USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 18 ASN : amide:sc= -0.0161 X(o=-0.016,f=-0.15) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= 0.0275 K(o=0.028,f=-2.7) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0463 USER MOD Single : A 29 GLN : amide:sc= -0.486 K(o=-0.49,f=-1.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.621) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.641 13.640 4.587 1.00 52.00 N ATOM 223 CA GLY A 14 8.333 12.496 4.021 1.00 74.33 C ATOM 224 C GLY A 14 7.997 11.204 4.737 1.00 61.31 C ATOM 225 O GLY A 14 7.919 10.144 4.115 1.00 23.41 O ATOM 0 HA2 GLY A 14 8.072 12.402 2.967 1.00 74.33 H new ATOM 0 HA3 GLY A 14 9.409 12.665 4.069 1.00 74.33 H new ATOM 229 N VAL A 15 7.798 11.289 6.049 1.00 53.44 N ATOM 230 CA VAL A 15 7.468 10.116 6.850 1.00 64.11 C ATOM 231 C VAL A 15 6.349 9.306 6.206 1.00 74.25 C ATOM 232 O VAL A 15 6.328 8.078 6.291 1.00 42.11 O ATOM 233 CB VAL A 15 7.045 10.513 8.277 1.00 1.32 C ATOM 234 CG1 VAL A 15 6.722 9.276 9.101 1.00 34.41 C ATOM 235 CG2 VAL A 15 8.135 11.337 8.945 1.00 62.11 C ATOM 0 H VAL A 15 7.860 12.158 6.579 1.00 53.44 H new ATOM 0 HA VAL A 15 8.369 9.505 6.902 1.00 64.11 H new ATOM 0 HB VAL A 15 6.145 11.125 8.214 1.00 1.32 H new ATOM 0 HG11 VAL A 15 6.425 9.576 10.106 1.00 34.41 H new ATOM 0 HG12 VAL A 15 5.906 8.728 8.630 1.00 34.41 H new ATOM 0 HG13 VAL A 15 7.603 8.637 9.158 1.00 34.41 H new ATOM 0 HG21 VAL A 15 7.820 11.609 9.952 1.00 62.11 H new ATOM 0 HG22 VAL A 15 9.053 10.752 8.998 1.00 62.11 H new ATOM 0 HG23 VAL A 15 8.315 12.242 8.364 1.00 62.11 H new ATOM 245 N LEU A 16 5.420 10.002 5.560 1.00 32.31 N ATOM 246 CA LEU A 16 4.297 9.349 4.898 1.00 25.32 C ATOM 247 C LEU A 16 4.773 8.185 4.037 1.00 34.52 C ATOM 248 O LEU A 16 4.338 7.047 4.213 1.00 3.22 O ATOM 249 CB LEU A 16 3.528 10.355 4.040 1.00 43.20 C ATOM 250 CG LEU A 16 2.348 9.796 3.246 1.00 75.40 C ATOM 251 CD1 LEU A 16 1.342 9.137 4.177 1.00 31.22 C ATOM 252 CD2 LEU A 16 1.682 10.897 2.435 1.00 34.02 C ATOM 0 H LEU A 16 5.423 11.019 5.481 1.00 32.31 H new ATOM 0 HA LEU A 16 3.632 8.957 5.668 1.00 25.32 H new ATOM 0 HB2 LEU A 16 3.159 11.149 4.689 1.00 43.20 H new ATOM 0 HB3 LEU A 16 4.226 10.814 3.340 1.00 43.20 H new ATOM 0 HG LEU A 16 2.725 9.040 2.557 1.00 75.40 H new ATOM 0 HD11 LEU A 16 0.509 8.745 3.594 1.00 31.22 H new ATOM 0 HD12 LEU A 16 1.824 8.321 4.715 1.00 31.22 H new ATOM 0 HD13 LEU A 16 0.971 9.872 4.891 1.00 31.22 H new ATOM 0 HD21 LEU A 16 0.844 10.481 1.876 1.00 34.02 H new ATOM 0 HD22 LEU A 16 1.320 11.675 3.107 1.00 34.02 H new ATOM 0 HD23 LEU A 