USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 82:sc= 0.301 USER MOD Single : A 19 SER OG : rot 86:sc= 1.24 USER MOD Single : A 20 GLN : amide:sc= -0.371 X(o=-0.37,f=-0.45) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 59:sc= 1.15 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 5 10.360 2.464 0.303 1.00 0.00 N ATOM 84 CA LEU A 5 11.445 1.550 0.702 1.00 0.00 C ATOM 85 C LEU A 5 10.942 0.111 1.001 1.00 0.00 C ATOM 86 O LEU A 5 10.069 -0.407 0.301 1.00 0.00 O ATOM 87 CB LEU A 5 12.250 2.210 1.856 1.00 0.00 C ATOM 88 CG LEU A 5 11.536 2.367 3.219 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.538 2.199 4.360 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.868 3.733 3.370 1.00 0.00 C ATOM 0 HA LEU A 5 12.128 1.401 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.155 1.623 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.566 3.199 1.524 1.00 0.00 H new ATOM 0 HG LEU A 5 10.767 1.596 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.024 2.312 5.315 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.989 1.208 4.305 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.316 2.957 4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.381 3.794 4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.621 4.517 3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.125 3.864 2.583 1.00 0.00 H new ATOM 102 N GLY A 6 11.481 -0.549 2.032 1.00 0.00 N ATOM 103 CA GLY A 6 11.102 -1.868 2.535 1.00 0.00 C ATOM 104 C GLY A 6 11.406 -1.862 4.030 1.00 0.00 C ATOM 105 O GLY A 6 12.569 -1.806 4.428 1.00 0.00 O ATOM 0 H GLY A 6 12.246 -0.145 2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.045 -2.064 2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.663 -2.653 2.028 1.00 0.00 H new ATOM 109 N GLY A 7 10.366 -1.753 4.852 1.00 0.00 N ATOM 110 CA GLY A 7 10.489 -1.312 6.242 1.00 0.00 C ATOM 111 C GLY A 7 9.116 -1.108 6.892 1.00 0.00 C ATOM 112 O GLY A 7 8.118 -1.656 6.415 1.00 0.00 O ATOM 0 H GLY A 7 9.409 -1.969 4.573 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.055 -2.050 6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.053 -0.380 6.280 1.00 0.00 H new ATOM 116 N CYS A 8 9.027 -0.229 7.895 1.00 0.00 N ATOM 117 CA CYS A 8 7.755 0.293 8.415 1.00 0.00 C ATOM 118 C CYS A 8 6.843 0.935 7.356 1.00 0.00 C ATOM 119 O CYS A 8 5.630 1.011 7.552 1.00 0.00 O ATOM 120 CB CYS A 8 8.043 1.303 9.532 1.00 0.00 C ATOM 121 SG CYS A 8 8.474 0.426 11.057 1.00 0.00 S ATOM 0 H CYS A 8 9.845 0.146 8.376 1.00 0.00 H new ATOM 0 HA CYS A 8 7.204 -0.570 8.790 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.860 1.962 9.237 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.170 1.933 9.699 1.00 0.00 H new ATOM 0 HG CYS A 8 8.719 1.288 11.999 1.00 0.00 H new ATOM 127 N TRP A 9 7.389 1.358 6.212 1.00 0.00 N ATOM 128 CA TRP A 9 6.639 1.845 5.060 1.00 0.00 C ATOM 129 C TRP A 9 5.567 0.854 4.573 1.00 0.00 C ATOM 130 O TRP A 9 4.453 1.243 4.220 1.00 0.00 O ATOM 131 CB TRP A 9 7.646 2.251 3.967 1.00 0.00 C ATOM 132 CG TRP A 9 7.192 2.059 2.557 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.507 0.983 1.807 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.099 2.723 1.852 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.794 1.008 0.627 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.862 2.027 0.627 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.231 3.795 2.162 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.832 2.385 -0.253 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.179 4.149 1.295 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.978 3.450 0.092 1.00 0.00 C ATOM 0 H TRP A 9 8.398 1.370 6.062 1.00 0.00 H new ATOM 0 HA TRP A 9 6.060 2.722 5.350 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.900 3.302 4.106 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.562 1.679 4.114 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.213 0.216 2.089 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.937 0.358 -0.146 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.377 4.350 3.