USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 308 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 Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0004) USER MOD Single : A 17 MET CE :methyl -112:sc= -0.179 (180deg=-1.97!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 165:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 146:sc= -2.93 (180deg=-4.97!) USER MOD Single : A 27 ASN : amide:sc= -1.12 K(o=-1.1,f=-2!) USER MOD Single : A 28 MET CE :methyl -123:sc= -0.0467 (180deg=-1.22) USER MOD Single : A 31 ASN : amide:sc= -3.17 K(o=-3.2,f=-5.5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 93:sc= 0.383 USER MOD Single : A 46 GLN : amide:sc= -1.96 K(o=-2,f=-3.3!) USER MOD Single : A 50 LYS NZ :NH3+ -113:sc= -2.46! (180deg=-8.19!) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.719 -12.552 6.273 1.00 0.00 N ATOM 194 CA HIS A 16 -5.714 -12.932 5.286 1.00 0.00 C ATOM 195 C HIS A 16 -4.857 -11.732 4.893 1.00 0.00 C ATOM 196 O HIS A 16 -3.642 -11.848 4.742 1.00 0.00 O ATOM 197 CB HIS A 16 -6.384 -13.523 4.045 1.00 0.00 C ATOM 198 CG HIS A 16 -6.847 -14.935 4.230 1.00 0.00 C ATOM 199 ND1 HIS A 16 -7.944 -15.274 4.993 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.355 -16.099 3.743 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.107 -16.585 4.969 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.155 -17.109 4.217 1.00 0.00 N ATOM 0 HA HIS A 16 -5.068 -13.687 5.735 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.237 -12.902 3.772 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.683 -13.485 3.211 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.494 -16.212 3.101 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.885 -17.135 5.477 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.034 -18.103 4.021 1.00 0.00 H new ATOM 211 N MET A 17 -5.501 -10.580 4.729 1.00 0.00 N ATOM 212 CA MET A 17 -4.797 -9.359 4.355 1.00 0.00 C ATOM 213 C MET A 17 -4.020 -8.794 5.539 1.00 0.00 C ATOM 214 O MET A 17 -2.918 -8.271 5.378 1.00 0.00 O ATOM 215 CB MET A 17 -5.786 -8.315 3.834 1.00 0.00 C ATOM 216 CG MET A 17 -6.018 -8.391 2.334 1.00 0.00 C ATOM 217 SD MET A 17 -6.410 -10.060 1.776 1.00 0.00 S ATOM 218 CE MET A 17 -4.914 -10.480 0.884 1.00 0.00 C ATOM 0 H MET A 17 -6.508 -10.467 4.849 1.00 0.00 H new ATOM 0 HA MET A 17 -4.089 -9.606 3.564 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.739 -8.442 4.347 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.418 -7.321 4.086 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.833 -7.720 2.062 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.127 -8.038 1.814 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.134 -10.555 -0.181 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.164 -9.706 1.046 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.532 -11.435 1.244 1.00 0.00 H new ATOM 228 N SER A 18 -4.602 -8.903 6.730 1.00 0.00 N ATOM 229 CA SER A 18 -3.965 -8.399 7.941 1.00 0.00 C ATOM 230 C SER A 18 -2.583 -9.019 8.126 1.00 0.00 C ATOM 231 O SER A 18 -1.576 -8.313 8.179 1.00 0.00 O ATOM 232 CB SER A 18 -4.837 -8.696 9.162 1.00 0.00 C ATOM 233 OG SER A 18 -6.038 -7.945 9.126 1.00 0.00 O ATOM 0 H SER A 18 -5.513 -9.336 6.882 1.00 0.00 H new ATOM 0 HA SER A 18 -3.849 -7.320 7.839 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.071 -9.760 9.196 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.285 -8.462 10.072 1.00 0.00 H new ATOM 0 HG SER A 18 -6.578 -8.154 9.916 1.00 0.00 H new ATOM 239 N VAL A 19 -2.544 -10.344 8.224 1.00 0.00 N ATOM 240 CA VAL A 19 -1.286 -11.060 8.402 1.00 0.00 C ATOM 241 C VAL A 19 -0.236 -10.583 7.405 1.00 0.00 C ATOM 242 O VAL A 19 0.858 -10.169 7.790 1.00 0.00 O ATOM 243 CB VAL A 19 -1.479 -12.580 8.241 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.260 -12.888 6.973 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.133 -13.289 8.233 1.00 0.00 C ATOM 0 H VAL A 19 -3.368 -10.943 8.183 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.942 -10.850 9.415 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.054 -12.948 9.091 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.386 -13.966 6.876 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.239 -12.411 7.024 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.715 -12.508 6.109 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.288 -14.362 8.119 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.468 -12.918 7.403 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.386 -13.095 9.172 1.00 0.00 H new ATOM 255 N LEU A 20 -0.576 -10.644 6.122 1.00 0.00 N ATOM 256 CA LEU A 20 0.338 -10.218 5.068 1.00 0.00 C ATOM 257 C LEU A 20 0.921 -8.842 5.376 1.00 0.00 C ATOM 258 O LEU A 20 2.106 -8.594 5.154 1.00 0.00 O ATOM 259 CB LEU A 20 -0.385 -10.187 3.721 1.00 0.00 C ATOM 260 CG LEU A 20 -0.854 -11.539 3.180 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.378 -11.393 1.760 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.278 -12.555 3.231 1.00 0.00 C ATOM 0 H LEU A 20 -1.477 -10.984 5.787 1.00 0.00 H new ATOM 0 HA LEU A 20 1.156 -10.937 5.018 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.253 -9.534 3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.279 -9.734 2.985 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.667 -11.899 3.810 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.707 -12.365 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.218 -10.698 1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.585 -11.011 1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.073 -13.511 2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.112 -12.201 2.625 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.607 -12.681 4.262 1.00 0.00 H new ATOM 274 N LYS A 21 0.081 -7.952 5.892 1.00 0.00 N ATOM 275 CA LYS A 21 0.513 -6.602 6.235 1.00 0.00 C ATOM 276 C LYS A 21 1.536 -6.628 7.366 1.00 0.00 C ATOM 277 O LYS A 21 2.472 -5.829 7.387 1.00 0.00 O ATOM 278 CB LYS A 21 -0.690 -5.748 6.642 1.00 0.00 C ATOM 279 CG LYS A 21 -1.382 -5.073 5.470 1.00 0.00 C ATOM 280 CD LYS A 21 -2.878 -4.947 5.703 1.00 0.00 C ATOM 281 CE LYS A 21 -3.617 -4.617 4.414 1.00 0.00 C ATOM 282 NZ LYS A 21 -4.893 -3.895 4.676 1.00 0.00 N ATOM 0 H LYS A 21 -0.903 -8.141 6.082 1.00 0.00 H new ATOM 0 HA LYS A 21 0.982 -6.163 5.354 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.411 -6.376 7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.361 -4.985 7.347 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.953 -4.083 5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.202 -5.646 4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.263 -5.879 6.116 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.068 -4.169 6.442 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.979 -4.006 3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.826 -5.538 3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.367 -3.688 3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.513 -4.488 5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.692 -3.004 5.173 1.00 0.00 H new ATOM 296 N ALA A 22 1.353 -7.553 8.302 1.00 0.00 N ATOM 297 CA ALA A 22 2.263 -7.686 9.433 1.00 0.00 C ATOM 298 C ALA A 22 3.675 -8.020 8.966 1.00 0.00 C ATOM 299 O ALA A 22 4.656 -7.522 9.517 1.00 0.00 O ATOM 300 CB ALA A 22 1.757 -8.751 10.395 1.00 0.00 C ATOM 0 H ALA A 22 0.583 -8.222 8.300 1.00 0.00 H new ATOM 0 HA ALA A 22 2.298 -6.729 9.953 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.446 -8.840 11.235 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.771 -8.469 10.763 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.691 -9.708 9.877 1.00 0.00 H new ATOM 306 N TYR A 23 3.771 -8.867 7.946 1.00 0.00 N ATOM 307 CA TYR A 23 5.064 -9.271 7.407 1.00 0.00 C ATOM 308 C TYR A 23 5.783 -8.084 6.772 1.00 0.00 C ATOM 309 O TYR A 23 6.988 -7.905 6.953 1.00 0.00 O ATOM 310 CB TYR A 23 4.884 -10.384 6.374 1.00 0.00 C ATOM 311 CG TYR A 23 4.590 -11.736 6.986 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.465 -12.311 7.899 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.439 -12.437 6.650 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.202 -13.546 8.460 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.167 -13.671 7.207 1.00 0.00 C ATOM 316 CZ TYR A 23 4.051 -14.222 8.111 1.00 0.00 C ATOM 317 OH TYR A 23 3.784 -15.452 8.667 1.00 0.00 O ATOM 0 H TYR A 23 2.969 -9.287 7.476 1.00 0.00 H new ATOM 0 HA TYR A 23 5.673 -9.644 8.231 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.071 -10.115 5.700 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.788 -10.457 5.769 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.366 -11.784 8.175 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.745 -12.010 5.941 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.893 -13.980 9.167 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.266 -14.202 6.936 1.00 0.00 H new ATOM 0 HH TYR A 23 2.845 -15.684 8.512 1.00 0.00 H new ATOM 327 N TYR A 24 5.036 -7.277 6.028 1.00 0.00 N ATOM 328 CA TYR A 24 5.601 -6.108 5.364 1.00 0.00 C ATOM 329 C TYR A 24 6.087 -5.084 6.384 1.00 0.00 C ATOM 330 O TYR A 24 7.235 -4.645 6.341 1.00 0.00 O ATOM 331 CB TYR A 24 4.564 -5.470 4.438 1.00 0.00 C ATOM 332 CG TYR A 24 5.166 -4.576 3.379 1.00 0.00 C ATOM 333 CD1 TYR A 24 6.004 -3.522 3.726 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.898 -4.783 2.032 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.556 -2.702 2.762 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.448 -3.968 1.061 1.00 0.00 C ATOM 337 CZ TYR A 24 6.276 -2.929 1.430 1.00 0.00 C ATOM 338 OH TYR A 24 6.824 -2.114 0.466 1.00 0.00 O ATOM 0 H TYR A 24 