16 2.405 11.325 1.740 1.00 34.02 H new ATOM 264 N VAL A 17 5.671 8.479 3.101 1.00 51.24 N ATOM 265 CA VAL A 17 6.212 7.456 2.212 1.00 61.52 C ATOM 266 C VAL A 17 6.656 6.227 2.996 1.00 72.45 C ATOM 267 O VAL A 17 6.249 5.105 2.694 1.00 13.13 O ATOM 268 CB VAL A 17 7.403 7.993 1.398 1.00 25.21 C ATOM 269 CG1 VAL A 17 7.912 6.932 0.433 1.00 61.33 C ATOM 270 CG2 VAL A 17 7.013 9.261 0.654 1.00 74.23 C ATOM 0 H VAL A 17 6.039 9.416 2.939 1.00 51.24 H new ATOM 0 HA VAL A 17 5.412 7.176 1.527 1.00 61.52 H new ATOM 0 HB VAL A 17 8.210 8.239 2.088 1.00 25.21 H new ATOM 0 HG11 VAL A 17 8.754 7.330 -0.134 1.00 61.33 H new ATOM 0 HG12 VAL A 17 8.234 6.055 0.994 1.00 61.33 H new ATOM 0 HG13 VAL A 17 7.113 6.651 -0.253 1.00 61.33 H new ATOM 0 HG21 VAL A 17 7.868 9.626 0.084 1.00 74.23 H new ATOM 0 HG22 VAL A 17 6.189 9.045 -0.026 1.00 74.23 H new ATOM 0 HG23 VAL A 17 6.703 10.022 1.370 1.00 74.23 H new ATOM 280 N ASN A 18 7.494 6.445 4.003 1.00 63.14 N ATOM 281 CA ASN A 18 7.995 5.353 4.831 1.00 64.05 C ATOM 282 C ASN A 18 6.855 4.446 5.284 1.00 61.04 C ATOM 283 O ASN A 18 6.867 3.243 5.023 1.00 33.14 O ATOM 284 CB ASN A 18 8.735 5.908 6.050 1.00 22.21 C ATOM 285 CG ASN A 18 10.137 5.344 6.181 1.00 40.01 C ATOM 286 OD1 ASN A 18 10.361 4.152 5.975 1.00 64.21 O ATOM 287 ND2 ASN A 18 11.090 6.203 6.526 1.00 33.13 N ATOM 0 H ASN A 18 7.841 7.367 4.266 1.00 63.14 H new ATOM 0 HA ASN A 18 8.688 4.763 4.231 1.00 64.05 H new ATOM 0 HB2 ASN A 18 8.789 6.994 5.976 1.00 22.21 H new ATOM 0 HB3 ASN A 18 8.168 5.678 6.952 1.00 22.21 H new ATOM 0 HD21 ASN A 18 12.053 5.882 6.630 1.00 33.13 H new ATOM 0 HD22 ASN A 18 10.859 7.183 6.687 1.00 33.13 H new ATOM 294 N GLU A 19 5.873 5.031 5.961 1.00 14.52 N ATOM 295 CA GLU A 19 4.725 4.276 6.450 1.00 40.23 C ATOM 296 C GLU A 19 4.149 3.390 5.347 1.00 5.14 C ATOM 297 O GLU A 19 3.947 2.192 5.543 1.00 71.42 O ATOM 298 CB GLU A 19 3.647 5.224 6.973 1.00 4.13 C ATOM 299 CG GLU A 19 4.069 6.005 8.206 1.00 14.15 C ATOM 300 CD GLU A 19 3.813 5.246 9.495 1.00 14.05 C ATOM 301 OE1 GLU A 19 2.654 5.239 9.957 1.00 21.50 O ATOM 302 OE2 GLU A 19 4.772 4.662 10.037 1.00 44.41 O ATOM 0 H GLU A 19 5.849 6.026 6.184 1.00 14.52 H new ATOM 0 HA GLU A 19 5.063 3.638 7.267 1.00 40.23 H new ATOM 0 HB2 GLU A 19 3.378 5.926 6.183 1.00 4.13 H new ATOM 0 HB3 GLU A 19 2.751 4.648 7.207 1.00 4.13 H new ATOM 0 HG2 GLU A 19 5.130 6.244 8.134 1.00 14.15 H new ATOM 0 HG3 GLU A 19 3.530 6.952 8.233 1.00 14.15 H new ATOM 309 N ILE A 20 3.886 3.990 4.192 1.00 52.41 N ATOM 310 CA ILE A 20 3.333 3.256 3.059 1.00 4.54 C ATOM 311 C ILE A 20 4.102 