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.695 1.852 -1.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.521 4.965 1.557 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.169 3.730 -0.567 1.00 0.00 H new ATOM 151 N LEU A 10 5.859 -0.448 4.658 1.00 0.00 N ATOM 152 CA LEU A 10 4.926 -1.508 4.270 1.00 0.00 C ATOM 153 C LEU A 10 3.656 -1.520 5.136 1.00 0.00 C ATOM 154 O LEU A 10 2.627 -1.990 4.665 1.00 0.00 O ATOM 155 CB LEU A 10 5.644 -2.870 4.305 1.00 0.00 C ATOM 156 CG LEU A 10 6.884 -2.960 3.393 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.606 -4.287 3.609 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.535 -2.838 1.908 1.00 0.00 C ATOM 0 H LEU A 10 6.754 -0.797 5.000 1.00 0.00 H new ATOM 0 HA LEU A 10 4.594 -1.306 3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.946 -3.081 5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.937 -3.647 4.014 1.00 0.00 H new ATOM 0 HG LEU A 10 7.525 -2.121 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.479 -4.336 2.958 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.923 -4.363 4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.932 -5.111 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.446 -2.908 1.313 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.855 -3.642 1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.055 -1.877 1.725 1.00 0.00 H new ATOM 170 N ALA A 11 3.673 -0.951 6.347 1.00 0.00 N ATOM 171 CA ALA A 11 2.492 -0.836 7.207 1.00 0.00 C ATOM 172 C ALA A 11 1.383 0.063 6.610 1.00 0.00 C ATOM 173 O ALA A 11 0.211 -0.102 6.956 1.00 0.00 O ATOM 174 CB ALA A 11 2.953 -0.328 8.580 1.00 0.00 C ATOM 0 H ALA A 11 4.516 -0.554 6.761 1.00 0.00 H new ATOM 0 HA ALA A 11 2.032 -1.820 7.299 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.091 -0.233 9.241 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.664 -1.034 9.009 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.432 0.645 8.466 1.00 0.00 H new ATOM 180 N ILE A 12 1.728 0.988 5.702 1.00 0.00 N ATOM 181 CA ILE A 12 0.768 1.813 4.939 1.00 0.00 C ATOM 182 C ILE A 12 0.149 1.017 3.777 1.00 0.00 C ATOM 183 O ILE A 12 -1.047 1.145 3.496 1.00 0.00 O ATOM 184 CB ILE A 12 1.458 3.110 4.437 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.912 4.007 5.616 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.520 3.936 3.537 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.383 3.819 5.996 1.00 0.00 C ATOM 0 H ILE A 12 2.700 1.191 5.470 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.049 2.097 5.603 1.00 0.00 H new ATOM 0 HB ILE A 12 2.329 2.790 3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.744 5.051 5.353 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.290 3.793 6.485 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.036 4.837 3.204 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.231 3.342 2.670 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.371 4.215 4.099 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.631 4.478 6.828 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.553 2.783 6.290 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.014 4.061 5.141 1.00 0.00 H new ATOM 199 N VAL A 13 0.961 0.178 3.124 1.00 0.00 N ATOM 200 CA VAL A 13 0.562 -0.697 2.009 1.00 0.00 C ATOM 201 C VAL A 13 -0.294 -1.878 2.461 1.00 0.00 C ATOM 202 O VAL A 13 -1.366 -2.113 1.916 1.00 0.00 O ATOM 203 CB VAL A 13 1.784 -1.185 1.196 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.359 -1.757 -0.159 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.818 -0.080 0.933 1.00 0.00 C ATOM 0 H VAL A 13 1.948 0.084 3.363 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.058 -0.084 1.355 1.00 0.00 H new ATOM 0 HB VAL A 13 2.244 -1.956 1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.241 -2.091 -0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.687 -2.601 -0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.846 -0.987 -0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.649 -0.489 0.359 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.351 0.729 0.371 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.188 0.305 1.883 1.00 0.00 H new ATOM 215 N CYS A 14 0.130 -2.584 3.510 1.00 0.00 N ATOM 216 CA CYS A 14 -0.527 -3.779 4.042 1.00 0.00 C ATOM 217 C CYS A 14 -2.011 -3.587 4.338 1.00 0.00 C ATOM 218 O CYS A 14 -2.868 -4.309 3.841 1.00 0.00 O ATOM 219 CB CYS A 14 0.211 -4.205 5.315 1.00 0.00 C ATOM 220 SG CYS A 14 1.778 -4.993 4.862 1.00 0.00 S ATOM 0 H CYS A 14 0.970 -2.331 4.031 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.478 -4.550 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.396 -3.338 5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.404 -4.896 5.892 1.00 0.00 H new ATOM 0 HG CYS A 14 2.670 -4.078 4.621 1.00 0.00 H new ATOM 226 N VAL A 15 -2.332 -2.567 5.123 1.00 0.00 N ATOM 227 CA VAL A 15 -3.714 -2.304 5.516 1.00 0.00 C ATOM 228 C VAL A 15 -4.614 -1.913 4.356 1.00 0.00 C ATOM 229 O VAL A 15 -5.765 -2.344 4.315 1.00 0.00 O ATOM 230 CB VAL A 15 -3.710 -1.293 6.652 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.249 0.095 6.210 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.102 -1.146 7.269 1.00 0.00 C ATOM 0 H VAL A 15 -1.654 -1.906 5.502 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.160 -3.232 5.873 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.004 -1.686 7.384 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.267 0.773 7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.234 0.033 5.817 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.916 0.470 5.434 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.066 -0.416 8.078 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.804 -0.808 6.507 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.429 -2.108 7.663 1.00 0.00 H new ATOM 242 N LEU A 16 -4.082 -1.182 3.377 1.00 0.00 N ATOM 243 CA LEU A 16 -4.772 -0.902 2.121 1.00 0.00 C ATOM 244 C LEU A 16 -4.999 -2.222 1.368 1.00 0.00 C ATOM 245 O LEU A 16 -6.114 -2.511 0.934 1.00 0.00 O ATOM 246 CB LEU A 16 -3.906 0.118 1.343 1.00 0.00 C ATOM 247 CG LEU A 16 -4.171 0.251 -0.167 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.543 0.861 -0.425 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.122 1.164 -0.801 1.00 0.00 C ATOM 0 H LEU A 16 -3.153 -0.765 3.435 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.759 -0.465 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.045 1.098 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.859 -0.152 1.481 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.125 -0.747 -0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.708 0.945 -1.499 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.312 0.224 0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.592 1.851 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.316 1.254 -1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.171 2.150 -0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.130 0.740 -0.646 1.00 0.00 H new ATOM 261 N LEU A 17 -3.968 -3.068 1.290 1.00 0.00 N ATOM 262 CA LEU A 17 -3.990 -4.273 0.457 1.00 0.00 C ATOM 263 C LEU A 17 -4.936 -5.361 0.985 1.00 0.00 C ATOM 264 O LEU A 17 -5.455 -6.126 0.172 1.00 0.00 O ATOM 265 CB LEU A 17 -2.562 -4.722 0.085 1.00 0.00 C ATOM 266 CG LEU A 17 -1.866 -5.760 0.975 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.253 -7.202 0.662 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.347 -5.660 0.801 1.00 0.00 C ATOM 0 H LEU A 17 -3.096 -2.937 1.802 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.452 -4.021 -0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.594 -5.122 -0.928 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.932 -3.833 0.057 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.187 -5.530 1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.720 -7.876 1.333 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.327 -7.328 0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.989 -7.434 -0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.141 -6.400 1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.087 -5.847 -0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.013 -4.662 1.084 1.00 0.00 H new ATOM 280 N PHE A 18 -5.240 -5.385 2.290 1.00 0.00 N ATOM 281 CA PHE A 18 -6.335 -6.213 2.814 1.00 0.00 C ATOM 282 C PHE A 18 -7.705 -5.527 2.881 1.00 0.00 C ATOM 283 O PHE A 18 -8.737 -6.148 2.637 1.00 0.00 O ATOM 284 CB PHE A 18 -5.979 -6.953 4.101 1.00 0.00 C ATOM 285 CG PHE A 18 -5.513 -6.127 5.276 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.474 -5.433 6.022 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.177 -6.167 5.713 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.123 -4.847 7.253 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.824 -5.592 6.945 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.805 -4.951 7.729 1.00 0.00 C ATOM 0 H PHE A 18 -4.746 -4.843 2.999 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.458 -6.976 2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.855 -7.521 4.416 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.198 -7.676 3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.485 -5.347 5.653 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.423 -6.640 5.102 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.866 -4.318 7.831 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.802 -5.641 7.291 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.544 -4.541 8.693 1.00 0.00 H new ATOM 300 N SER A 19 -7.736 -4.217 3.147 1.00 0.00 N ATOM 301 CA SER A 19 -8.975 -3.424 3.170 1.00 0.00 C ATOM 302 C SER A 19 -9.752 -3.538 1.855 1.00 0.00 C ATOM 303 O SER A 19 -10.962 -3.773 1.848 1.00 0.00 O ATOM 304 CB SER A 19 -8.644 -1.949 3.416 1.00 0.00 C ATOM 305 OG SER A 19 -8.279 -1.731 4.764 1.00 0.00 O ATOM 0 H SER A 19 -6.899 -3.672 3.354 1.00 0.00 H new ATOM 0 HA SER A 19 -9.596 -3.818 3.974 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.830 -1.641 2.760 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.507 -1.332 3.164 1.00 0.00 H new ATOM 0 HG SER A 19 -7.321 -1.905 4.876 1.00 0.00 H new ATOM 311 N GLN A 20 -9.038 -3.414 0.738 1.00 0.00 N ATOM 312 CA GLN A 20 -9.603 -3.442 -0.621 1.00 0.00 C ATOM 313 C GLN A 20 -10.115 -4.849 -0.973 1.00 0.00 C ATOM 314 O GLN A 20 -11.264 -5.015 -1.386 1.00 0.00 O ATOM 315 CB GLN A 20 -8.539 -2.953 -1.618 1.00 0.00 C ATOM 316 CG GLN A 20 -7.997 -1.541 -1.307 1.00 0.00 C ATOM 317 CD GLN A 20 -8.766 -0.364 -1.889 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.279 -0.375 -2.996 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.868 0.710 -1.140 1.00 0.00 N ATOM 0 H GLN A 20 -8.026 -3.288 0.747 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.462 -2.774 -0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.708 -3.658 -1.623 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.966 -2.956 -2.621 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.963 -1.422 -0.224 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.969 -1.486 -1.666 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.442 0.728 -0.213 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.373 1.526 -1.485 1.00 0.00 H new ATOM 328 N LEU A 21 -9.288 -5.857 -0.682 1.00 0.00 N ATOM 329 CA LEU A 21 -9.576 -7.300 -0.707 1.00 0.00 C ATOM 330 C LEU A 21 -10.850 -7.690 0.065 1.00 0.00 C ATOM 331 O LEU A 21 -11.565 -8.605 -0.347 1.00 0.00 O ATOM 332 CB LEU A 21 -8.286 -7.993 -0.207 1.00 0.00 C ATOM 333 CG LEU A 21 -8.378 -9.352 0.517 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.005 -10.027 0.458 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.721 -9.225 2.008 1.00 0.00 C ATOM 0 H LEU A 21 -8.325 -5.675 -0.401 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.818 -7.635 -1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.634 -8.128 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.784 -7.299 0.467 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.167 -9.915 0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.051 -10.990 0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.718 -10.179 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.267 -9.393 0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.770 -10.218 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.952 -8.638 2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.685 -8.729 2.119 1.00 0.00 H new ATOM 347 N SER A 22 -11.139 -6.999 1.168 1.00 0.00 N ATOM 348 CA SER A 22 -12.264 -7.287 2.065 1.00 0.00 C ATOM 349 C SER A 22 -13.568 -6.620 1.607 1.00 0.00 C ATOM 350 O SER A 22 -14.641 -7.220 1.678 1.00 0.00 O ATOM 351 CB SER A 22 -11.866 -6.799 3.462 1.00 0.00 C ATOM 352 OG SER A 22 -12.911 -6.922 4.406 1.00 0.00 O ATOM 0 H SER A 22 -10.583 -6.200 1.473 1.00 0.00 H new ATOM 0 HA SER A 22 -12.463 -8.359 2.063 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.002 -7.367 3.807 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.558 -5.755 3.403 1.00 0.00 H new ATOM 0 HG SER A 22 -12.603 -6.599 5.278 1.00 0.00 H new ATOM 358 N SER A 23 -13.490 -5.381 1.103 1.00 0.00 N ATOM 359 CA SER A 23 -14.646 -4.471 0.985 1.00 0.00 C ATOM 360 C SER A 23 -15.743 -4.925 0.006 1.00 0.00 C ATOM 361 O SER A 23 -16.859 -4.404 0.025 1.00 0.00 O ATOM 362 CB SER A 23 -14.144 -3.074 0.613 1.00 0.00 C ATOM 363 OG SER A 23 -15.091 -2.080 0.955 1.00 0.00 O ATOM 0 H SER A 23 -12.618 -4.976 0.762 1.00 0.00 H new ATOM 0 HA SER A 23 -15.132 -4.473 1.961 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.203 -2.875 1.126 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.939 -3.032 -0.457 1.00 0.00 H new ATOM 0 HG SER A 23 -15.272 -2.118 1.917 1.00 0.00 H new ATOM 369 N VAL A 24 -15.466 -5.921 -0.837 1.00 0.00 N ATOM 370 CA VAL A 24 -16.415 -6.497 -1.783 1.00 0.00 C ATOM 371 C VAL A 24 -17.500 -7.349 -1.141 1.00 0.00 C ATOM 372 O VAL A 24 -18.671 -7.251 -1.505 1.00 0.00 O ATOM 373 CB VAL A 24 -15.633 -7.311 -2.828 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.617 -6.441 -3.576 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.875 -8.540 -2.295 1.00 0.00 C ATOM 0 H VAL A 24 -14.546 -6.360 -0.879 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.947 -5.668 -2.250 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.423 -7.675 -3.484 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.084 -7.050 -4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.138 -5.633 -4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.906 -6.020 -2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.361 -9.036 -3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.145 -8.223 -1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.581 -9.233 -1.838 1.00 0.00 H new ATOM 385 N LYS A 25 -17.112 -8.157 -0.160 1.00 0.00 N ATOM 386 CA LYS A 25 -17.958 -9.100 0.578 1.00 0.00 C ATOM 387 C LYS A 25 -18.324 -8.612 1.982 1.00 0.00 C ATOM 388 O LYS A 25 -19.183 -9.186 2.655 1.00 0.00 O ATOM 389 CB LYS A 25 -17.247 -10.467 0.614 1.00 0.00 C ATOM 390 CG LYS A 25 -15.849 -10.378 1.255 1.00 0.00 C ATOM 391 CD LYS A 25 -15.119 -11.718 1.257 1.00 0.00 C ATOM 392 CE LYS A 25 -13.718 -11.480 1.829 1.00 0.00 C ATOM 393 NZ LYS A 25 -12.905 -12.711 1.825 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.145 -8.176 0.163 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.911 -9.189 0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -17.857 -11.177 1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.156 -10.854 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.252 -9.644 0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.945 -10.019 2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.660 -12.448 1.859 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.057 -12.122 0.247 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.214 -10.710 1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.801 -11.103 2.