USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 Set 1.1: A 28 THR OG1 : rot -66:sc= 1.26 USER MOD Set 1.2: A 29 GLN : amide:sc= 0.00496 X(o=1.3,f=1.2) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0425 K(o=-0.042,f=-2.6) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= -0.261 (180deg=-0.896) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -152:sc= -0.756 (180deg=-2.28) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.110 13.678 4.215 1.00 21.40 N ATOM 223 CA GLY A 14 7.857 12.590 3.610 1.00 34.54 C ATOM 224 C GLY A 14 7.793 11.316 4.430 1.00 33.32 C ATOM 225 O GLY A 14 7.627 10.226 3.884 1.00 22.21 O ATOM 0 HA2 GLY A 14 7.465 12.396 2.611 1.00 34.54 H new ATOM 0 HA3 GLY A 14 8.898 12.890 3.491 1.00 34.54 H new ATOM 229 N VAL A 15 7.926 11.456 5.746 1.00 71.24 N ATOM 230 CA VAL A 15 7.885 10.305 6.643 1.00 20.15 C ATOM 231 C VAL A 15 6.691 9.410 6.332 1.00 2.40 C ATOM 232 O VAL A 15 6.794 8.184 6.380 1.00 71.32 O ATOM 233 CB VAL A 15 7.813 10.749 8.118 1.00 73.32 C ATOM 234 CG1 VAL A 15 7.740 9.538 9.034 1.00 74.34 C ATOM 235 CG2 VAL A 15 9.004 11.623 8.471 1.00 41.10 C ATOM 0 H VAL A 15 8.063 12.352 6.214 1.00 71.24 H new ATOM 0 HA VAL A 15 8.806 9.743 6.485 1.00 20.15 H new ATOM 0 HB VAL A 15 6.907 11.338 8.259 1.00 73.32 H new ATOM 0 HG11 VAL A 15 7.690 9.869 10.071 1.00 74.34 H new ATOM 0 HG12 VAL A 15 6.851 8.955 8.796 1.00 74.34 H new ATOM 0 HG13 VAL A 15 8.627 8.921 8.893 1.00 74.34 H new ATOM 0 HG21 VAL A 15 8.936 11.926 9.516 1.00 41.10 H new ATOM 0 HG22 VAL A 15 9.926 11.062 8.316 1.00 41.10 H new ATOM 0 HG23 VAL A 15 9.007 12.508 7.835 1.00 41.10 H new ATOM 245 N LEU A 16 5.561 10.029 6.014 1.00 23.03 N ATOM 246 CA LEU A 16 4.345 9.287 5.695 1.00 2.32 C ATOM 247 C LEU A 16 4.633 8.177 4.691 1.00 1.01 C ATOM 248 O LEU A 16 4.325 7.011 4.934 1.00 64.22 O ATOM 249 CB LEU A 16 3.280 10.232 5.137 1.00 32.14 C ATOM 250 CG LEU A 16 1.874 9.649 4.994 1.00 41.13 C ATOM 251 CD1 LEU A 16 1.383 9.107 6.327 1.00 24.10 C ATOM 252 CD2 LEU A 16 0.913 10.699 4.456 1.00 25.22 C ATOM 0 H LEU A 16 5.460 11.043 5.970 1.00 23.03 H new ATOM 0 HA LEU A 16 3.974 8.833 6.614 1.00 2.32 H new ATOM 0 HB2 LEU A 16 3.225 11.107 5.784 1.00 32.14 H new ATOM 0 HB3 LEU A 16 3.609 10.580 4.158 1.00 32.14 H new ATOM 0 HG LEU A 16 1.914 8.824 4.283 1.00 41.13 H new ATOM 0 HD11 LEU A 16 0.381 8.696 6.206 1.00 24.10 H new ATOM 0 HD12 LEU A 16 2.057 8.323 6.672 1.00 24.10 H new ATOM 0 HD13 LEU A 16 1.358 9.913 7.061 1.00 24.10 H new ATOM 0 HD21 LEU A 16 -0.083 10.266 4.361 1.00 25.22 H new ATOM 0 HD22 LEU A 16 0.877 11.545 5.142 1.00 