USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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 6 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00648) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 18 CYS SG : rot 33:sc= 0.566 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.6 K(o=-0.6,f=-2.8!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 5 10.134 0.687 -2.521 1.00 0.00 N ATOM 75 CA ALA A 5 11.347 -0.119 -2.857 1.00 0.00 C ATOM 76 C ALA A 5 12.467 0.807 -3.341 1.00 0.00 C ATOM 77 O ALA A 5 13.628 0.506 -3.203 1.00 0.00 O ATOM 78 CB ALA A 5 11.008 -1.127 -3.959 1.00 0.00 C ATOM 0 HA ALA A 5 11.679 -0.653 -1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.895 -1.713 -4.201 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.217 -1.792 -3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 5 10.671 -0.594 -4.848 1.00 0.00 H new ATOM 84 N LYS A 6 12.126 1.958 -3.839 1.00 0.00 N ATOM 85 CA LYS A 6 13.168 2.938 -4.248 1.00 0.00 C ATOM 86 C LYS A 6 13.769 3.565 -2.990 1.00 0.00 C ATOM 87 O LYS A 6 14.957 3.475 -2.745 1.00 0.00 O ATOM 88 CB LYS A 6 12.530 4.034 -5.113 1.00 0.00 C ATOM 89 CG LYS A 6 13.458 4.370 -6.284 1.00 0.00 C ATOM 90 CD LYS A 6 13.380 3.263 -7.335 1.00 0.00 C ATOM 91 CE LYS A 6 14.213 3.663 -8.558 1.00 0.00 C ATOM 92 NZ LYS A 6 13.426 4.595 -9.416 1.00 0.00 N ATOM 0 H LYS A 6 11.164 2.266 -3.982 1.00 0.00 H new ATOM 0 HA LYS A 6 13.946 2.437 -4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.563 3.699 -5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.348 4.925 -4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.172 5.325 -6.725 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.483 4.477 -5.929 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.750 2.326 -6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.343 3.095 -7.626 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.139 4.141 -8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.491 2.776 -9.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.965 4.812 -10.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.523 4.149 -9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.240 5.475 -8.893 1.00 0.00 H new ATOM 106 N THR A 7 12.944 4.157 -2.167 1.00 0.00 N ATOM 107 CA THR A 7 13.433 4.754 -0.891 1.00 0.00 C ATOM 108 C THR A 7 13.944 3.641 0.038 1.00 0.00 C ATOM 109 O THR A 7 14.289 3.878 1.186 1.00 0.00 O ATOM 110 CB THR A 7 12.272 5.505 -0.232 1.00 0.00 C ATOM 111 OG1 THR A 7 11.296 5.815 -1.222 1.00 0.00 O ATOM 112 CG2 THR A 7 12.786 6.796 0.406 1.00 0.00 C ATOM 0 H THR A 7 11.941 4.253 -2.327 1.00 0.00 H new ATOM 0 HA THR A 7 14.254 5.445 -1.086 1.00 0.00 H new ATOM 0 HB THR A 7 11.825 4.880 0.542 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.549 6.294 -0.806 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.956 7.326 0.873 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.534 6.556 1.161 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.234 7.428 -0.361 1.00 0.00 H new ATOM 120 N LEU A 8 14.069 2.452 -0.477 