1.961 2.814 1.00 2.45 C ATOM 312 O ILE A 20 3.509 0.901 2.622 1.00 35.53 O ATOM 313 CB ILE A 20 3.356 4.105 1.775 1.00 55.21 C ATOM 314 CG1 ILE A 20 2.518 5.372 1.961 1.00 14.53 C ATOM 315 CG2 ILE A 20 2.843 3.293 0.594 1.00 21.24 C ATOM 316 CD1 ILE A 20 1.049 5.098 2.187 1.00 35.30 C ATOM 0 H ILE A 20 4.046 4.982 4.015 1.00 52.41 H new ATOM 0 HA ILE A 20 2.299 3.019 3.310 1.00 4.54 H new ATOM 0 HB ILE A 20 4.385 4.399 1.569 1.00 55.21 H new ATOM 0 HG12 ILE A 20 2.909 5.935 2.809 1.00 14.53 H new ATOM 0 HG13 ILE A 20 2.630 6.004 1.080 1.00 14.53 H new ATOM 0 HG21 ILE A 20 2.865 3.907 -0.307 1.00 21.24 H new ATOM 0 HG22 ILE A 20 3.476 2.417 0.452 1.00 21.24 H new ATOM 0 HG23 ILE A 20 1.820 2.973 0.790 1.00 21.24 H new ATOM 0 HD11 ILE A 20 0.518 6.042 2.311 1.00 35.30 H new ATOM 0 HD12 ILE A 20 0.643 4.562 1.329 1.00 35.30 H new ATOM 0 HD13 ILE A 20 0.926 4.492 3.085 1.00 35.30 H new ATOM 328 N LEU A 21 5.427 2.058 2.825 1.00 33.15 N ATOM 329 CA LEU A 21 6.279 0.894 2.605 1.00 65.21 C ATOM 330 C LEU A 21 5.832 -0.280 3.471 1.00 51.33 C ATOM 331 O LEU A 21 5.646 -1.392 2.980 1.00 11.23 O ATOM 332 CB LEU A 21 7.738 1.239 2.909 1.00 13.44 C ATOM 333 CG LEU A 21 8.252 2.554 2.318 1.00 45.44 C ATOM 334 CD1 LEU A 21 9.748 2.692 2.549 1.00 12.53 C ATOM 335 CD2 LEU A 21 7.930 2.634 0.833 1.00 34.34 C ATOM 0 H LEU A 21 5.934 2.929 2.984 1.00 33.15 H new ATOM 0 HA LEU A 21 6.191 0.604 1.558 1.00 65.21 H new ATOM 0 HB2 LEU A 21 7.864 1.276 3.991 1.00 13.44 H new ATOM 0 HB3 LEU A 21 8.367 0.428 2.542 1.00 13.44 H new ATOM 0 HG LEU A 21 7.749 3.379 2.823 1.00 45.44 H new ATOM 0 HD11 LEU A 21 10.097 3.632 2.122 1.00 12.53 H new ATOM 0 HD12 LEU A 21 9.953 2.681 3.619 1.00 12.53 H new ATOM 0 HD13 LEU A 21 10.268 1.862 2.071 1.00 12.53 H new ATOM 0 HD21 LEU A 21 8.303 3.576 0.430 1.00 34.34 H new ATOM 0 HD22 LEU A 21 8.405 1.803 0.312 1.00 34.34 H new ATOM 0 HD23 LEU A 21 6.851 2.581 0.691 1.00 34.34 H new ATOM 347 N ASN A 22 5.660 -0.021 4.764 1.00 70.24 N ATOM 348 CA ASN A 22 5.233 -1.056 5.699 1.00 53.52 C ATOM 349 C ASN A 22 4.025 -1.813 5.157 1.00 23.42 C ATOM 350 O ASN A 22 4.071 -3.031 4.974 1.00 5.50 O ATOM 351 CB ASN A 22 4.897 -0.437 7.058 1.00 32.12 C ATOM 352 CG ASN A 22 5.905 -0.808 8.127 1.00 23.24 C ATOM 353 OD1 ASN A 22 5.689 -1.736 8.907 1.00 34.41 O ATOM 354 ND2 ASN A 22 7.014 -0.079 8.172 1.00 72.30 N ATOM 0 H ASN A 22 5.810 0.895 5.187 1.00 70.24 H new ATOM 0 HA ASN A 22 6.054 -1.762 5.823 1.00 53.52 H new ATOM 0 HB2 ASN A 22 4.858 0.648 6.960 1.00 32.12 H new ATOM 0 HB3 ASN A 22 3.905 -0.765 7.368 1.00 32.12 H new ATOM 0 HD21 