25.22 H new ATOM 0 HD23 LEU A 16 1.256 11.039 3.479 1.00 25.22 H new ATOM 264 N VAL A 17 5.231 8.547 3.561 1.00 21.05 N ATOM 265 CA VAL A 17 5.564 7.582 2.522 1.00 33.45 C ATOM 266 C VAL A 17 6.268 6.365 3.107 1.00 70.04 C ATOM 267 O VAL A 17 5.858 5.227 2.879 1.00 53.22 O ATOM 268 CB VAL A 17 6.462 8.210 1.439 1.00 25.52 C ATOM 269 CG1 VAL A 17 6.719 7.218 0.316 1.00 41.03 C ATOM 270 CG2 VAL A 17 5.831 9.486 0.899 1.00 4.50 C ATOM 0 H VAL A 17 5.494 9.508 3.344 1.00 21.05 H new ATOM 0 HA VAL A 17 4.624 7.270 2.068 1.00 33.45 H new ATOM 0 HB VAL A 17 7.420 8.467 1.891 1.00 25.52 H new ATOM 0 HG11 VAL A 17 7.355 7.680 -0.439 1.00 41.03 H new ATOM 0 HG12 VAL A 17 7.215 6.335 0.717 1.00 41.03 H new ATOM 0 HG13 VAL A 17 5.771 6.927 -0.137 1.00 41.03 H new ATOM 0 HG21 VAL A 17 6.478 9.917 0.135 1.00 4.50 H new ATOM 0 HG22 VAL A 17 4.859 9.255 0.463 1.00 4.50 H new ATOM 0 HG23 VAL A 17 5.703 10.201 1.712 1.00 4.50 H new ATOM 280 N ASN A 18 7.333 6.611 3.865 1.00 14.01 N ATOM 281 CA ASN A 18 8.096 5.535 4.484 1.00 42.51 C ATOM 282 C ASN A 18 7.171 4.545 5.184 1.00 50.25 C ATOM 283 O ASN A 18 7.181 3.352 4.884 1.00 50.04 O ATOM 284 CB ASN A 18 9.103 6.105 5.485 1.00 52.32 C ATOM 285 CG ASN A 18 10.518 5.627 5.218 1.00 2.31 C ATOM 286 OD1 ASN A 18 10.773 4.427 5.134 1.00 70.44 O ATOM 287 ND2 ASN A 18 11.445 6.569 5.086 1.00 12.35 N ATOM 0 H ASN A 18 7.686 7.547 4.065 1.00 14.01 H new ATOM 0 HA ASN A 18 8.635 5.007 3.697 1.00 42.51 H new ATOM 0 HB2 ASN A 18 9.076 7.194 5.443 1.00 52.32 H new ATOM 0 HB3 ASN A 18 8.810 5.818 6.495 1.00 52.32 H new ATOM 0 HD21 ASN A 18 12.415 6.309 4.907 1.00 12.35 H new ATOM 0 HD22 ASN A 18 11.187 7.553 5.163 1.00 12.35 H new ATOM 294 N GLU A 19 6.375 5.049 6.121 1.00 25.24 N ATOM 295 CA GLU A 19 5.444 4.209 6.866 1.00 75.35 C ATOM 296 C GLU A 19 4.644 3.315 5.920 1.00 65.12 C ATOM 297 O GLU A 19 4.569 2.101 6.115 1.00 33.32 O ATOM 298 CB GLU A 19 4.491 5.073 7.695 1.00 54.15 C ATOM 299 CG GLU A 19 5.182 5.846 8.805 1.00 34.21 C ATOM 300 CD GLU A 19 4.239 6.777 9.542 1.00 11.14 C ATOM 301 OE1 GLU A 19 3.094 6.366 9.818 1.00 23.40 O ATOM 302 OE2 GLU A 19 4.648 7.919 9.841 1.00 11.00 O ATOM 0 H GLU A 19 6.356 6.035 6.383 1.00 25.24 H new ATOM 0 HA GLU A 19 6.024 3.575 7.537 1.00 75.35 H new ATOM 0 HB2 GLU A 19 3.984 5.777 7.035 1.00 54.15 H new ATOM 0 HB3 GLU A 19 3.722 4.435 8.132 1.00 54.15 H new ATOM 0 HG2 GLU A 19 5.620 5.143 9.514 1.00 34.21 H new ATOM 0 HG3 GLU A 19 6.003 6.426 8.382 1.00 34.21 H new ATOM 309 N ILE A 20 4.050 3.924 4.900 1.00 63.22 N ATOM 310 CA ILE A 20 3.258 3.184 3.927 1.00 45.11 C