1.00 0.00 N ATOM 121 CA LEU A 8 14.646 1.331 0.311 1.00 0.00 C ATOM 122 C LEU A 8 15.737 0.678 -0.537 1.00 0.00 C ATOM 123 O LEU A 8 16.840 0.438 -0.085 1.00 0.00 O ATOM 124 CB LEU A 8 13.554 0.298 0.619 1.00 0.00 C ATOM 125 CG LEU A 8 13.138 0.397 2.092 1.00 0.00 C ATOM 126 CD1 LEU A 8 11.937 -0.511 2.343 1.00 0.00 C ATOM 127 CD2 LEU A 8 14.297 -0.050 2.987 1.00 0.00 C ATOM 0 H LEU A 8 13.791 2.206 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 8 15.056 1.699 1.251 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.690 0.468 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.920 -0.706 0.403 1.00 0.00 H new ATOM 0 HG LEU A 8 12.876 1.430 2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.641 -0.441 3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.107 -0.200 1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.205 -1.541 2.110 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.998 0.022 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.559 -1.082 2.755 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.160 0.592 2.812 1.00 0.00 H new ATOM 139 N GLY A 9 15.434 0.424 -1.779 1.00 0.00 N ATOM 140 CA GLY A 9 16.426 -0.178 -2.706 1.00 0.00 C ATOM 141 C GLY A 9 17.635 0.745 -2.828 1.00 0.00 C ATOM 142 O GLY A 9 18.765 0.318 -2.705 1.00 0.00 O ATOM 0 H GLY A 9 14.523 0.613 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.737 -1.155 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 9 15.975 -0.335 -3.686 1.00 0.00 H new ATOM 146 N LEU A 10 17.408 2.010 -3.078 1.00 0.00 N ATOM 147 CA LEU A 10 18.554 2.955 -3.218 1.00 0.00 C ATOM 148 C LEU A 10 19.423 2.868 -1.967 1.00 0.00 C ATOM 149 O LEU A 10 20.591 2.547 -2.034 1.00 0.00 O ATOM 150 CB LEU A 10 18.039 4.391 -3.381 1.00 0.00 C ATOM 151 CG LEU A 10 18.478 4.944 -4.742 1.00 0.00 C ATOM 152 CD1 LEU A 10 17.516 4.459 -5.827 1.00 0.00 C ATOM 153 CD2 LEU A 10 18.463 6.473 -4.704 1.00 0.00 C ATOM 0 H LEU A 10 16.484 2.426 -3.190 1.00 0.00 H new ATOM 0 HA LEU A 10 19.137 2.687 -4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.952 4.409 -3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.426 5.020 -2.580 1.00 0.00 H new ATOM 0 HG LEU A 10 19.486 4.593 -4.963 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.829 4.853 -6.794 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.524 3.370 -5.859 1.00 0.00 H new ATOM 0 HD13 LEU A 10 16.508 4.808 -5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.775 6.864 -5.672 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.455 6.822 -4.480 1.00 0.00 H new ATOM 0 HD23 LEU A 10 19.148 6.825 -3.933 1.00 0.00 H new ATOM 165 N VAL A 11 18.845 3.105 -0.821 1.00 0.00 N ATOM 166 CA VAL A 11 19.620 2.986 0.444 1.00 0.00 C ATOM 167 C VAL A 11 20.399 1.669 0.414 1.00 0.00 C ATOM 168 O VAL A 11 21.581 1.625 0.706 1.00 0.00 O ATOM 169 CB VAL A 11 18.657 2.996 1.639 1.00 0.00 C ATOM 170 CG1 VAL A 11 19.400 3.456 2.895 1.00 0.00 C ATOM 171 CG2 VAL A 11 17.499 3.962 1.362 1.00 0.00 C ATOM 0 H VAL A 11 17.868 3.376 -0.707 1.00 0.00 H new ATOM 0 HA VAL A 11 