ASN A 22 7.728 -0.279 8.873 1.00 72.30 H new ATOM 0 HD22 ASN A 22 7.152 0.681 7.506 1.00 72.30 H new ATOM 361 N HIS A 23 2.943 -1.085 4.902 1.00 24.11 N ATOM 362 CA HIS A 23 1.720 -1.687 4.382 1.00 11.52 C ATOM 363 C HIS A 23 2.023 -2.574 3.178 1.00 32.21 C ATOM 364 O HIS A 23 1.719 -3.766 3.180 1.00 3.33 O ATOM 365 CB HIS A 23 0.718 -0.601 3.992 1.00 31.34 C ATOM 366 CG HIS A 23 0.427 0.370 5.094 1.00 21.00 C ATOM 367 ND1 HIS A 23 1.165 1.516 5.302 1.00 63.11 N ATOM 368 CD2 HIS A 23 -0.530 0.361 6.051 1.00 23.45 C ATOM 369 CE1 HIS A 23 0.675 2.169 6.341 1.00 71.33 C ATOM 370 NE2 HIS A 23 -0.354 1.489 6.814 1.00 15.52 N ATOM 0 H HIS A 23 2.888 -0.077 5.047 1.00 24.11 H new ATOM 0 HA HIS A 23 1.285 -2.306 5.167 1.00 11.52 H new ATOM 0 HB2 HIS A 23 1.103 -0.055 3.131 1.00 31.34 H new ATOM 0 HB3 HIS A 23 -0.213 -1.073 3.680 1.00 31.34 H new ATOM 0 HD2 HIS A 23 -1.291 -0.393 6.189 1.00 23.45 H new ATOM 0 HE1 HIS A 23 1.052 3.101 6.736 1.00 71.33 H new ATOM 0 HE2 HIS A 23 -0.925 1.758 7.615 1.00 15.52 H new ATOM 378 N MET A 24 2.624 -1.982 2.150 1.00 51.13 N ATOM 379 CA MET A 24 2.966 -2.720 0.939 1.00 52.54 C ATOM 380 C MET A 24 3.690 -4.019 1.280 1.00 50.33 C ATOM 381 O MET A 24 3.251 -5.103 0.899 1.00 33.40 O ATOM 382 CB MET A 24 3.842 -1.860 0.024 1.00 21.13 C ATOM 383 CG MET A 24 3.228 -0.511 -0.311 1.00 1.43 C ATOM 384 SD MET A 24 2.605 -0.433 -2.001 1.00 54.10 S ATOM 385 CE MET A 24 0.998 0.312 -1.736 1.00 33.11 C ATOM 0 H MET A 24 2.884 -0.996 2.131 1.00 51.13 H new ATOM 0 HA MET A 24 2.040 -2.966 0.419 1.00 52.54 H new ATOM 0 HB2 MET A 24 4.808 -1.702 0.503 1.00 21.13 H new ATOM 0 HB3 MET A 24 4.031 -2.404 -0.901 1.00 21.13 H new ATOM 0 HG2 MET A 24 2.413 -0.305 0.383 1.00 1.43 H new ATOM 0 HG3 MET A 24 3.975 0.270 -0.167 1.00 1.43 H new ATOM 0 HE1 MET A 24 0.488 0.426 -2.692 1.00 33.11 H new ATOM 0 HE2 MET A 24 0.404 -0.327 -1.082 1.00 33.11 H new ATOM 0 HE3 MET A 24 1.123 1.290 -1.272 1.00 33.11 H new ATOM 395 N LYS A 25 4.800 -3.900 2.000 1.00 74.11 N ATOM 396 CA LYS A 25 5.584 -5.065 2.394 1.00 50.34 C ATOM 397 C LYS A 25 4.689 -6.149 2.986 1.00 32.23 C ATOM 398 O LYS A 25 4.815 -7.326 2.647 1.00 43.44 O ATOM 399 CB LYS A 25 6.656 -4.665 3.410 1.00 31.23 C ATOM 400 CG LYS A 25 7.650 -3.647 2.876 1.00 64.34 C ATOM 401 CD LYS A 25 8.198 -2.766 3.986 1.00 23.24 C ATOM 402 CE LYS A 25 9.517 -3.301 4.523 1.00 22.43 C ATOM 403 NZ LYS A 25 10.663 -2.926 3.651 1.00 3.41 N ATOM 0 H LYS A 25 5.177 -3.009 2.323 1.00 74.11 H new ATOM 0 HA LYS A 25 6.067 -5.464 1.502 1.00 50.34 H new ATOM 0 HB2 LYS A 25 6.170 -4.256 4.296 1.00 