ATOM 311 C ILE A 20 4.007 1.950 3.432 1.00 21.44 C ATOM 312 O ILE A 20 3.443 0.856 3.357 1.00 3.45 O ATOM 313 CB ILE A 20 2.885 4.063 2.720 1.00 2.22 C ATOM 314 CG1 ILE A 20 2.074 5.278 3.177 1.00 62.43 C ATOM 315 CG2 ILE A 20 2.104 3.253 1.695 1.00 51.33 C ATOM 316 CD1 ILE A 20 0.741 4.917 3.791 1.00 2.23 C ATOM 0 H ILE A 20 4.102 4.928 4.726 1.00 63.22 H new ATOM 0 HA ILE A 20 2.345 2.872 4.435 1.00 45.11 H new ATOM 0 HB ILE A 20 3.803 4.418 2.251 1.00 2.22 H new ATOM 0 HG12 ILE A 20 2.659 5.843 3.903 1.00 62.43 H new ATOM 0 HG13 ILE A 20 1.906 5.935 2.323 1.00 62.43 H new ATOM 0 HG21 ILE A 20 1.848 3.889 0.848 1.00 51.33 H new ATOM 0 HG22 ILE A 20 2.713 2.418 1.351 1.00 51.33 H new ATOM 0 HG23 ILE A 20 1.191 2.872 2.152 1.00 51.33 H new ATOM 0 HD11 ILE A 20 0.221 5.826 4.092 1.00 2.23 H new ATOM 0 HD12 ILE A 20 0.138 4.379 3.060 1.00 2.23 H new ATOM 0 HD13 ILE A 20 0.902 4.285 4.665 1.00 2.23 H new ATOM 328 N LEU A 21 5.278 2.134 3.097 1.00 64.15 N ATOM 329 CA LEU A 21 6.107 1.035 2.612 1.00 73.31 C ATOM 330 C LEU A 21 5.974 -0.188 3.513 1.00 41.01 C ATOM 331 O LEU A 21 5.732 -1.297 3.039 1.00 54.31 O ATOM 332 CB LEU A 21 7.571 1.470 2.535 1.00 13.20 C ATOM 333 CG LEU A 21 7.835 2.826 1.879 1.00 75.25 C ATOM 334 CD1 LEU A 21 9.329 3.057 1.713 1.00 2.11 C ATOM 335 CD2 LEU A 21 7.128 2.915 0.536 1.00 35.23 C ATOM 0 H LEU A 21 5.758 3.032 3.152 1.00 64.15 H new ATOM 0 HA LEU A 21 5.761 0.766 1.614 1.00 73.31 H new ATOM 0 HB2 LEU A 21 7.976 1.493 3.547 1.00 13.20 H new ATOM 0 HB3 LEU A 21 8.127 0.709 1.987 1.00 13.20 H new ATOM 0 HG LEU A 21 7.438 3.606 2.529 1.00 75.25 H new ATOM 0 HD11 LEU A 21 9.497 4.027 1.245 1.00 2.11 H new ATOM 0 HD12 LEU A 21 9.811 3.038 2.690 1.00 2.11 H new ATOM 0 HD13 LEU A 21 9.751 2.272 1.085 1.00 2.11 H new ATOM 0 HD21 LEU A 21 7.327 3.887 0.084 1.00 35.23 H new ATOM 0 HD22 LEU A 21 7.495 2.127 -0.121 1.00 35.23 H new ATOM 0 HD23 LEU A 21 6.054 2.796 0.681 1.00 35.23 H new ATOM 347 N ASN A 22 6.133 0.024 4.816 1.00 72.12 N ATOM 348 CA ASN A 22 6.029 -1.061 5.785 1.00 34.43 C ATOM 349 C ASN A 22 4.771 -1.890 5.540 1.00 24.32 C ATOM 350 O ASN A 22 4.845 -3.096 5.301 1.00 43.43 O ATOM 351 CB ASN A 22 6.015 -0.502 7.208 1.00 1.45 C ATOM 352 CG ASN A 22 7.286 -0.826 7.969 1.00 52.15 C ATOM 353 OD1 ASN A 22 7.327 -1.768 8.760 1.00 53.24 O ATOM 354 ND2 ASN A 22 8.334 -0.045 7.731 1.00 12.13 N ATOM 0 H ASN A 22 6.334 0.937 5.225 1.00 72.12 H new ATOM 0 HA ASN A 22 6.898 -1.707 5.664 1.00 34.43 H new ATOM 0 HB2 ASN A 22 5.884 0.579 7.169 1.00 1.45 H new ATOM 0 HB3 ASN A 22 5.159 -0.908 7.747 1.00 1.45 H new