20.311 3.823 0.542 1.00 0.00 H new ATOM 0 HB VAL A 11 18.267 1.989 1.790 1.00 0.00 H new ATOM 0 HG11 VAL A 11 18.714 3.462 3.742 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.224 2.773 3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 11 19.792 4.461 2.738 1.00 0.00 H new ATOM 0 HG21 VAL A 11 16.817 3.966 2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 11 17.892 4.967 1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 11 16.963 3.641 0.469 1.00 0.00 H new ATOM 181 N LEU A 12 19.766 0.618 -0.030 1.00 0.00 N ATOM 182 CA LEU A 12 20.483 -0.676 -0.184 1.00 0.00 C ATOM 183 C LEU A 12 21.568 -0.514 -1.247 1.00 0.00 C ATOM 184 O LEU A 12 22.732 -0.759 -1.003 1.00 0.00 O ATOM 185 CB LEU A 12 19.488 -1.757 -0.625 1.00 0.00 C ATOM 186 CG LEU A 12 19.208 -2.716 0.538 1.00 0.00 C ATOM 187 CD1 LEU A 12 17.708 -3.024 0.608 1.00 0.00 C ATOM 188 CD2 LEU A 12 19.980 -4.018 0.319 1.00 0.00 C ATOM 0 H LEU A 12 18.781 0.601 -0.293 1.00 0.00 H new ATOM 0 HA LEU A 12 20.936 -0.968 0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.559 -1.294 -0.958 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.891 -2.309 -1.474 1.00 0.00 H new ATOM 0 HG LEU A 12 19.525 -2.251 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.515 -3.706 1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.153 -2.099 0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.388 -3.487 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 12 19.782 -4.701 1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.661 -4.477 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 12 21.048 -3.804 0.272 1.00 0.00 H new ATOM 200 N ALA A 13 21.195 -0.083 -2.420 1.00 0.00 N ATOM 201 CA ALA A 13 22.203 0.116 -3.502 1.00 0.00 C ATOM 202 C ALA A 13 23.296 1.060 -3.003 1.00 0.00 C ATOM 203 O ALA A 13 24.447 0.952 -3.387 1.00 0.00 O ATOM 204 CB ALA A 13 21.530 0.731 -4.730 1.00 0.00 C ATOM 0 H ALA A 13 20.234 0.141 -2.678 1.00 0.00 H new ATOM 0 HA ALA A 13 22.638 -0.846 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.270 0.874 -5.517 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.745 0.064 -5.087 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.094 1.694 -4.462 1.00 0.00 H new ATOM 210 N VAL A 14 22.950 1.973 -2.142 1.00 0.00 N ATOM 211 CA VAL A 14 23.967 2.911 -1.597 1.00 0.00 C ATOM 212 C VAL A 14 24.772 2.185 -0.519 1.00 0.00 C ATOM 213 O VAL A 14 25.985 2.168 -0.544 1.00 0.00 O ATOM 214 CB VAL A 14 23.268 4.135 -0.991 1.00 0.00 C ATOM 215 CG1 VAL A 14 24.314 5.103 -0.427 1.00 0.00 C ATOM 216 CG2 VAL A 14 22.447 4.847 -2.072 1.00 0.00 C ATOM 0 H VAL A 14 22.002 2.110 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 14 24.632 3.245 -2.393 1.00 0.00 H new ATOM 0 HB VAL A 14 22.607 3.808 -0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 14 23.813 5.971 0.002 1.00 0.00 H new ATOM 0 HG12 VAL A 14 24.895 4.600 0.346 1.00 0.00 H new ATOM 0 HG13 VAL A 14 24.979 5.427 -1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 14 21.951 5.716 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 