31.23 H new ATOM 0 HB3 LYS A 25 7.197 -5.557 3.726 1.00 31.23 H new ATOM 0 HG2 LYS A 25 8.472 -4.165 2.382 1.00 64.34 H new ATOM 0 HG3 LYS A 25 7.166 -3.025 2.123 1.00 64.34 H new ATOM 0 HD2 LYS A 25 8.341 -1.753 3.611 1.00 23.24 H new ATOM 0 HD3 LYS A 25 7.472 -2.706 4.796 1.00 23.24 H new ATOM 0 HE2 LYS A 25 9.684 -2.914 5.528 1.00 22.43 H new ATOM 0 HE3 LYS A 25 9.462 -4.387 4.604 1.00 22.43 H new ATOM 0 HZ1 LYS A 25 11.543 -3.309 4.051 1.00 3.41 H new ATOM 0 HZ2 LYS A 25 10.517 -3.317 2.698 1.00 3.41 H new ATOM 0 HZ3 LYS A 25 10.731 -1.890 3.594 1.00 3.41 H new ATOM 417 N ARG A 26 3.783 -5.745 3.870 1.00 45.04 N ATOM 418 CA ARG A 26 2.865 -6.682 4.508 1.00 54.31 C ATOM 419 C ARG A 26 2.217 -7.598 3.474 1.00 41.33 C ATOM 420 O ARG A 26 2.014 -8.787 3.723 1.00 4.54 O ATOM 421 CB ARG A 26 1.786 -5.925 5.283 1.00 44.32 C ATOM 422 CG ARG A 26 1.210 -6.710 6.450 1.00 71.53 C ATOM 423 CD ARG A 26 0.024 -7.560 6.019 1.00 55.45 C ATOM 424 NE ARG A 26 -0.915 -7.786 7.113 1.00 15.53 N ATOM 425 CZ ARG A 26 -1.676 -6.831 7.635 1.00 33.44 C ATOM 426 NH1 ARG A 26 -1.611 -5.592 7.162 1.00 44.43 N ATOM 427 NH2 ARG A 26 -2.508 -7.113 8.629 1.00 2.12 N ATOM 0 H ARG A 26 3.665 -4.775 4.161 1.00 45.04 H new ATOM 0 HA ARG A 26 3.438 -7.296 5.203 1.00 54.31 H new ATOM 0 HB2 ARG A 26 2.207 -4.991 5.657 1.00 44.32 H new ATOM 0 HB3 ARG A 26 0.979 -5.660 4.600 1.00 44.32 H new ATOM 0 HG2 ARG A 26 1.982 -7.351 6.876 1.00 71.53 H new ATOM 0 HG3 ARG A 26 0.899 -6.021 7.235 1.00 71.53 H new ATOM 0 HD2 ARG A 26 -0.492 -7.069 5.194 1.00 55.45 H new ATOM 0 HD3 ARG A 26 0.383 -8.519 5.645 1.00 55.45 H new ATOM 0 HE ARG A 26 -0.991 -8.728 7.497 1.00 15.53 H new ATOM 0 HH11 ARG A 26 -0.975 -5.371 6.395 1.00 44.43 H new ATOM 0 HH12 ARG A 26 -2.197 -4.861 7.565 1.00 44.43 H new ATOM 0 HH21 ARG A 26 -2.564 -8.064 8.993 1.00 2.12 H new ATOM 0 HH22 ARG A 26 -3.092 -6.379 9.029 1.00 2.12 H new ATOM 441 N ALA A 27 1.897 -7.037 2.313 1.00 25.34 N ATOM 442 CA ALA A 27 1.273 -7.801 1.241 1.00 74.34 C ATOM 443 C ALA A 27 2.154 -8.973 0.818 1.00 43.50 C ATOM 444 O ALA A 27 1.689 -10.108 0.717 1.00 73.35 O ATOM 445 CB ALA A 27 0.981 -6.901 0.049 1.00 43.22 C ATOM 0 H ALA A 27 2.060 -6.055 2.091 1.00 25.34 H new ATOM 0 HA ALA A 27 0.332 -8.203 1.616 1.00 74.34 H new ATOM 0 HB1 ALA A 27 0.515 -7.487 -0.743 1.00 43.22 H new ATOM 0 HB2 ALA A 27 0.306 -6.101 0.354 1.00 43.22 H new ATOM 0 HB3 ALA A 27 1.912 -6.470 -0.318 1.00 43.22 H new ATOM 451 N THR A 28 3.430 -8.690 0.572 1.00 2.32 N ATOM 452 CA THR A 28 4.376 -9.718 0.160 1.00 73.45 C ATOM 453 C THR A 28 4.583 -10.749 1.262 