ATOM 0 HD21 ASN A 22 9.217 -0.216 8.212 1.00 12.13 H new ATOM 0 HD22 ASN A 22 8.256 0.725 7.067 1.00 12.13 H new ATOM 361 N HIS A 23 3.616 -1.235 5.601 1.00 21.55 N ATOM 362 CA HIS A 23 2.342 -1.911 5.385 1.00 64.00 C ATOM 363 C HIS A 23 2.378 -2.743 4.109 1.00 61.34 C ATOM 364 O HIS A 23 2.158 -3.954 4.140 1.00 72.04 O ATOM 365 CB HIS A 23 1.205 -0.890 5.311 1.00 30.50 C ATOM 366 CG HIS A 23 1.151 0.033 6.489 1.00 34.14 C ATOM 367 ND1 HIS A 23 1.845 1.223 6.543 1.00 24.30 N ATOM 368 CD2 HIS A 23 0.478 -0.063 7.660 1.00 33.31 C ATOM 369 CE1 HIS A 23 1.603 1.818 7.698 1.00 33.11 C ATOM 370 NE2 HIS A 23 0.775 1.058 8.394 1.00 63.32 N ATOM 0 H HIS A 23 3.536 -0.237 5.798 1.00 21.55 H new ATOM 0 HA HIS A 23 2.166 -2.579 6.228 1.00 64.00 H new ATOM 0 HB2 HIS A 23 1.317 -0.299 4.402 1.00 30.50 H new ATOM 0 HB3 HIS A 23 0.256 -1.420 5.232 1.00 30.50 H new ATOM 0 HD2 HIS A 23 -0.172 -0.872 7.961 1.00 33.31 H new ATOM 0 HE1 HIS A 23 2.012 2.765 8.019 1.00 33.11 H new ATOM 0 HE2 HIS A 23 0.416 1.270 9.325 1.00 63.32 H new ATOM 378 N MET A 24 2.656 -2.088 2.988 1.00 34.41 N ATOM 379 CA MET A 24 2.722 -2.770 1.700 1.00 75.21 C ATOM 380 C MET A 24 3.585 -4.023 1.791 1.00 64.31 C ATOM 381 O MET A 24 3.128 -5.128 1.490 1.00 3.32 O ATOM 382 CB MET A 24 3.279 -1.830 0.628 1.00 21.34 C ATOM 383 CG MET A 24 2.554 -0.496 0.554 1.00 62.24 C ATOM 384 SD MET A 24 1.623 -0.298 -0.978 1.00 23.40 S ATOM 385 CE MET A 24 0.004 -0.870 -0.466 1.00 64.04 C ATOM 0 H MET A 24 2.839 -1.086 2.944 1.00 34.41 H new ATOM 0 HA MET A 24 1.710 -3.067 1.423 1.00 75.21 H new ATOM 0 HB2 MET A 24 4.335 -1.650 0.828 1.00 21.34 H new ATOM 0 HB3 MET A 24 3.218 -2.322 -0.343 1.00 21.34 H new ATOM 0 HG2 MET A 24 1.875 -0.408 1.402 1.00 62.24 H new ATOM 0 HG3 MET A 24 3.279 0.313 0.642 1.00 62.24 H new ATOM 0 HE1 MET A 24 -0.686 -0.808 -1.307 1.00 64.04 H new ATOM 0 HE2 MET A 24 0.073 -1.904 -0.129 1.00 64.04 H new ATOM 0 HE3 MET A 24 -0.361 -0.246 0.350 1.00 64.04 H new ATOM 395 N LYS A 25 4.835 -3.849 2.209 1.00 0.03 N ATOM 396 CA LYS A 25 5.761 -4.966 2.341 1.00 4.41 C ATOM 397 C LYS A 25 5.116 -6.121 3.098 1.00 64.43 C ATOM 398 O LYS A 25 5.106 -7.258 2.623 1.00 64.32 O ATOM 399 CB LYS A 25 7.033 -4.515 3.063 1.00 25.44 C ATOM 400 CG LYS A 25 7.877 -3.541 2.261 1.00 34.14 C ATOM 401 CD LYS A 25 9.116 -3.112 3.028 1.00 2.45 C ATOM 402 CE LYS A 25 10.160 -2.504 2.106 1.00 33.11 C ATOM 403 NZ LYS A 25 9.996 -1.031 1.971 1.00 23.12 N ATOM 0 H LYS A 25 5.229 -2.943 2.462 1.00 0.03 H new ATOM 0 HA LYS A 25 6.021 -5.312 1.340 1.00 4.41 H new ATOM 0 HB2 LYS A 25 6.757 -4.050 4.009 