14 23.107 5.169 -2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 14 21.698 4.163 -2.470 1.00 0.00 H new ATOM 226 N LEU A 15 24.109 1.554 0.409 1.00 0.00 N ATOM 227 CA LEU A 15 24.849 0.804 1.457 1.00 0.00 C ATOM 228 C LEU A 15 25.628 -0.324 0.786 1.00 0.00 C ATOM 229 O LEU A 15 26.774 -0.561 1.101 1.00 0.00 O ATOM 230 CB LEU A 15 23.860 0.256 2.502 1.00 0.00 C ATOM 231 CG LEU A 15 24.199 -1.196 2.886 1.00 0.00 C ATOM 232 CD1 LEU A 15 23.877 -1.425 4.364 1.00 0.00 C ATOM 233 CD2 LEU A 15 23.361 -2.159 2.041 1.00 0.00 C ATOM 0 H LEU A 15 23.092 1.526 0.486 1.00 0.00 H new ATOM 0 HA LEU A 15 25.549 1.460 1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.883 0.885 3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.846 0.302 2.105 1.00 0.00 H new ATOM 0 HG LEU A 15 25.259 -1.374 2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.118 -2.453 4.634 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.467 -0.742 4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.816 -1.243 4.538 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.602 -3.186 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.302 -1.974 2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.582 -2.003 0.985 1.00 0.00 H new ATOM 245 N LEU A 16 25.030 -0.997 -0.159 1.00 0.00 N ATOM 246 CA LEU A 16 25.751 -2.092 -0.875 1.00 0.00 C ATOM 247 C LEU A 16 27.107 -1.588 -1.373 1.00 0.00 C ATOM 248 O LEU A 16 27.970 -2.370 -1.725 1.00 0.00 O ATOM 249 CB LEU A 16 24.913 -2.569 -2.064 1.00 0.00 C ATOM 250 CG LEU A 16 23.925 -3.646 -1.596 1.00 0.00 C ATOM 251 CD1 LEU A 16 22.801 -3.796 -2.623 1.00 0.00 C ATOM 252 CD2 LEU A 16 24.653 -4.986 -1.445 1.00 0.00 C ATOM 0 H LEU A 16 24.071 -0.837 -0.468 1.00 0.00 H new ATOM 0 HA LEU A 16 25.910 -2.922 -0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.372 -1.730 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.562 -2.970 -2.842 1.00 0.00 H new ATOM 0 HG LEU A 16 23.504 -3.350 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 16 22.101 -4.562 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 16 22.276 -2.847 -2.730 1.00 0.00 H new ATOM 0 HD13 LEU A 16 23.223 -4.087 -3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.948 -5.748 -1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.078 -5.279 -2.405 1.00 0.00 H new ATOM 0 HD23 LEU A 16 25.452 -4.885 -0.710 1.00 0.00 H new ATOM 264 N ILE A 17 27.323 -0.301 -1.355 1.00 0.00 N ATOM 265 CA ILE A 17 28.646 0.240 -1.766 1.00 0.00 C ATOM 266 C ILE A 17 29.134 1.230 -0.696 1.00 0.00 C ATOM 267 O ILE A 17 30.046 2.003 -0.920 1.00 0.00 O ATOM 268 CB ILE A 17 28.506 0.928 -3.133 1.00 0.00 C ATOM 269 CG1 ILE A 17 29.893 1.182 -3.738 1.00 0.00 C ATOM 270 CG2 ILE A 17 27.761 2.255 -2.986 1.00 0.00 C ATOM 271 CD1 ILE A 17 30.226 0.072 -4.734 1.00 0.00 C ATOM 0 H ILE A 17 26.637 0.399 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 17 29.378 -0.563 -1.857 1.00 0.00 H new ATOM 0 HB ILE A 17 27.938 0.273 -3.794 1.00 0.00 H new ATOM 0 HG12 ILE A 17 29.912 2.151 -4.237 1.00 0.00 H new ATOM 0 HG13 ILE A 