4.037 -7.411 5.869 1.00 0.00 H new ATOM 0 HA TYR A 24 6.455 -6.436 4.771 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.989 -6.259 3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.863 -4.888 5.037 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.227 -3.342 4.767 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.249 -5.595 1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.204 -1.887 3.049 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.230 -4.144 0.018 1.00 0.00 H new ATOM 0 HH TYR A 24 6.528 -2.410 -0.420 1.00 0.00 H new ATOM 348 N ALA A 25 5.203 -4.708 7.303 1.00 0.00 N ATOM 349 CA ALA A 25 5.541 -3.738 8.337 1.00 0.00 C ATOM 350 C ALA A 25 6.931 -4.002 8.904 1.00 0.00 C ATOM 351 O ALA A 25 7.783 -3.114 8.924 1.00 0.00 O ATOM 352 CB ALA A 25 4.501 -3.767 9.448 1.00 0.00 C ATOM 0 H ALA A 25 4.247 -5.061 7.352 1.00 0.00 H new ATOM 0 HA ALA A 25 5.545 -2.747 7.883 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.766 -3.038 10.214 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.522 -3.522 9.036 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.469 -4.762 9.891 1.00 0.00 H new ATOM 358 N MET A 26 7.154 -5.229 9.365 1.00 0.00 N ATOM 359 CA MET A 26 8.443 -5.609 9.932 1.00 0.00 C ATOM 360 C MET A 26 9.533 -5.592 8.866 1.00 0.00 C ATOM 361 O MET A 26 10.646 -5.129 9.110 1.00 0.00 O ATOM 362 CB MET A 26 8.355 -6.999 10.566 1.00 0.00 C ATOM 363 CG MET A 26 7.353 -7.084 11.707 1.00 0.00 C ATOM 364 SD MET A 26 7.081 -8.776 12.266 1.00 0.00 S ATOM 365 CE MET A 26 6.151 -9.443 10.888 1.00 0.00 C ATOM 0 H MET A 26 6.460 -5.976 9.357 1.00 0.00 H new ATOM 0 HA MET A 26 8.702 -4.882 10.702 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.082 -7.723 9.798 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.340 -7.284 10.936 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.708 -6.482 12.543 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.404 -6.655 11.385 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.407 -10.494 10.751 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.084 -9.353 11.091 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.396 -8.889 9.982 1.00 0.00 H new ATOM 375 N ASN A 27 9.205 -6.100 7.682 1.00 0.00 N ATOM 376 CA ASN A 27 10.157 -6.144 6.578 1.00 0.00 C ATOM 377 C ASN A 27 9.582 -5.469 5.337 1.00 0.00 C ATOM 378 O ASN A 27 8.595 -5.934 4.766 1.00 0.00 O ATOM 379 CB ASN A 27 10.532 -7.593 6.258 1.00 0.00 C ATOM 380 CG ASN A 27 11.809 -7.693 5.447 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.577 -6.735 5.356 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.042 -8.858 4.853 1.00 0.00 N ATOM 0 H ASN A 27 8.287 -6.487 7.463 1.00 0.00 H new ATOM 0 HA ASN A 27 11.053 -5.603 6.881 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.651 -8.149 7.188 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.717 -8.063 5.708 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.886 -8.986 4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.377 -9.625 4.956 1.00 0.00 H new ATOM 389 N MET A 28 10.206 -4.371 4.924 1.00 0.00 N ATOM 390 CA MET A 28 9.757 -3.633 3.749 1.00 0.00 C ATOM 391 C MET A 28 9.612 -4.562 2.547 1.00 0.00 C ATOM 392 O MET A 28 8.505 -4.795 2.063 1.00 0.00 O ATOM 393 CB MET A 28 10.739 -2.507 3.422 1.00 0.00 C ATOM 394 CG MET A 28 11.004 -1.573 4.592 1.00 0.00 C ATOM 395 SD MET A 28 9.804 -0.232 4.696 1.00 0.00 S ATOM 396 CE MET A 28 8.553 -0.976 5.740 1.00 0.00 C ATOM 0 H MET A 28 11.024 -3.973 5.385 1.00 0.00 H new ATOM 0 HA MET A 28 8.781 -3.201 3.972 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.683 -2.943 3.095 1.00 0.00 H new ATOM 0 HB3 MET A 28 10.349 -1.927 2.586 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.985 -2.145 5.520 1.00 0.00 H new ATOM 0 HG3 MET A 28 12.005 -1.153 4.497 1.00 0.00 H new ATOM 0 HE1 MET A 28 7.593 -0.963 5.223 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.831 -2.006 5.964 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.472 -0.412 6.669 1.00 0.00 H new ATOM 406 N GLU A 29 10.737 -5.087 2.071 1.00 0.00 N ATOM 407 CA GLU A 29 10.733 -5.988 0.925 1.00 0.00 C ATOM 408 C GLU A 29 11.313 -7.349 1.301 1.00 0.00 C ATOM 409 O GLU A 29 12.526 -7.527 1.404 1.00 0.00 O ATOM 410 CB GLU A 29 11.532 -5.383 -0.231 1.00 0.00 C ATOM 411 CG GLU A 29 11.034 -4.014 -0.664 1.00 0.00 C ATOM 412 CD GLU A 29 11.867 -3.417 -1.781 1.00 0.00 C ATOM 413 OE1 GLU A 29 11.807 -3.944 -2.912 1.00 0.00 O ATOM 414 OE2 GLU A 29 12.579 -2.423 -1.526 1.00 0.00 O ATOM 0 H GLU A 29 11.662 -4.904 2.461 1.00 0.00 H new ATOM 0 HA GLU A 29 9.699 -6.127 0.609 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.578 -5.303 0.064 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.492 -6.061 -1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.998 -4.096 -0.992 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.045 -3.340 0.192 1.00 0.00 H new ATOM 421 N PRO A 30 10.425 -8.332 1.511 1.00 0.00 N ATOM 422 CA PRO A 30 10.824 -9.693 1.879 1.00 0.00 C ATOM 423 C PRO A 30 11.511 -10.426 0.732 1.00 0.00 C ATOM 424 O PRO A 30 11.354 -10.061 -0.432 1.00 0.00 O ATOM 425 CB PRO A 30 9.497 -10.371 2.228 1.00 0.00 C ATOM 426 CG PRO A 30 8.471 -9.610 1.461 1.00 0.00 C ATOM 427 CD PRO A 30 8.963 -8.190 1.406 1.00 0.00 C ATOM 0 HA PRO A 30 11.548 -9.698 2.694 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.503 -11.424 1.945 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.301 -10.331 3.300 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.350 -10.020 0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.498 -9.667 1.948 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.672 -7.700 0.477 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.558 -7.592 2.222 1.00 0.00 H new ATOM 435 N ASN A 31 12.273 -11.462 1.069 1.00 0.00 N ATOM 436 CA ASN A 31 12.983 -12.246 0.065 1.00 0.00 C ATOM 437 C ASN A 31 12.281 -13.577 -0.183 1.00 0.00 C ATOM 438 O ASN A 31 11.441 -14.005 0.609 1.00 0.00 O ATOM 439 CB ASN A 31 14.426 -12.494 0.510 1.00 0.00 C ATOM 440 CG ASN A 31 14.550 -13.692 1.431 1.00 0.00 C ATOM 441 OD1 ASN A 31 15.105 -14.724 1.054 1.00 0.00 O ATOM 442 ND2 ASN A 31 14.031 -13.560 2.646 1.00 0.00 N ATOM 0 H ASN A 31 12.414 -11.778 2.029 1.00 0.00 H new ATOM 0 HA ASN A 31 12.988 -11.679 -0.866 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.053 -12.648 -0.368 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.804 -11.607 1.019 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.083 -14.333 3.310 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.580 -12.686 2.916 1.00 0.00 H new ATOM 449 N SER A 32 12.630 -14.228 -1.288 1.00 0.00 N ATOM 450 CA SER A 32 12.031 -15.509 -1.643 1.00 0.00 C ATOM 451 C SER A 32 11.711 -16.324 -0.394 1.00 0.00 C ATOM 452 O SER A 32 10.593 -16.812 -0.228 1.00 0.00 O ATOM 453 CB SER A 32 12.971 -16.301 -2.555 1.00 0.00 C ATOM 454 OG SER A 32 12.243 -17.158 -3.416 1.00 0.00 O ATOM 0 H SER A 32 13.325 -13.889 -1.953 1.00 0.00 H new ATOM 0 HA SER A 32 11.101 -15.311 -2.175 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.574 -15.613 -3.147 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.661 -16.889 -1.949 1.00 0.00 H new ATOM 0 HG SER A 32 12.866 -17.652 -3.990 1.00 0.00 H new ATOM 460 N ASP A 33 12.700 -16.466 0.482 1.00 0.00 N ATOM 461 CA ASP A 33 12.524 -17.220 1.717 1.00 0.00 C ATOM 462 C ASP A 33 11.286 -16.747 2.472 1.00 0.00 C ATOM 463 O ASP A 33 10.381 -17.532 2.751 1.00 0.00 O ATOM 464 CB ASP A 33 13.762 -17.080 2.605 1.00 0.00 C ATOM 465 CG ASP A 33 14.848 -18.074 2.245 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.560 -19.289 2.232 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.987 -17.637 1.976 1.00 0.00 O ATOM 0 H ASP A 33 13.631 -16.069 0.359 1.00 0.00 H new ATOM 0 HA ASP A 33 12.389 -18.270 1.456 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.156 -16.068 2.517 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.476 -17.221 3.647 1.00 0.00 H new ATOM 472 N GLU A 34 11.254 -15.459 2.799 1.00 0.00 N ATOM 473 CA GLU A 34 10.127 -14.883 3.523 1.00 0.00 C ATOM 474 C GLU A 34 8.850 -14.959 2.692 1.00 0.00 C ATOM 475 O GLU A 34 7.837 -15.500 3.137 1.00 0.00 O ATOM 476 CB GLU A 34 10.421 -13.428 3.895 1.00 0.00 C ATOM 477 CG GLU A 34 11.637 -13.262 4.791 1.00 0.00 C ATOM 478 CD GLU A 34 11.330 -13.541 6.249 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.359 -14.278 6.521 1.00 0.00 O ATOM 480 OE2 GLU A 34 12.061 -13.023 7.119 1.00 0.00 O ATOM 0 H GLU A 34 11.995 -14.795 2.574 1.00 0.00 H new ATOM 0 HA GLU A 34 9.981 -15.461 4.435 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.572 -12.852 2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.550 -13.007 4.397 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.426 -13.935 4.455 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.020 -12.246 4.692 1.00 0.00 H new ATOM 487 N LEU A 35 8.906 -14.413 1.482 1.00 0.00 N ATOM 488 CA LEU A 35 7.754 -14.418 0.586 1.00 0.00 C ATOM 489 C LEU A 35 7.015 -15.750 0.657 1.00 0.00 C ATOM 490 O LEU A 35 5.794 -15.787 0.820 1.00 0.00 O ATOM 491 CB LEU A 35 8.200 -14.144 -0.851 1.00 0.00 C ATOM 492 CG LEU A 35 8.246 -12.675 -1.272 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.827 -12.539 -2.671 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.857 -12.058 -1.206 1.00 0.00 C ATOM 0 H LEU A 35 9.736 -13.961 1.099 1.00 0.00 H new ATOM 0 HA LEU A 35 7.073 -13.629 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.193 -14.572 -0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.528 -14.674 -1.526 1.00 0.00 H new ATOM 0 HG LEU A 35 8.893 -12.138 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.852 -11.487 -2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.839 -12.943 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.207 -13.090 -3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.909 -11.012 -1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.187 -12.597 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.479 -12.122 -0.186 1.00 0.00 H new ATOM 506 N LEU A 36 7.761 -16.842 0.536 1.00 0.00 N ATOM 507 CA LEU A 36 7.177 -18.178 0.589 1.00 0.00 C ATOM 508 C LEU A 36 6.382 -18.374 1.876 1.00 0.00 C ATOM 509 O LEU A 36 5.173 -18.605 1.842 1.00 0.00 O ATOM 510 CB LEU A 36 8.274 -19.239 0.486 1.00 0.00 C ATOM 511 CG LEU A 36 7.801 -20.694 0.486 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.663 -20.885 -0.505 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.956 -21.629 0.160 1.00 0.00 C ATOM 0 H LEU A 36 8.772 -16.829 0.400 1.00 0.00 H new ATOM 0 HA LEU A 36 6.496 -18.285 -0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.839 -19.061 -0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.964 -19.102 1.319 1.00 0.00 H new ATOM 0 HG LEU A 36 7.432 -20.937 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.339 -21.926 -0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.828 -20.242 -0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.005 -20.625 -1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.602 -22.660 0.164 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.354 -21.386 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.741 -21.512 0.907 1.00 0.00 H new ATOM 525 N LYS A 37 7.068 -18.278 3.010 1.00 0.00 N ATOM 526 CA LYS A 37 6.427 -18.441 4.309 1.00 0.00 C ATOM 527 C LYS A 37 5.191 -17.554 4.421 1.00 0.00 C ATOM 528 O LYS A 37 4.142 -17.993 4.893 1.00 0.00 O ATOM 529 CB LYS A 37 7.411 -18.107 5.432 1.00 0.00 C ATOM 530 CG LYS A 37 8.132 -19.321 5.990 1.00 0.00 C ATOM 531 CD LYS A 37 7.438 -19.862 7.229 1.00 0.00 C ATOM 532 CE LYS A 37 6.446 -20.959 6.878 1.00 0.00 C ATOM 533 NZ LYS A 37 7.102 -22.294 6.792 1.00 0.00 N ATOM 0 H LYS A 37 8.069 -18.088 3.055 1.00 0.00 H new ATOM 0 HA LYS A 37 6.116 -19.481 4.405 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.149 -17.397 5.058 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.873 -17.612 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.178 -20.100 5.229 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.160 -19.054 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.182 -20.252 7.923 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.919 -19.051 7.740 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.657 -20.990 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.969 -20.727 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.392 -23.015 6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.837 -22.273 6.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.535 -22.528 7.708 1.00 0.00 H new ATOM 547 N ILE A 38 5.322 -16.307 3.983 1.00 0.00 N ATOM 548 CA ILE A 38 4.215 -15.360 4.032 1.00 0.00 C ATOM 549 C ILE A 38 2.961 -15.948 3.393 1.00 0.00 C ATOM 550 O ILE A 38 1.873 -15.888 3.967 1.00 0.00 O ATOM 551 CB ILE A 38 4.570 -14.041 3.320 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.764 -13.373 4.003 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.369 -13.107 3.307 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.472 -12.361 3.130 1.00 0.00 C ATOM 0 H ILE A 38 6.184 -15.929 3.590 1.00 0.00 H new ATOM 0 HA ILE A 38 4.022 -15.154 5.085 1.00 0.00 H new ATOM 0 HB ILE A 38 4.844 -14.264 2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.422 -12.880 4.913 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.476 -14.141 4.305 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.635 -12.179 2.801 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.543 -13.584 2.780 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.067 -12.888 4.331 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.308 -11.928 3.680 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.845 -12.853 2.231 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.775 -11.572 2.849 1.00 0.00 H new ATOM 566 N SER A 39 3.120 -16.517 2.203 1.00 0.00 N ATOM 567 CA SER A 39 2.000 -17.115 1.485 1.00 0.00 C ATOM 568 C SER A 39 1.639 -18.474 2.077 1.00 0.00 C ATOM 569 O SER A 39 0.540 -18.985 1.859 1.00 0.00 O ATOM 570 CB SER A 39 2.341 -17.266 0.001 1.00 0.00 C ATOM 571 OG SER A 39 2.969 -18.510 -0.253 1.00 0.00 O ATOM 0 H SER A 39 4.014 -16.577 1.715 1.00 0.00 H new ATOM 0 HA SER A 39 1.140 -16.454 1.587 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.432 -17.186 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.998 -16.453 -0.309 1.00 0.00 H new ATOM 0 HG SER A 39 2.293 -19.171 -0.512 1.00 0.00 H new ATOM 577 N ILE A 40 2.571 -19.053 2.826 1.00 0.00 N ATOM 578 CA ILE A 40 2.351 -20.351 3.450 