1.00 25.44 H new ATOM 0 HB3 LYS A 25 7.635 -5.392 3.302 1.00 25.44 H new ATOM 0 HG2 LYS A 25 8.173 -4.005 1.320 1.00 34.14 H new ATOM 0 HG3 LYS A 25 7.281 -2.663 2.010 1.00 34.14 H new ATOM 0 HD2 LYS A 25 8.838 -2.387 3.793 1.00 2.45 H new ATOM 0 HD3 LYS A 25 9.542 -3.973 3.544 1.00 2.45 H new ATOM 0 HE2 LYS A 25 11.156 -2.724 2.491 1.00 33.11 H new ATOM 0 HE3 LYS A 25 10.089 -2.968 1.122 1.00 33.11 H new ATOM 0 HZ1 LYS A 25 10.931 -0.584 1.883 1.00 23.12 H new ATOM 0 HZ2 LYS A 25 9.430 -0.821 1.124 1.00 23.12 H new ATOM 0 HZ3 LYS A 25 9.512 -0.657 2.812 1.00 23.12 H new ATOM 417 N ARG A 26 4.576 -5.824 4.276 1.00 54.53 N ATOM 418 CA ARG A 26 3.929 -6.840 5.098 1.00 2.05 C ATOM 419 C ARG A 26 2.952 -7.668 4.268 1.00 62.11 C ATOM 420 O ARG A 26 2.809 -8.872 4.479 1.00 43.01 O ATOM 421 CB ARG A 26 3.193 -6.186 6.268 1.00 11.54 C ATOM 422 CG ARG A 26 2.499 -7.180 7.183 1.00 63.35 C ATOM 423 CD ARG A 26 2.238 -6.584 8.559 1.00 75.21 C ATOM 424 NE ARG A 26 1.093 -5.677 8.553 1.00 33.11 N ATOM 425 CZ ARG A 26 0.606 -5.103 9.648 1.00 32.44 C ATOM 426 NH1 ARG A 26 1.161 -5.341 10.829 1.00 12.12 N ATOM 427 NH2 ARG A 26 -0.438 -4.288 9.562 1.00 23.13 N ATOM 0 H ARG A 26 4.574 -4.888 4.682 1.00 54.53 H new ATOM 0 HA ARG A 26 4.701 -7.503 5.488 1.00 2.05 H new ATOM 0 HB2 ARG A 26 3.904 -5.602 6.853 1.00 11.54 H new ATOM 0 HB3 ARG A 26 2.453 -5.488 5.876 1.00 11.54 H new ATOM 0 HG2 ARG A 26 1.555 -7.491 6.735 1.00 63.35 H new ATOM 0 HG3 ARG A 26 3.114 -8.074 7.283 1.00 63.35 H new ATOM 0 HD2 ARG A 26 2.061 -7.387 9.274 1.00 75.21 H new ATOM 0 HD3 ARG A 26 3.125 -6.047 8.896 1.00 75.21 H new ATOM 0 HE ARG A 26 0.643 -5.473 7.660 1.00 33.11 H new ATOM 0 HH11 ARG A 26 1.964 -5.966 10.898 1.00 12.12 H new ATOM 0 HH12 ARG A 26 0.785 -4.899 11.668 1.00 12.12 H new ATOM 0 HH21 ARG A 26 -0.867 -4.102 8.655 1.00 23.13 H new ATOM 0 HH22 ARG A 26 -0.812 -3.847 10.403 1.00 23.13 H new ATOM 441 N ALA A 27 2.282 -7.014 3.326 1.00 14.22 N ATOM 442 CA ALA A 27 1.321 -7.691 2.464 1.00 54.21 C ATOM 443 C ALA A 27 1.993 -8.792 1.649 1.00 25.52 C ATOM 444 O ALA A 27 1.501 -9.919 1.584 1.00 41.01 O ATOM 445 CB ALA A 27 0.642 -6.689 1.540 1.00 3.53 C ATOM 0 H ALA A 27 2.387 -6.017 3.140 1.00 14.22 H new ATOM 0 HA ALA A 27 0.566 -8.154 3.099 1.00 54.21 H new ATOM 0 HB1 ALA A 27 -0.073 -7.209 0.902 1.00 3.53 H new ATOM 0 HB2 ALA A 27 0.120 -5.941 2.136 1.00 3.53 H new ATOM 0 HB3 ALA A 27 1.393 -6.199 0.920 1.00 3.53 H new ATOM 451 N THR A 28 3.119 -8.459 1.027 1.00 43.52 N ATOM 452 CA THR A 28 3.857 -9.417 0.217 1.00 75.12 C ATOM 453 C THR A 28 4.269 -10.633 1.040 