 5.598 -4.082 1.00 0.00 C ATOM 1150 O THR A 72 -10.212 4.814 -3.204 1.00 0.00 O ATOM 1151 CB THR A 72 -7.673 5.009 -5.076 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.441 4.739 -4.421 1.00 0.00 O ATOM 1153 CG2 THR A 72 -7.399 5.544 -6.482 1.00 0.00 C ATOM 0 H THR A 72 -6.767 5.887 -2.981 1.00 0.00 H new ATOM 0 HA THR A 72 -8.495 7.016 -4.782 1.00 0.00 H new ATOM 0 HB THR A 72 -8.256 4.091 -5.146 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.939 4.070 -4.932 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.840 4.801 -7.051 1.00 0.00 H new ATOM 0 HG22 THR A 72 -8.345 5.750 -6.984 1.00 0.00 H new ATOM 0 HG23 THR A 72 -6.817 6.463 -6.415 1.00 0.00 H new