17 30.645 1.215 -2.949 1.00 0.00 H new ATOM 0 HG21 ILE A 17 27.669 2.731 -3.962 1.00 0.00 H new ATOM 0 HG22 ILE A 17 26.767 2.071 -2.577 1.00 0.00 H new ATOM 0 HG23 ILE A 17 28.314 2.910 -2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 17 31.211 0.252 -5.164 1.00 0.00 H new ATOM 0 HD12 ILE A 17 30.224 -0.890 -4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 17 29.480 0.060 -5.529 1.00 0.00 H new ATOM 283 N CYS A 18 28.540 1.208 0.469 1.00 0.00 N ATOM 284 CA CYS A 18 28.981 2.145 1.547 1.00 0.00 C ATOM 285 C CYS A 18 28.537 1.610 2.913 1.00 0.00 C ATOM 286 O CYS A 18 28.678 2.279 3.915 1.00 0.00 O ATOM 287 CB CYS A 18 28.364 3.530 1.315 1.00 0.00 C ATOM 288 SG CYS A 18 29.511 4.554 0.356 1.00 0.00 S ATOM 0 H CYS A 18 27.772 0.585 0.721 1.00 0.00 H new ATOM 0 HA CYS A 18 30.068 2.225 1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 18 27.417 3.433 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 18 28.147 4.007 2.271 1.00 0.00 H new ATOM 0 HG CYS A 18 30.177 3.803 -0.470 1.00 0.00 H new ATOM 294 N TRP A 19 28.004 0.412 2.942 1.00 0.00 N ATOM 295 CA TRP A 19 27.526 -0.228 4.216 1.00 0.00 C ATOM 296 C TRP A 19 28.257 0.343 5.442 1.00 0.00 C ATOM 297 O TRP A 19 27.844 1.337 6.006 1.00 0.00 O ATOM 298 CB TRP A 19 27.742 -1.756 4.142 1.00 0.00 C ATOM 299 CG TRP A 19 28.239 -2.144 2.779 1.00 0.00 C ATOM 300 CD1 TRP A 19 27.658 -3.062 1.973 1.00 0.00 C ATOM 301 CD2 TRP A 19 29.395 -1.635 2.049 1.00 0.00 C ATOM 302 NE1 TRP A 19 28.383 -3.145 0.797 1.00 0.00 N ATOM 303 CE2 TRP A 19 29.459 -2.287 0.797 1.00 0.00 C ATOM 304 CE3 TRP A 19 30.382 -0.678 2.349 1.00 0.00 C ATOM 305 CZ2 TRP A 19 30.464 -2.000 -0.126 1.00 0.00 C ATOM 306 CZ3 TRP A 19 31.393 -0.386 1.421 1.00 0.00 C ATOM 307 CH2 TRP A 19 31.433 -1.045 0.186 1.00 0.00 C ATOM 0 H TRP A 19 27.876 -0.168 2.113 1.00 0.00 H new ATOM 0 HA TRP A 19 26.464 -0.009 4.327 1.00 0.00 H new ATOM 0 HB2 TRP A 19 28.460 -2.066 4.901 1.00 0.00 H new ATOM 0 HB3 TRP A 19 26.807 -2.274 4.357 1.00 0.00 H new ATOM 0 HD1 TRP A 19 26.774 -3.636 2.208 1.00 0.00 H new ATOM 0 HE1 TRP A 19 28.148 -3.767 0.024 1.00 0.00 H new ATOM 0 HE3 TRP A 19 30.361 -0.165 3.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 30.492 -2.513 -1.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 32.145 0.351 1.661 1.00 0.00 H new ATOM 0 HH2 TRP A 19 32.213 -0.814 -0.525 1.00 0.00 H new ATOM 318 N PHE A 20 29.322 -0.282 5.874 1.00 0.00 N ATOM 319 CA PHE A 20 30.051 0.230 7.074 1.00 0.00 C ATOM 320 C PHE A 20 31.533 -0.162 7.000 1.00 0.00 C ATOM 321 O PHE A 20 32.399 0.659 7.223 1.00 0.00 O ATOM 322 CB PHE A 20 29.454 -0.338 8.380 1.00 0.00 C ATOM 323 CG PHE A 20 27.970 -0.607 8.230 1.00 0.00 C ATOM 324 CD1 PHE A 20 27.053 0.447 8.339 1.00 0.00 C ATOM 325 CD2 PHE A 20 27.510 -1.910 7.998 1.00 0.00 C ATOM 326 CE1 PHE A 20 25.681 0.200 8.212 1.00 0.00 C ATOM 327 CE2 PHE A 20 26.138 -2.155 7.869 1.00 0.00 C ATOM 328 CZ PHE A 20 25.224 -1.100 7.976 1.00 0.00 C ATOM 0 H PHE A 20 29.717 -1.121 5.450 1.00 0.00 H new ATOM 0 HA PHE A 20 29.948 1.315 7.080 1.00 