1.00 13.23 C ATOM 454 O THR A 28 4.524 -11.705 0.494 1.00 23.50 O ATOM 455 CB THR A 28 5.116 -8.779 -0.403 1.00 24.41 C ATOM 456 OG1 THR A 28 6.105 -8.566 0.610 1.00 24.44 O ATOM 457 CG2 THR A 28 4.778 -7.457 -1.075 1.00 71.34 C ATOM 0 H THR A 28 3.540 -7.531 1.069 1.00 43.52 H new ATOM 0 HA THR A 28 3.188 -9.734 -0.583 1.00 75.12 H new ATOM 0 HB THR A 28 5.509 -9.461 -1.157 1.00 24.41 H new ATOM 0 HG1 THR A 28 5.784 -7.892 1.244 1.00 24.44 H new ATOM 0 HG21 THR A 28 5.682 -7.026 -1.505 1.00 71.34 H new ATOM 0 HG22 THR A 28 4.046 -7.627 -1.865 1.00 71.34 H new ATOM 0 HG23 THR A 28 4.363 -6.770 -0.338 1.00 71.34 H new ATOM 465 N GLN A 29 4.332 -10.456 2.355 1.00 21.54 N ATOM 466 CA GLN A 29 4.714 -11.538 3.254 1.00 44.13 C ATOM 467 C GLN A 29 3.601 -12.577 3.359 1.00 13.41 C ATOM 468 O GLN A 29 3.805 -13.668 3.892 1.00 44.31 O ATOM 469 CB GLN A 29 5.044 -10.986 4.642 1.00 25.53 C ATOM 470 CG GLN A 29 5.995 -9.802 4.614 1.00 2.13 C ATOM 471 CD GLN A 29 7.270 -10.093 3.846 1.00 64.20 C ATOM 472 OE1 GLN A 29 7.876 -11.152 4.008 1.00 42.52 O ATOM 473 NE2 GLN A 29 7.682 -9.153 3.004 1.00 12.52 N ATOM 0 H GLN A 29 4.123 -9.573 2.822 1.00 21.54 H new ATOM 0 HA GLN A 29 5.601 -12.021 2.843 1.00 44.13 H new ATOM 0 HB2 GLN A 29 4.119 -10.687 5.134 1.00 25.53 H new ATOM 0 HB3 GLN A 29 5.484 -11.781 5.245 1.00 25.53 H new ATOM 0 HG2 GLN A 29 5.491 -8.947 4.163 1.00 2.13 H new ATOM 0 HG3 GLN A 29 6.248 -9.520 5.636 1.00 2.13 H new ATOM 0 HE21 GLN A 29 7.148 -8.290 2.902 1.00 12.52 H new ATOM 0 HE22 GLN A 29 8.533 -9.294 2.459 1.00 12.52 H new ATOM 482 N ILE A 30 2.425 -12.230 2.847 1.00 72.11 N ATOM 483 CA ILE A 30 1.282 -13.133 2.883 1.00 33.11 C ATOM 484 C ILE A 30 0.710 -13.351 1.485 1.00 24.14 C ATOM 485 O ILE A 30 -0.403 -12.931 1.170 1.00 2.02 O ATOM 486 CB ILE A 30 0.168 -12.594 3.802 1.00 14.03 C ATOM 487 CG1 ILE A 30 0.732 -12.273 5.186 1.00 23.14 C ATOM 488 CG2 ILE A 30 -0.966 -13.603 3.905 1.00 35.45 C ATOM 489 CD1 ILE A 30 1.269 -13.483 5.916 1.00 54.14 C ATOM 0 H ILE A 30 2.239 -11.331 2.403 1.00 72.11 H new ATOM 0 HA ILE A 30 1.642 -14.083 3.279 1.00 33.11 H new ATOM 0 HB ILE A 30 -0.228 -11.675 3.371 1.00 14.03 H new ATOM 0 HG12 ILE A 30 1.530 -11.538 5.082 1.00 23.14 H new ATOM 0 HG13 ILE A 30 -0.050 -11.812 5.790 1.00 23.14 H new ATOM 0 HG21 ILE A 30 -1.745 -13.209 4.557 1.00 35.45 H new ATOM 0 HG22 ILE A 30 -1.381 -13.787 2.914 1.00 35.45 H new ATOM 0 HG23 ILE A 30 -0.585 -14.537 4.318 1.00 35.45 H new ATOM 0 HD11 ILE A 30 1.653 -13.180 6.890 1.00 54.14 H new ATOM 0 HD12 ILE A 30 0.469 -14.211 6.052 1.00 54.14 H new ATOM 0 HD13 