1.00 4.01 C ATOM 454 O THR A 28 4.996 -11.878 0.999 1.00 35.33 O ATOM 455 CB THR A 28 5.737 -9.109 -0.221 1.00 50.54 C ATOM 456 OG1 THR A 28 5.562 -7.761 -0.674 1.00 45.32 O ATOM 457 CG2 THR A 28 6.412 -9.930 -1.311 1.00 22.33 C ATOM 0 H THR A 28 3.831 -7.756 0.651 1.00 2.32 H new ATOM 0 HA THR A 28 3.948 -10.208 -0.715 1.00 73.45 H new ATOM 0 HB THR A 28 6.373 -9.116 0.664 1.00 50.54 H new ATOM 0 HG1 THR A 28 6.433 -7.380 -0.913 1.00 45.32 H new ATOM 0 HG21 THR A 28 7.372 -9.480 -1.564 1.00 22.33 H new ATOM 0 HG22 THR A 28 6.571 -10.948 -0.954 1.00 22.33 H new ATOM 0 HG23 THR A 28 5.777 -9.951 -2.197 1.00 22.33 H new ATOM 465 N GLN A 29 4.294 -10.353 2.497 1.00 23.15 N ATOM 466 CA GLN A 29 4.450 -11.245 3.641 1.00 3.11 C ATOM 467 C GLN A 29 3.282 -12.221 3.733 1.00 43.25 C ATOM 468 O GLN A 29 3.329 -13.190 4.493 1.00 14.40 O ATOM 469 CB GLN A 29 4.557 -10.436 4.934 1.00 21.43 C ATOM 470 CG GLN A 29 5.988 -10.127 5.345 1.00 42.35 C ATOM 471 CD GLN A 29 6.819 -9.587 4.198 1.00 1.01 C ATOM 472 OE1 GLN A 29 7.323 -10.346 3.370 1.00 52.45 O ATOM 473 NE2 GLN A 29 6.967 -8.269 4.144 1.00 13.33 N ATOM 0 H GLN A 29 3.951 -9.422 2.732 1.00 23.15 H new ATOM 0 HA GLN A 29 5.367 -11.817 3.502 1.00 3.11 H new ATOM 0 HB2 GLN A 29 4.013 -9.499 4.812 1.00 21.43 H new ATOM 0 HB3 GLN A 29 4.068 -10.986 5.738 1.00 21.43 H new ATOM 0 HG2 GLN A 29 5.980 -9.400 6.157 1.00 42.35 H new ATOM 0 HG3 GLN A 29 6.455 -11.033 5.732 1.00 42.35 H new ATOM 0 HE21 GLN A 29 6.531 -7.677 4.852 1.00 13.33 H new ATOM 0 HE22 GLN A 29 7.516 -7.848 3.395 1.00 13.33 H new ATOM 482 N ILE A 30 2.237 -11.963 2.954 1.00 42.12 N ATOM 483 CA ILE A 30 1.060 -12.820 2.948 1.00 1.21 C ATOM 484 C ILE A 30 0.709 -13.262 1.530 1.00 2.04 C ATOM 485 O ILE A 30 -0.324 -12.887 0.973 1.00 4.43 O ATOM 486 CB ILE A 30 -0.158 -12.109 3.569 1.00 14.32 C ATOM 487 CG1 ILE A 30 0.137 -11.713 5.016 1.00 61.34 C ATOM 488 CG2 ILE A 30 -1.387 -13.002 3.497 1.00 61.34 C ATOM 489 CD1 ILE A 30 -0.907 -10.799 5.618 1.00 54.02 C ATOM 0 H ILE A 30 2.182 -11.167 2.319 1.00 42.12 H new ATOM 0 HA ILE A 30 1.304 -13.696 3.549 1.00 1.21 H new ATOM 0 HB ILE A 30 -0.359 -11.202 2.999 1.00 14.32 H new ATOM 0 HG12 ILE A 30 0.211 -12.615 5.623 1.00 61.34 H new ATOM 0 HG13 ILE A 30 1.108 -11.219 5.058 1.00 61.34 H new ATOM 0 HG21 ILE A 30 -2.239 -12.485 3.940 1.00 61.34 H new ATOM 0 HG22 ILE A 30 -1.606 -13.236 2.455 1.00 61.34 H new ATOM 0 HG23 ILE A 30 -1.198 -13.925 4.044 1.00 61.34 H new ATOM 0 HD11 ILE A 30 -0.632 -10.560 6.645 1.00 54.02 H new ATOM 0 HD12 ILE A 30 -0.966 -9.880 5.035 1.00 54.02 H new ATOM 