0.00 H new ATOM 0 HB2 PHE A 20 29.969 -1.261 8.648 1.00 0.00 H new ATOM 0 HB3 PHE A 20 29.618 0.367 9.195 1.00 0.00 H new ATOM 0 HD1 PHE A 20 27.405 1.451 8.521 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.214 -2.725 7.919 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.976 1.014 8.296 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.784 -3.159 7.687 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.166 -1.290 7.876 1.00 0.00 H new ATOM 338 N PRO A 21 31.830 -1.427 6.808 1.00 0.00 N ATOM 339 CA PRO A 21 33.225 -1.939 6.845 1.00 0.00 C ATOM 340 C PRO A 21 33.888 -1.982 5.462 1.00 0.00 C ATOM 341 O PRO A 21 35.026 -1.579 5.289 1.00 0.00 O ATOM 342 CB PRO A 21 33.041 -3.356 7.390 1.00 0.00 C ATOM 343 CG PRO A 21 31.652 -3.779 6.991 1.00 0.00 C ATOM 344 CD PRO A 21 30.889 -2.522 6.540 1.00 0.00 C ATOM 0 HA PRO A 21 33.879 -1.302 7.440 1.00 0.00 H new ATOM 0 HB2 PRO A 21 33.789 -4.033 6.976 1.00 0.00 H new ATOM 0 HB3 PRO A 21 33.158 -3.375 8.474 1.00 0.00 H new ATOM 0 HG2 PRO A 21 31.693 -4.511 6.185 1.00 0.00 H new ATOM 0 HG3 PRO A 21 31.142 -4.255 7.829 1.00 0.00 H new ATOM 0 HD2 PRO A 21 30.624 -2.572 5.484 1.00 0.00 H new ATOM 0 HD3 PRO A 21 29.960 -2.397 7.096 1.00 0.00 H new ATOM 352 N VAL A 22 33.215 -2.556 4.503 1.00 0.00 N ATOM 353 CA VAL A 22 33.819 -2.740 3.156 1.00 0.00 C ATOM 354 C VAL A 22 34.328 -1.405 2.618 1.00 0.00 C ATOM 355 O VAL A 22 35.251 -1.370 1.839 1.00 0.00 O ATOM 356 CB VAL A 22 32.774 -3.333 2.203 1.00 0.00 C ATOM 357 CG1 VAL A 22 33.443 -3.738 0.888 1.00 0.00 C ATOM 358 CG2 VAL A 22 32.146 -4.572 2.847 1.00 0.00 C ATOM 0 H VAL A 22 32.263 -2.909 4.598 1.00 0.00 H new ATOM 0 HA VAL A 22 34.664 -3.425 3.233 1.00 0.00 H new ATOM 0 HB VAL A 22 32.005 -2.587 2.005 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.696 -4.159 0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.896 -2.861 0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.214 -4.483 1.086 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.403 -4.996 2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.921 -5.312 3.044 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.666 -4.291 3.785 1.00 0.00 H new ATOM 368 N LEU A 23 33.796 -0.306 3.073 1.00 0.00 N ATOM 369 CA LEU A 23 34.344 1.005 2.619 1.00 0.00 C ATOM 370 C LEU A 23 35.768 1.150 3.157 1.00 0.00 C ATOM 371 O LEU A 23 36.717 1.280 2.406 1.00 0.00 O ATOM 372 CB LEU A 23 33.471 2.167 3.122 1.00 0.00 C ATOM 373 CG LEU A 23 33.166 2.012 4.620 1.00 0.00 C ATOM 374 CD1 LEU A 23 34.079 2.934 5.436 1.00 0.00 C ATOM 375 CD2 LEU A 23 31.706 2.392 4.883 1.00 0.00 C ATOM 0 H LEU A 23 33.017 -0.256 3.730 1.00 0.00 H new ATOM 0 HA LEU A 23 34.348 1.037 1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 23 33.982 3.114 2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 23 32.539 2.198 2.558 1.00 0.00 H new ATOM 0 HG LEU A 23 33.339 0.977 4.915 1.00 0.00 H new ATOM 0 HD11 LEU A 23 33.857 2.819 6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.121 2.670 5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 