1.00 0.00 C ATOM 579 C ILE A 40 1.473 -20.223 4.690 1.00 0.00 C ATOM 580 O ILE A 40 0.422 -20.856 4.787 1.00 0.00 O ATOM 581 CB ILE A 40 3.681 -21.020 3.843 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.384 -21.576 2.603 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.439 -22.124 4.861 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.751 -22.155 2.892 1.00 0.00 C ATOM 0 H ILE A 40 3.486 -18.643 3.015 1.00 0.00 H new ATOM 0 HA ILE A 40 1.845 -20.974 2.712 1.00 0.00 H new ATOM 0 HB ILE A 40 4.327 -20.269 4.298 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.758 -22.349 2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.484 -20.780 1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.389 -22.587 5.128 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.977 -21.701 5.753 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.777 -22.876 4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.190 -22.530 1.968 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.393 -21.380 3.310 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.656 -22.973 3.607 1.00 0.00 H new ATOM 596 N ALA A 41 1.911 -19.399 5.636 1.00 0.00 N ATOM 597 CA ALA A 41 1.164 -19.184 6.869 1.00 0.00 C ATOM 598 C ALA A 41 -0.315 -18.950 6.581 1.00 0.00 C ATOM 599 O ALA A 41 -1.184 -19.433 7.308 1.00 0.00 O ATOM 600 CB ALA A 41 1.745 -18.009 7.641 1.00 0.00 C ATOM 0 H ALA A 41 2.780 -18.869 5.572 1.00 0.00 H new ATOM 0 HA ALA A 41 1.251 -20.084 7.478 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.177 -17.860 8.559 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.786 -18.215 7.888 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.688 -17.108 7.030 1.00 0.00 H new ATOM 606 N VAL A 42 -0.595 -18.206 5.515 1.00 0.00 N ATOM 607 CA VAL A 42 -1.970 -17.909 5.131 1.00 0.00 C ATOM 608 C VAL A 42 -2.542 -19.007 4.241 1.00 0.00 C ATOM 609 O VAL A 42 -3.744 -19.266 4.252 1.00 0.00 O ATOM 610 CB VAL A 42 -2.066 -16.561 4.391 1.00 0.00 C ATOM 611 CG1 VAL A 42 -1.878 -15.405 5.360 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.044 -16.497 3.266 1.00 0.00 C ATOM 0 H VAL A 42 0.112 -17.798 4.903 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.551 -17.853 6.051 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.060 -16.477 3.953 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.949 -14.461 4.819 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.652 -15.443 6.126 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.898 -15.480 5.831 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.126 -15.538 2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.041 -16.603 3.679 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.232 -17.304 2.557 1.00 0.00 H new ATOM 622 N GLY A 43 -1.670 -19.650 3.470 1.00 0.00 N ATOM 623 CA GLY A 43 -2.107 -20.714 2.585 1.00 0.00 C ATOM 624 C GLY A 43 -2.249 -20.251 1.148 1.00 0.00 C ATOM 625 O GLY A 43 -2.621 -21.031 0.271 1.00 0.00 O ATOM 0 H GLY A 43 -0.670 -19.453 3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.393 -21.536 2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.063 -21.103 2.934 1.00 0.00 H new ATOM 629 N LEU A 44 -1.955 -18.978 0.907 1.00 0.00 N ATOM 630 CA LEU A 44 -2.054 -18.411 -0.433 1.00 0.00 C ATOM 631 C LEU A 44 -0.824 -18.761 -1.265 1.00 0.00 C ATOM 632 O LEU A 44 0.250 -19.052 -0.738 1.00 0.00 O ATOM 633 CB LEU A 44 -2.215 -16.892 -0.355 1.00 0.00 C ATOM 634 CG LEU A 44 -3.609 -16.383 0.015 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.541 -14.941 0.496 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.555 -16.508 -1.170 1.00 0.00 C ATOM 0 H LEU A 44 -1.646 -18.319 1.622 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.932 -18.839 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.504 -16.508 0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.939 -16.467 -1.320 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.995 -16.998 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.542 -14.596 0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.898 -14.880 1.374 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.134 -14.312 -0.296 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.542 -16.141 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.173 -15.919 -2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.628 -17.554 -1.468 1.00 0.00 H new ATOM 648 N PRO A 45 -0.981 -18.730 -2.596 1.00 0.00 N ATOM 649 CA PRO A 45 0.106 -19.038 -3.529 1.00 0.00 C ATOM 650 C PRO A 45 1.188 -17.964 -3.534 1.00 0.00 C ATOM 651 O PRO A 45 0.925 -16.807 -3.864 1.00 0.00 O ATOM 652 CB PRO A 45 -0.597 -19.095 -4.888 1.00 0.00 C ATOM 653 CG PRO A 45 -1.803 -18.235 -4.726 1.00 0.00 C ATOM 654 CD PRO A 45 -2.233 -18.391 -3.294 1.00 0.00 C ATOM 0 HA PRO A 45 0.622 -19.960 -3.262 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.049 -18.725 -5.684 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.872 -20.117 -5.149 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.573 -17.194 -4.953 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.596 -18.543 -5.407 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.674 -17.473 -2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.981 -19.176 -3.182 1.00 0.00 H new ATOM 662 N GLN A 46 2.405 -18.354 -3.167 1.00 0.00 N ATOM 663 CA GLN A 46 3.526 -17.422 -3.129 1.00 0.00 C ATOM 664 C GLN A 46 3.499 -16.489 -4.335 1.00 0.00 C ATOM 665 O GLN A 46 3.813 -15.305 -4.221 1.00 0.00 O ATOM 666 CB GLN A 46 4.850 -18.187 -3.090 1.00 0.00 C ATOM 667 CG GLN A 46 6.042 -17.320 -2.717 1.00 0.00 C ATOM 668 CD GLN A 46 7.354 -18.077 -2.774 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.404 -19.224 -3.218 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.427 -17.438 -2.322 1.00 0.00 N ATOM 0 H GLN A 46 2.639 -19.308 -2.892 1.00 0.00 H new ATOM 0 HA GLN A 46 3.436 -16.820 -2.225 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.767 -19.004 -2.373 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.029 -18.636 -4.067 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.090 -16.465 -3.392 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.898 -16.924 -1.712 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.341 -16.487 -1.962 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.337 -17.898 -2.335 1.00 0.00 H new ATOM 679 N GLU A 47 3.123 -17.032 -5.489 1.00 0.00 N ATOM 680 CA GLU A 47 3.057 -16.246 -6.716 1.00 0.00 C ATOM 681 C GLU A 47 2.190 -15.006 -6.522 1.00 0.00 C ATOM 682 O GLU A 47 2.546 -13.911 -6.959 1.00 0.00 O ATOM 683 CB GLU A 47 2.504 -17.096 -7.862 1.00 0.00 C ATOM 684 CG GLU A 47 3.347 -18.321 -8.174 1.00 0.00 C ATOM 685 CD GLU A 47 2.964 -18.973 -9.488 1.00 0.00 C ATOM 686 OE1 GLU A 47 3.012 -18.283 -10.528 1.00 0.00 O ATOM 687 OE2 GLU A 47 2.618 -20.172 -9.477 1.00 0.00 O ATOM 0 H GLU A 47 2.860 -18.011 -5.600 1.00 0.00 H new ATOM 0 HA GLU A 47 4.068 -15.924 -6.967 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.493 -17.416 -7.610 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.430 -16.479 -8.757 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.398 -18.035 -8.207 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.239 -19.047 -7.368 1.00 0.00 H new ATOM 694 N PHE A 48 1.049 -15.186 -5.865 1.00 0.00 N ATOM 695 CA PHE A 48 0.129 -14.083 -5.614 1.00 0.00 C ATOM 696 C PHE A 48 0.737 -13.079 -4.639 1.00 0.00 C ATOM 697 O PHE A 48 0.904 -11.903 -4.965 1.00 0.00 O ATOM 698 CB PHE A 48 -1.196 -14.611 -5.060 1.00 0.00 C ATOM 699 CG PHE A 48 -2.178 -13.528 -4.718 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.020 -12.768 -3.570 1.00 0.00 C ATOM 701 CD2 PHE A 48 -3.259 -13.269 -5.545 1.00 0.00 C ATOM 702 CE1 PHE A 48 -2.922 -11.770 -3.253 1.00 0.00 C ATOM 703 CE2 PHE A 48 -4.164 -12.272 -5.233 1.00 0.00 C ATOM 704 CZ PHE A 48 -3.996 -11.522 -4.085 1.00 0.00 C ATOM 0 H PHE A 48 0.739 -16.085 -5.497 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.058 -13.576 -6.561 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.646 -15.280 -5.793 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.997 -15.204 -4.168 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.182 -12.958 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.396 -13.853 -6.443 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.787 -11.185 -2.355 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -5.002 -12.079 -5.886 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.703 -10.744 -3.839 1.00 0.00 H new ATOM 714 N VAL A 49 1.065 -13.551 -3.441 1.00 0.00 N ATOM 715 CA VAL A 49 1.654 -12.695 -2.417 1.00 0.00 C ATOM 716 C VAL A 49 2.713 -11.775 -3.014 1.00 0.00 C ATOM 717 O VAL A 49 2.790 -10.595 -2.672 1.00 0.00 O ATOM 718 CB VAL A 49 2.290 -13.528 -1.288 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.251 -12.676 -0.472 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.213 -14.131 -0.400 1.00 0.00 C ATOM 0 H VAL A 49 0.933 -14.521 -3.155 1.00 0.00 H new ATOM 0 HA VAL A 49 0.845 -12.093 -2.003 1.00 0.00 H new ATOM 0 HB VAL A 49 2.857 -14.344 -1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.691 -13.281 0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.041 -12.297 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.710 -11.838 -0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.680 -14.716 0.392 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.617 -13.333 0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.569 -14.777 -0.997 1.00 0.00 H new ATOM 730 N LYS A 50 3.530 -12.323 -3.908 1.00 0.00 N ATOM 731 CA LYS A 50 4.585 -11.552 -4.554 1.00 0.00 C ATOM 732 C LYS A 50 4.018 -10.295 -5.208 1.00 0.00 C ATOM 733 O LYS A 50 4.425 -9.180 -4.885 1.00 0.00 O ATOM 734 CB LYS A 50 5.300 -12.407 -5.603 1.00 0.00 C ATOM 735 CG LYS A 50 6.123 -11.597 -6.590 1.00 0.00 C ATOM 736 CD LYS A 50 7.455 -11.176 -5.991 1.00 0.00 C ATOM 737 CE LYS A 50 7.377 -9.785 -5.380 1.00 0.00 C ATOM 738 NZ LYS A 50 7.060 -9.835 -3.926 1.00 0.00 N ATOM 0 H LYS A 50 3.481 -13.299 -4.201 1.00 0.00 H new ATOM 0 HA LYS A 50 5.301 -11.251 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.952 -13.118 -5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.559 -12.989 -6.152 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.298 -12.187 -7.490 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.563 -10.712 -6.892 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.755 -11.894 -5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.224 -11.193 -6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.326 -9.270 -5.527 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.615 -9.203 -5.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.116 -9.430 -3.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.074 -10.823 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.768 -9.287 -3.397 1.00 0.00 H new ATOM 752 N GLU A 51 3.075 -10.485 -6.126 1.00 0.00 N ATOM 753 CA GLU A 51 2.453 -9.366 -6.823 1.00 0.00 C ATOM 754 C GLU A 51 1.872 -8.362 -5.831 1.00 0.00 C ATOM 755 O GLU A 51 1.955 -7.151 -6.036 1.00 0.00 O ATOM 756 CB GLU A 51 1.353 -9.868 -7.761 1.00 0.00 C ATOM 757 CG GLU A 51 1.883 -10.553 -9.009 1.00 0.00 C ATOM 758 CD GLU A 51 0.838 -10.666 -10.101 1.00 0.00 C ATOM 759 OE1 GLU A 51 -0.094 -9.835 -10.119 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.952 -11.586 -10.938 1.00 0.00 O ATOM 0 H GLU A 51 2.726 -11.402 -6.404 1.00 0.00 H new ATOM 0 HA GLU A 51 3.222 -8.866 -7.412 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.714 -10.565 -7.218 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.727 -9.026 -8.057 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.740 -9.997 -9.388 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.240 -11.549 -8.748 1.00 0.00 H new ATOM 767 N TRP A 52 1.283 -8.875 -4.756 1.00 0.00 N ATOM 768 CA TRP A 52 0.687 -8.024 -3.732 1.00 0.00 C ATOM 769 C TRP A 52 1.713 -7.044 -3.174 1.00 0.00 C ATOM 770 O TRP A 52 1.458 -5.842 -3.093 1.00 0.00 O ATOM 771 CB TRP A 52 0.112 -8.879 -2.602 1.00 0.00 C ATOM 772 CG TRP A 52 -0.581 -8.075 -1.544 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.801 -7.469 -1.643 1.00 0.00 C ATOM 774 CD2 TRP A 52 -0.094 -7.789 -0.228 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.102 -6.823 -0.467 1.00 0.00 N ATOM 776 CE2 TRP A 52 -1.071 -7.005 0.417 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.071 -8.121 0.469 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.916 -6.548 1.723 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.223 -7.666 1.765 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.234 -6.888 2.381 1.00 0.00 C ATOM 0 H TRP A 52 1.205 -9.875 -4.571 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.119 -7.453 -4.192 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.592 -9.598 -3.022 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.918 -9.452 -2.143 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.436 -7.494 -2.516 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.954 -6.294 -0.283 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.838 -8.722 0.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.676 -5.947 2.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.120 -7.915 2.313 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.383 -6.550 3.396 1.00 0.00 H new ATOM 791 N PHE A 53 2.874 -7.564 -2.791 1.00 0.00 N ATOM 792 CA PHE A 53 3.939 -6.734 -2.239 1.00 0.00 C ATOM 793 C PHE A 53 4.415 -5.708 -3.263 1.00 0.00 C ATOM 794 O PHE A 53 4.700 -4.561 -2.921 1.00 0.00 O ATOM 795 CB PHE A 53 5.114 -7.606 -1.790 1.00 0.00 C ATOM 796 CG PHE A 53 5.015 -8.053 -0.359 1.00 0.00 C ATOM 797 CD1 PHE A 53 4.373 -9.237 -0.032 1.00 0.00 C ATOM 798 CD2 PHE A 53 5.566 -7.291 0.658 1.00 0.00 C ATOM 799 CE1 PHE A 53 4.281 -9.650 1.283 1.00 0.00 C ATOM 800 CE2 PHE A 53 5.477 -7.700 1.976 1.00 0.00 C ATOM 801 CZ PHE A 53 4.834 -8.881 2.288 1.00 0.00 C ATOM 0 H PHE A 53 3.102 -8.556 -2.853 1.00 0.00 H new ATOM 0 HA PHE A 53 3.540 -6.202 -1.376 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.172 -8.484 -2.434 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.042 -7.050 -1.925 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.940 -9.843 -0.814 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.071 -6.367 0.419 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.777 -10.574 1.525 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.910 -7.096 2.760 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.764 -9.203 3.316 1.00 0.00 H new