ILE A 30 2.073 -13.932 5.333 1.00 54.14 H new ATOM 501 N PRO A 31 1.487 -14.029 0.629 1.00 51.34 N ATOM 502 CA PRO A 31 1.080 -14.323 -0.748 1.00 13.35 C ATOM 503 C PRO A 31 -0.050 -15.345 -0.814 1.00 44.42 C ATOM 504 O PRO A 31 -0.504 -15.715 -1.896 1.00 54.42 O ATOM 505 CB PRO A 31 2.351 -14.890 -1.382 1.00 14.02 C ATOM 506 CG PRO A 31 3.128 -15.446 -0.240 1.00 52.20 C ATOM 507 CD PRO A 31 2.825 -14.560 0.938 1.00 74.21 C ATOM 0 HA PRO A 31 0.693 -13.439 -1.255 1.00 13.35 H new ATOM 0 HB2 PRO A 31 2.117 -15.662 -2.115 1.00 14.02 H new ATOM 0 HB3 PRO A 31 2.913 -14.115 -1.903 1.00 14.02 H new ATOM 0 HG2 PRO A 31 2.839 -16.477 -0.037 1.00 52.20 H new ATOM 0 HG3 PRO A 31 4.196 -15.451 -0.460 1.00 52.20 H new ATOM 0 HD2 PRO A 31 2.829 -15.120 1.873 1.00 74.21 H new ATOM 0 HD3 PRO A 31 3.560 -13.762 1.041 1.00 74.21 H new ATOM 515 N SER A 32 -0.499 -15.797 0.353 1.00 45.13 N ATOM 516 CA SER A 32 -1.574 -16.780 0.429 1.00 73.12 C ATOM 517 C SER A 32 -2.750 -16.367 -0.450 1.00 73.45 C ATOM 518 O SER A 32 -3.383 -17.205 -1.096 1.00 2.43 O ATOM 519 CB SER A 32 -2.038 -16.949 1.876 1.00 23.05 C ATOM 520 OG SER A 32 -1.045 -17.584 2.660 1.00 25.02 O ATOM 0 H SER A 32 -0.135 -15.498 1.258 1.00 45.13 H new ATOM 0 HA SER A 32 -1.188 -17.733 0.066 1.00 73.12 H new ATOM 0 HB2 SER A 32 -2.273 -15.974 2.302 1.00 23.05 H new ATOM 0 HB3 SER A 32 -2.956 -17.537 1.900 1.00 23.05 H new ATOM 0 HG SER A 32 -1.366 -17.678 3.581 1.00 25.02 H new ATOM 526 N TYR A 33 -3.038 -15.071 -0.472 1.00 1.52 N ATOM 527 CA TYR A 33 -4.140 -14.544 -1.269 1.00 71.33 C ATOM 528 C TYR A 33 -4.084 -15.080 -2.696 1.00 53.32 C ATOM 529 O TYR A 33 -5.104 -15.177 -3.379 1.00 43.13 O ATOM 530 CB TYR A 33 -4.104 -13.016 -1.283 1.00 10.44 C ATOM 531 CG TYR A 33 -2.816 -12.446 -1.833 1.00 2.11 C ATOM 532 CD1 TYR A 33 -2.539 -12.489 -3.193 1.00 0.31 C ATOM 533 CD2 TYR A 33 -1.875 -11.865 -0.990 1.00 14.00 C ATOM 534 CE1 TYR A 33 -1.362 -11.969 -3.699 1.00 13.11 C ATOM 535 CE2 TYR A 33 -0.698 -11.342 -1.487 1.00 55.12 C ATOM 536 CZ TYR A 33 -0.445 -11.397 -2.843 1.00 31.03 C ATOM 537 OH TYR A 33 0.727 -10.879 -3.343 1.00 13.23 O ATOM 0 H TYR A 33 -2.523 -14.365 0.054 1.00 1.52 H new ATOM 0 HA TYR A 33 -5.074 -14.873 -0.813 1.00 71.33 H new ATOM 0 HB2 TYR A 33 -4.939 -12.647 -1.879 1.00 10.44 H new ATOM 0 HB3 TYR A 33 -4.250 -12.648 -0.267 1.00 10.44 H new ATOM 0 HD1 TYR A 33 -3.255 -12.936 -3.867 1.00 0.31 H new ATOM 0 HD2 TYR A 33 -2.068 -11.822 0.072 1.00 14.00 H new ATOM 0 HE1 TYR A 33 -1.162 -12.011 -4.759 1.00 13.11 H new ATOM 0 HE2 TYR A 33 0.021 -10.892 -0.818 1.00 55.12 