23 33.909 3.969 5.140 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.487 2.283 5.945 1.00 0.00 H new ATOM 0 HD22 LEU A 23 31.540 3.427 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 23 31.051 1.738 4.308 1.00 0.00 H new ATOM 387 N ALA A 24 35.934 1.036 4.447 1.00 0.00 N ATOM 388 CA ALA A 24 37.303 1.065 5.029 1.00 0.00 C ATOM 389 C ALA A 24 38.103 -0.083 4.428 1.00 0.00 C ATOM 390 O ALA A 24 39.217 0.089 3.975 1.00 0.00 O ATOM 391 CB ALA A 24 37.226 0.891 6.548 1.00 0.00 C ATOM 0 H ALA A 24 35.178 0.924 5.123 1.00 0.00 H new ATOM 0 HA ALA A 24 37.782 2.019 4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 24 38.232 0.913 6.968 1.00 0.00 H new ATOM 0 HB2 ALA A 24 36.635 1.700 6.977 1.00 0.00 H new ATOM 0 HB3 ALA A 24 36.756 -0.064 6.781 1.00 0.00 H new ATOM 397 N LEU A 25 37.518 -1.249 4.374 1.00 0.00 N ATOM 398 CA LEU A 25 38.220 -2.401 3.748 1.00 0.00 C ATOM 399 C LEU A 25 38.543 -2.047 2.298 1.00 0.00 C ATOM 400 O LEU A 25 39.664 -2.160 1.861 1.00 0.00 O ATOM 401 CB LEU A 25 37.319 -3.641 3.783 1.00 0.00 C ATOM 402 CG LEU A 25 38.182 -4.911 3.738 1.00 0.00 C ATOM 403 CD1 LEU A 25 37.832 -5.819 4.921 1.00 0.00 C ATOM 404 CD2 LEU A 25 37.917 -5.656 2.426 1.00 0.00 C ATOM 0 H LEU A 25 36.586 -1.451 4.736 1.00 0.00 H new ATOM 0 HA LEU A 25 39.138 -2.615 4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.711 -3.635 4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.632 -3.627 2.937 1.00 0.00 H new ATOM 0 HG LEU A 25 39.235 -4.635 3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.447 -6.718 4.884 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.020 -5.289 5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.779 -6.097 4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.528 -6.558 2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.863 -5.929 2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.171 -5.012 1.584 1.00 0.00 H new ATOM 416 N MET A 26 37.569 -1.595 1.559 1.00 0.00 N ATOM 417 CA MET A 26 37.811 -1.205 0.143 1.00 0.00 C ATOM 418 C MET A 26 38.969 -0.207 0.093 1.00 0.00 C ATOM 419 O MET A 26 39.897 -0.361 -0.677 1.00 0.00 O ATOM 420 CB MET A 26 36.536 -0.563 -0.429 1.00 0.00 C ATOM 421 CG MET A 26 36.858 0.177 -1.730 1.00 0.00 C ATOM 422 SD MET A 26 35.318 0.587 -2.588 1.00 0.00 S ATOM 423 CE MET A 26 35.427 2.385 -2.416 1.00 0.00 C ATOM 0 H MET A 26 36.607 -1.478 1.879 1.00 0.00 H new ATOM 0 HA MET A 26 38.066 -2.083 -0.451 1.00 0.00 H new ATOM 0 HB2 MET A 26 35.785 -1.331 -0.614 1.00 0.00 H new ATOM 0 HB3 MET A 26 36.111 0.130 0.297 1.00 0.00 H new ATOM 0 HG2 MET A 26 37.420 1.086 -1.514 1.00 0.00 H new ATOM 0 HG3 MET A 26 37.488 -0.443 -2.367 1.00 0.00 H new ATOM 0 HE1 MET A 26 34.559 2.849 -2.885 1.00 0.00 H new ATOM 0 HE2 MET A 26 35.452 2.649 -1.359 1.00 0.00 H new ATOM 0 HE3 MET A 26 36.336 2.742 -2.900 1.00 0.00 H new ATOM 433 N ALA A 27 38.922 0.810 0.913 1.00 0.00 N ATOM 434 CA ALA A 27 40.021 1.824 0.918 1.00 0.00 C ATOM 435 C ALA A 27 41.358 1.135 1.206 1.00 0.00 C ATOM 436 O ALA A 27 42.417 1.667 0.924 1.00 