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.965 -12.507 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.373 -13.438 2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.803 -13.057 0.849 1.00 0.00 H new ATOM 407 N ALA A 26 -17.643 -7.562 2.421 1.00 0.00 N ATOM 408 CA ALA A 26 -17.569 -7.113 3.816 1.00 0.00 C ATOM 409 C ALA A 26 -17.290 -5.600 3.889 1.00 0.00 C ATOM 410 O ALA A 26 -17.356 -4.919 2.862 1.00 0.00 O ATOM 411 CB ALA A 26 -16.488 -7.957 4.510 1.00 0.00 C ATOM 0 H ALA A 26 -17.101 -6.970 1.791 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.519 -7.258 4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.402 -7.652 5.553 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.762 -9.011 4.461 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.532 -7.807 4.009 1.00 0.00 H new ATOM 417 N ARG A 27 -17.011 -5.042 5.077 1.00 0.00 N ATOM 418 CA ARG A 27 -16.742 -3.598 5.226 1.00 0.00 C ATOM 419 C ARG A 27 -15.377 -3.213 4.634 1.00 0.00 C ATOM 420 O ARG A 27 -15.338 -2.412 3.696 1.00 0.00 O ATOM 421 CB ARG A 27 -16.976 -3.124 6.674 1.00 0.00 C ATOM 422 CG ARG A 27 -18.409 -3.429 7.129 1.00 0.00 C ATOM 423 CD ARG A 27 -18.680 -2.935 8.551 1.00 0.00 C ATOM 424 NE ARG A 27 -19.990 -3.434 9.000 1.00 0.00 N ATOM 425 CZ ARG A 27 -20.990 -2.770 9.539 1.00 0.00 C ATOM 426 NH1 ARG A 27 -20.952 -1.515 9.881 1.00 0.00 N ATOM 427 NH2 ARG A 27 -22.103 -3.400 9.744 1.00 0.00 N ATOM 0 H ARG A 27 -16.965 -5.567 5.951 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.470 -3.046 4.631 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.267 -3.616 7.340 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.789 -2.052 6.744 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -19.114 -2.960 6.443 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.583 -4.504 7.080 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.896 -3.282 9.224 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.664 -1.845 8.579 1.00 0.00 H new ATOM 0 HE ARG A 27 -20.144 -4.435 8.876 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.101 -0.972 9.736 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.774 -1.074 10.294 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.186 -4.384 9.489 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.896 -2.912 10.160 1.00 0.00 H new ATOM 441 N GLY A 28 -14.287 -3.850 5.074 1.00 0.00 N ATOM 442 CA GLY A 28 -12.960 -3.736 4.441 1.00 0.00 C ATOM 443 C GLY A 28 -12.374 -2.319 4.529 1.00 0.00 C ATOM 444 O GLY A 28 -12.036 -1.849 5.615 1.00 0.00 O ATOM 0 H GLY A 28 -14.296 -4.466 5.887 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.275 -4.437 4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.037 -4.027 3.393 1.00 0.00 H new ATOM 448 N ILE A 29 -12.300 -1.628 3.385 1.00 0.00 N ATOM 449 CA ILE A 29 -12.076 -0.173 3.261 1.00 0.00 C ATOM 450 C ILE A 29 -12.906 0.597 4.298 1.00 0.00 C ATOM 451 O ILE A 29 -14.079 0.276 4.529 1.00 0.00 O ATOM 452 CB ILE A 29 -12.407 0.311 1.827 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.510 -0.362 0.763 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.278 1.839 1.684 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.070 -0.268 -0.664 1.00 0.00 C ATOM 0 H ILE A 29 -12.398 -2.083 2.477 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.022 0.026 3.454 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.444 0.022 1.656 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.523 0.100 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.377 -1.412 1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.520 2.130 0.662 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.966 2.328 2.373 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.257 2.141 1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.388 -0.762 -1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.044 -0.755 -0.705 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.176 0.780 -0.945 1.00 0.00 H new