0 HD13 ILE A 30 -1.876 -11.298 5.608 1.00 54.02 H new ATOM 501 N PRO A 31 1.586 -14.080 0.933 1.00 12.21 N ATOM 502 CA PRO A 31 1.390 -14.593 -0.427 1.00 72.21 C ATOM 503 C PRO A 31 0.248 -15.601 -0.507 1.00 52.41 C ATOM 504 O PRO A 31 -0.226 -15.930 -1.593 1.00 72.34 O ATOM 505 CB PRO A 31 2.725 -15.273 -0.746 1.00 1.43 C ATOM 506 CG PRO A 31 3.290 -15.639 0.584 1.00 3.24 C ATOM 507 CD PRO A 31 2.839 -14.568 1.537 1.00 34.34 C ATOM 0 HA PRO A 31 1.121 -13.801 -1.126 1.00 72.21 H new ATOM 0 HB2 PRO A 31 2.581 -16.154 -1.371 1.00 1.43 H new ATOM 0 HB3 PRO A 31 3.391 -14.602 -1.289 1.00 1.43 H new ATOM 0 HG2 PRO A 31 2.934 -16.619 0.902 1.00 3.24 H new ATOM 0 HG3 PRO A 31 4.378 -15.692 0.544 1.00 3.24 H new ATOM 0 HD2 PRO A 31 2.674 -14.965 2.539 1.00 34.34 H new ATOM 0 HD3 PRO A 31 3.579 -13.772 1.627 1.00 34.34 H new ATOM 515 N SER A 32 -0.189 -16.085 0.651 1.00 54.13 N ATOM 516 CA SER A 32 -1.274 -17.058 0.711 1.00 0.34 C ATOM 517 C SER A 32 -2.466 -16.592 -0.119 1.00 61.33 C ATOM 518 O SER A 32 -3.081 -17.379 -0.839 1.00 73.34 O ATOM 519 CB SER A 32 -1.704 -17.284 2.161 1.00 53.41 C ATOM 520 OG SER A 32 -2.947 -17.962 2.224 1.00 3.41 O ATOM 0 H SER A 32 0.191 -15.820 1.560 1.00 54.13 H new ATOM 0 HA SER A 32 -0.910 -17.999 0.297 1.00 0.34 H new ATOM 0 HB2 SER A 32 -0.943 -17.864 2.683 1.00 53.41 H new ATOM 0 HB3 SER A 32 -1.782 -16.326 2.674 1.00 53.41 H new ATOM 0 HG SER A 32 -3.199 -18.096 3.161 1.00 3.41 H new ATOM 526 N TYR A 33 -2.790 -15.310 -0.011 1.00 2.25 N ATOM 527 CA TYR A 33 -3.911 -14.737 -0.748 1.00 64.24 C ATOM 528 C TYR A 33 -3.851 -15.130 -2.221 1.00 51.42 C ATOM 529 O TYR A 33 -4.873 -15.192 -2.902 1.00 32.40 O ATOM 530 CB TYR A 33 -3.913 -13.214 -0.615 1.00 1.43 C ATOM 531 CG TYR A 33 -2.934 -12.524 -1.538 1.00 45.55 C ATOM 532 CD1 TYR A 33 -1.589 -12.876 -1.544 1.00 62.32 C ATOM 533 CD2 TYR A 33 -3.352 -11.519 -2.402 1.00 62.43 C ATOM 534 CE1 TYR A 33 -0.690 -12.248 -2.385 1.00 21.34 C ATOM 535 CE2 TYR A 33 -2.461 -10.887 -3.248 1.00 21.30 C ATOM 536 CZ TYR A 33 -1.132 -11.254 -3.235 1.00 50.12 C ATOM 537 OH TYR A 33 -0.241 -10.626 -4.075 1.00 43.12 O ATOM 0 H TYR A 33 -2.292 -14.645 0.581 1.00 2.25 H new ATOM 0 HA TYR A 33 -4.833 -15.132 -0.321 1.00 64.24 H new ATOM 0 HB2 TYR A 33 -4.917 -12.841 -0.819 1.00 1.43 H new ATOM 0 HB3 TYR A 33 -3.678 -12.947 0.415 1.00 1.43 H new ATOM 0 HD1 TYR A 33 -1.241 -13.653 -0.880 1.00 62.32 H new ATOM 0 HD2 TYR A 33 -4.392 -11.227 -2.412 1.00 62.43 H new ATOM 0 HE1 TYR A 33 0.352 -12.533 -2.377 1.00 21.34 H new ATOM 0 HE2 TYR A 33 -2.803 -10.110 -3.916 1.00 21.30 H