0.00 O ATOM 437 CB ALA A 27 39.748 2.874 2.000 1.00 0.00 C ATOM 0 H ALA A 27 38.170 0.983 1.580 1.00 0.00 H new ATOM 0 HA ALA A 27 40.065 2.309 -0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 27 40.550 3.612 2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 27 38.799 3.370 1.795 1.00 0.00 H new ATOM 0 HB3 ALA A 27 39.700 2.388 2.975 1.00 0.00 H new ATOM 443 N HIS A 28 41.316 -0.042 1.762 1.00 0.00 N ATOM 444 CA HIS A 28 42.575 -0.781 2.064 1.00 0.00 C ATOM 445 C HIS A 28 42.717 -1.935 1.075 1.00 0.00 C ATOM 446 O HIS A 28 43.700 -2.049 0.371 1.00 0.00 O ATOM 447 CB HIS A 28 42.506 -1.339 3.489 1.00 0.00 C ATOM 448 CG HIS A 28 43.883 -1.728 3.950 1.00 0.00 C ATOM 449 ND1 HIS A 28 44.877 -2.133 3.066 1.00 0.00 N ATOM 450 CD2 HIS A 28 44.449 -1.782 5.202 1.00 0.00 C ATOM 451 CE1 HIS A 28 45.975 -2.412 3.796 1.00 0.00 C ATOM 452 NE2 HIS A 28 45.765 -2.212 5.098 1.00 0.00 N ATOM 0 H HIS A 28 40.458 -0.528 2.023 1.00 0.00 H new ATOM 0 HA HIS A 28 43.430 -0.111 1.978 1.00 0.00 H new ATOM 0 HB2 HIS A 28 42.085 -0.592 4.162 1.00 0.00 H new ATOM 0 HB3 HIS A 28 41.844 -2.205 3.519 1.00 0.00 H new ATOM 0 HD2 HIS A 28 43.947 -1.529 6.124 1.00 0.00 H new ATOM 0 HE1 HIS A 28 46.910 -2.755 3.378 1.00 0.00 H new ATOM 0 HE2 HIS A 28 46.432 -2.347 5.858 1.00 0.00 H new ATOM 461 N SER A 29 41.725 -2.771 0.999 1.00 0.00 N ATOM 462 CA SER A 29 41.761 -3.906 0.042 1.00 0.00 C ATOM 463 C SER A 29 41.962 -3.358 -1.370 1.00 0.00 C ATOM 464 O SER A 29 42.718 -3.898 -2.159 1.00 0.00 O ATOM 465 CB SER A 29 40.430 -4.666 0.115 1.00 0.00 C ATOM 466 OG SER A 29 40.674 -6.070 0.075 1.00 0.00 O ATOM 0 H SER A 29 40.879 -2.716 1.567 1.00 0.00 H new ATOM 0 HA SER A 29 42.579 -4.582 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 29 39.901 -4.405 1.032 1.00 0.00 H new ATOM 0 HB3 SER A 29 39.788 -4.375 -0.717 1.00 0.00 H new ATOM 0 HG SER A 29 39.822 -6.552 0.124 1.00 0.00 H new ATOM 472 N LEU A 30 41.291 -2.288 -1.693 1.00 0.00 N ATOM 473 CA LEU A 30 41.428 -1.696 -3.049 1.00 0.00 C ATOM 474 C LEU A 30 42.158 -0.357 -2.939 1.00 0.00 C ATOM 475 O LEU A 30 41.791 0.614 -3.573 1.00 0.00 O ATOM 476 CB LEU A 30 40.034 -1.485 -3.651 1.00 0.00 C ATOM 477 CG LEU A 30 39.638 -2.719 -4.470 1.00 0.00 C ATOM 478 CD1 LEU A 30 39.448 -3.926 -3.545 1.00 0.00 C ATOM 479 CD2 LEU A 30 38.328 -2.441 -5.215 1.00 0.00 C ATOM 0 H LEU A 30 40.650 -1.796 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 30 41.998 -2.365 -3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 30 39.306 -1.313 -2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 30 40.030 -0.598 -4.285 1.00 0.00 H new ATOM 0 HG LEU A 30 40.430 -2.937 -5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.167 -4.797 -4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 30 40.380 -4.131 -3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.662 -3.710 -2.822 1.00 0.00 H new ATOM 0 HD21 LEU A 30 38.047 -3.319 -5.797 1.00 0.00 H new ATOM 0 HD22 LEU A 30 37.541 -2.216 -4.495 1.00 0.00 H new ATOM 0 HD23 LEU A 30 38.463 -1.590 -5.883 1.00 0.00 H new