H new ATOM 0 HH TYR A 33 1.262 -10.512 -2.608 1.00 13.23 H new ATOM 547 N LYS A 34 -2.880 -15.424 -3.143 1.00 75.40 N ATOM 548 CA LYS A 34 -2.686 -15.952 -4.489 1.00 75.12 C ATOM 549 C LYS A 34 -3.693 -17.057 -4.793 1.00 24.32 C ATOM 550 O LYS A 34 -4.142 -17.207 -5.929 1.00 33.53 O ATOM 551 CB LYS A 34 -1.262 -16.487 -4.649 1.00 30.14 C ATOM 552 CG LYS A 34 -0.237 -15.410 -4.961 1.00 24.21 C ATOM 553 CD LYS A 34 1.154 -15.815 -4.501 1.00 23.01 C ATOM 554 CE LYS A 34 1.960 -16.424 -5.638 1.00 40.41 C ATOM 555 NZ LYS A 34 3.241 -17.010 -5.155 1.00 72.43 N ATOM 0 H LYS A 34 -2.024 -15.347 -2.593 1.00 75.40 H new ATOM 0 HA LYS A 34 -2.844 -15.138 -5.196 1.00 75.12 H new ATOM 0 HB2 LYS A 34 -0.970 -16.999 -3.732 1.00 30.14 H new ATOM 0 HB3 LYS A 34 -1.250 -17.230 -5.447 1.00 30.14 H new ATOM 0 HG2 LYS A 34 -0.225 -15.218 -6.034 1.00 24.21 H new ATOM 0 HG3 LYS A 34 -0.526 -14.479 -4.473 1.00 24.21 H new ATOM 0 HD2 LYS A 34 1.677 -14.943 -4.109 1.00 23.01 H new ATOM 0 HD3 LYS A 34 1.074 -16.533 -3.685 1.00 23.01 H new ATOM 0 HE2 LYS A 34 1.369 -17.197 -6.129 1.00 40.41 H new ATOM 0 HE3 LYS A 34 2.169 -15.659 -6.386 1.00 40.41 H new ATOM 0 HZ1 LYS A 34 3.762 -17.415 -5.959 1.00 72.43 H new ATOM 0 HZ2 LYS A 34 3.816 -16.267 -4.708 1.00 72.43 H new ATOM 0 HZ3 LYS A 34 3.041 -17.757 -4.460 1.00 72.43 H new ATOM 569 N LYS A 35 -4.046 -17.826 -3.767 1.00 51.42 N ATOM 570 CA LYS A 35 -5.002 -18.916 -3.923 1.00 24.45 C ATOM 571 C LYS A 35 -6.389 -18.494 -3.447 1.00 44.24 C ATOM 572 O LYS A 35 -7.402 -19.025 -3.905 1.00 4.22 O ATOM 573 CB LYS A 35 -4.535 -20.146 -3.141 1.00 32.44 C ATOM 574 CG LYS A 35 -4.800 -20.054 -1.648 1.00 0.32 C ATOM 575 CD LYS A 35 -3.773 -20.841 -0.851 1.00 11.12 C ATOM 576 CE LYS A 35 -2.606 -19.964 -0.424 1.00 34.33 C ATOM 577 NZ LYS A 35 -1.822 -19.474 -1.592 1.00 62.33 N ATOM 0 H LYS A 35 -3.684 -17.714 -2.820 1.00 51.42 H new ATOM 0 HA LYS A 35 -5.061 -19.167 -4.982 1.00 24.45 H new ATOM 0 HB2 LYS A 35 -5.036 -21.030 -3.537 1.00 32.44 H new ATOM 0 HB3 LYS A 35 -3.466 -20.286 -3.304 1.00 32.44 H new ATOM 0 HG2 LYS A 35 -4.780 -19.009 -1.338 1.00 0.32 H new ATOM 0 HG3 LYS A 35 -5.799 -20.432 -1.431 1.00 0.32 H new ATOM 0 HD2 LYS A 35 -4.248 -21.271 0.031 1.00 11.12 H new ATOM 0 HD3 LYS A 35 -3.404 -21.672 -1.452 1.00 11.12 H new ATOM 0 HE2 LYS A 35 -2.981 -19.113 0.144 1.00 34.33 H new ATOM 0 HE3 LYS A 35 -1.952 -20.528 0.241 1.00 34.33 H new ATOM 0 HZ1 LYS A 35 -0.837 -19.308 -1.304 1.00 62.33 H new ATOM 0 HZ2 LYS A 35 -1.846 -20.186 -2.350 1.00 62.33 H new ATOM 0 HZ3 LYS A 35 -2.235 -18.585 -1.939 1.00 62.33 H new