new ATOM 0 HH TYR A 33 -0.713 -9.952 -4.608 1.00 43.12 H new ATOM 547 N LYS A 34 -2.642 -15.395 -2.707 1.00 33.23 N ATOM 548 CA LYS A 34 -2.444 -15.784 -4.098 1.00 11.03 C ATOM 549 C LYS A 34 -3.421 -16.886 -4.499 1.00 1.50 C ATOM 550 O LYS A 34 -3.854 -16.957 -5.648 1.00 54.01 O ATOM 551 CB LYS A 34 -1.005 -16.259 -4.317 1.00 21.44 C ATOM 552 CG LYS A 34 0.010 -15.129 -4.331 1.00 61.12 C ATOM 553 CD LYS A 34 1.432 -15.661 -4.414 1.00 31.40 C ATOM 554 CE LYS A 34 1.811 -16.018 -5.843 1.00 2.21 C ATOM 555 NZ LYS A 34 1.562 -17.456 -6.139 1.00 32.24 N ATOM 0 H LYS A 34 -1.784 -15.347 -2.157 1.00 33.23 H new ATOM 0 HA LYS A 34 -2.631 -14.911 -4.723 1.00 11.03 H new ATOM 0 HB2 LYS A 34 -0.740 -16.965 -3.530 1.00 21.44 H new ATOM 0 HB3 LYS A 34 -0.949 -16.799 -5.262 1.00 21.44 H new ATOM 0 HG2 LYS A 34 -0.185 -14.473 -5.180 1.00 61.12 H new ATOM 0 HG3 LYS A 34 -0.102 -14.526 -3.430 1.00 61.12 H new ATOM 0 HD2 LYS A 34 2.125 -14.913 -4.029 1.00 31.40 H new ATOM 0 HD3 LYS A 34 1.530 -16.542 -3.780 1.00 31.40 H new ATOM 0 HE2 LYS A 34 1.239 -15.400 -6.536 1.00 2.21 H new ATOM 0 HE3 LYS A 34 2.864 -15.790 -6.007 1.00 2.21 H new ATOM 0 HZ1 LYS A 34 2.455 -17.915 -6.409 1.00 32.24 H new ATOM 0 HZ2 LYS A 34 1.175 -17.922 -5.294 1.00 32.24 H new ATOM 0 HZ3 LYS A 34 0.881 -17.537 -6.921 1.00 32.24 H new ATOM 569 N LYS A 35 -3.763 -17.743 -3.544 1.00 42.10 N ATOM 570 CA LYS A 35 -4.691 -18.839 -3.794 1.00 72.52 C ATOM 571 C LYS A 35 -6.074 -18.522 -3.232 1.00 70.14 C ATOM 572 O LYS A 35 -7.078 -19.081 -3.677 1.00 74.40 O ATOM 573 CB LYS A 35 -4.162 -20.134 -3.174 1.00 51.10 C ATOM 574 CG LYS A 35 -4.181 -20.134 -1.655 1.00 35.13 C ATOM 575 CD LYS A 35 -2.818 -20.481 -1.080 1.00 63.43 C ATOM 576 CE LYS A 35 -2.494 -21.955 -1.268 1.00 34.01 C ATOM 577 NZ LYS A 35 -2.901 -22.769 -0.090 1.00 30.10 N ATOM 0 H LYS A 35 -3.411 -17.700 -2.588 1.00 42.10 H new ATOM 0 HA LYS A 35 -4.778 -18.968 -4.873 1.00 72.52 H new ATOM 0 HB2 LYS A 35 -4.759 -20.971 -3.536 1.00 51.10 H new ATOM 0 HB3 LYS A 35 -3.140 -20.300 -3.516 1.00 51.10 H new ATOM 0 HG2 LYS A 35 -4.490 -19.153 -1.294 1.00 35.13 H new ATOM 0 HG3 LYS A 35 -4.920 -20.852 -1.300 1.00 35.13 H new ATOM 0 HD2 LYS A 35 -2.052 -19.874 -1.564 1.00 63.43 H new ATOM 0 HD3 LYS A 35 -2.796 -20.235 -0.018 1.00 63.43 H new ATOM 0 HE2 LYS A 35 -3.001 -22.327 -2.158 1.00 34.01 H new ATOM 0 HE3 LYS A 35 -1.424 -22.072 -1.438 1.00 34.01 H new ATOM 0 HZ1 LYS A 35 -2.663 -23.767 -0.259 1.00 30.10 H new ATOM 0 HZ2 LYS A 35 -2.399 -22.431 0.756 1.00 30.10 H new ATOM 0 HZ3 LYS A 35 -3.927 -22.678 0.057 1.00 30.10 H new