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 84:sc= 0.247 USER MOD Single : A 19 SER OG : rot 108:sc= 1.26 USER MOD Single : A 20 GLN : amide:sc= -0.0819 X(o=-0.082,f=-0.53) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 59:sc= 0.944 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 5 11.053 3.056 2.472 1.00 0.00 N ATOM 84 CA LEU A 5 11.994 2.097 3.072 1.00 0.00 C ATOM 85 C LEU A 5 11.500 0.632 2.949 1.00 0.00 C ATOM 86 O LEU A 5 10.845 0.278 1.969 1.00 0.00 O ATOM 87 CB LEU A 5 12.347 2.585 4.493 1.00 0.00 C ATOM 88 CG LEU A 5 11.162 2.819 5.454 1.00 0.00 C ATOM 89 CD1 LEU A 5 11.139 1.870 6.649 1.00 0.00 C ATOM 90 CD2 LEU A 5 11.231 4.235 6.008 1.00 0.00 C ATOM 0 HA LEU A 5 12.931 2.067 2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.017 1.855 4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.904 3.518 4.405 1.00 0.00 H new ATOM 0 HG LEU A 5 10.263 2.642 4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.278 2.097 7.277 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.069 0.841 6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.054 1.993 7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.395 4.401 6.687 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.168 4.369 6.548 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.179 4.950 5.187 1.00 0.00 H new ATOM 102 N GLY A 6 11.818 -0.241 3.906 1.00 0.00 N ATOM 103 CA GLY A 6 11.599 -1.693 3.849 1.00 0.00 C ATOM 104 C GLY A 6 11.255 -2.213 5.240 1.00 0.00 C ATOM 105 O GLY A 6 12.019 -2.942 5.867 1.00 0.00 O ATOM 0 H GLY A 6 12.254 0.054 4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.791 -1.922 3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.493 -2.191 3.474 1.00 0.00 H new ATOM 109 N GLY A 7 10.138 -1.721 5.774 1.00 0.00 N ATOM 110 CA GLY A 7 9.821 -1.767 7.197 1.00 0.00 C ATOM 111 C GLY A 7 8.410 -1.245 7.454 1.00 0.00 C ATOM 112 O GLY A 7 7.484 -1.610 6.727 1.00 0.00 O ATOM 0 H GLY A 7 9.414 -1.270 5.215 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.907 -2.791 7.561 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.542 -1.169 7.755 1.00 0.00 H new ATOM 116 N CYS A 8 8.245 -0.322 8.408 1.00 0.00 N ATOM 117 CA CYS A 8 6.955 0.304 8.733 1.00 0.00 C ATOM 118 C CYS A 8 6.205 0.895 7.527 1.00 0.00 C ATOM 119 O CYS A 8 4.980 0.838 7.484 1.00 0.00 O ATOM 120 CB CYS A 8 7.174 1.394 9.785 1.00 0.00 C ATOM 121 SG CYS A 8 7.478 0.639 11.410 1.00 0.00 S ATOM 0 H CYS A 8 9.014 0.017 8.986 1.00 0.00 H new ATOM 0 HA CYS A 8 6.319 -0.496 9.112 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.021 2.019 9.502 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.300 2.044 9.835 1.00 0.00 H new ATOM 0 HG CYS A 8 7.665 1.573 12.294 1.00 0.00 H new ATOM 127 N TRP A 9 6.926 1.378 6.511 1.00 0.00 N ATOM 128 CA TRP A 9 6.355 1.843 5.249 1.00 0.00 C ATOM 129 C TRP A 9 5.444 0.822 4.540 1.00 0.00 C ATOM 130 O TRP A 9 4.388 1.174 4.017 1.00 0.00 O ATOM 131 CB TRP A 9 7.507 2.339 4.370 1.00 0.00 C ATOM 132 CG TRP A 9 7.265 2.251 2.905 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.739 1.250 2.140 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.246 2.923 2.101 1.00 0.00 C ATOM 135 NE1 TRP A 9 7.172 1.311 0.884 1.00 0.00 N ATOM 136 CE2 TRP A 9 6.202 2.289 0.822 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.313 3.953 2.346 1.00 0.00 C ATOM 138 CZ2 TRP A 9 5.284 2.667 -0.167 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.372 4.324 1.366 1.00 0.00 C ATOM 140 CH2 TRP A 9 4.356 3.683 0.113 1.00 0.00 C ATOM 0 H TRP A 9 7.942 1.457 6.546 1.00 0.00 H new ATOM 0 HA TRP A 9 5.667 2.662 5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.718 3.377 4.626 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.401 1.763 4.610 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.456 0.509 2.462 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.436 0.711 0.103 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.321 4.464 3.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 5.290 2.183 -1.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.658 5.106 1.577 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.630 3.972 -0.633 1.00 0.00 H new ATOM 151 N LEU A 10 5.799 -0.468 4.585 1.00 0.00 N ATOM 152 CA LEU A 10 5.020 -1.530 3.940 1.00 0.00 C ATOM 153 C LEU A 10 3.613 -1.651 4.538 1.00 0.00 C ATOM 154 O LEU A 10 2.689 -2.045 3.828 1.00 0.00 O ATOM 155 CB LEU A 10 5.759 -2.876 4.047 1.00 0.00 C ATOM 156 CG LEU A 10 7.188 -2.890 3.478 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.891 -4.198 3.838 1.00 0.00 C ATOM 158 CD2 LEU A 10 7.212 -2.722 1.958 1.00 0.00 C ATOM 0 H LEU A 10 6.632 -0.803 5.068 1.00 0.00 H new ATOM 0 HA LEU A 10 4.910 -1.262 2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.801 -3.166 5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.173 -3.636 3.530 1.00 0.00 H new ATOM 0 HG LEU A 10 7.709 -2.043 3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.901 -4.193 3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.940 -4.298 4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.334 -5.037 3.420 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.244 -2.739 1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.657 -3.537 1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.753 -1.771 1.690 1.00 0.00 H new ATOM 170 N ALA A 11 3.416 -1.270 5.805 1.00 0.00 N ATOM 171 CA ALA A 11 2.120 -1.340 6.470 1.00 0.00 C ATOM 172 C ALA A 11 1.051 -0.469 5.781 1.00 0.00 C ATOM 173 O ALA A 11 -0.115 -0.869 5.751 1.00 0.00 O ATOM 174 CB ALA A 11 2.299 -0.955 7.944 1.00 0.00 C ATOM 0 H ALA A 11 4.160 -0.902 6.398 1.00 0.00 H new ATOM 0 HA ALA A 11 1.751 -2.363 6.401 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.336 -1.004 8.452 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.995 -1.646 8.419 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.693 0.059 8.010 1.00 0.00 H new ATOM 180 N ILE A 12 1.450 0.668 5.188 1.00 0.00 N ATOM 181 CA ILE A 12 0.584 1.583 4.420 1.00 0.00 C ATOM 182 C ILE A 12 0.083 0.924 3.130 1.00 0.00 C ATOM 183 O ILE A 12 -1.107 1.005 2.815 1.00 0.00 O ATOM 184 CB ILE A 12 1.343 2.904 4.112 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.642 3.699 5.408 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.563 3.814 3.146 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.075 3.485 5.903 1.00 0.00 C ATOM 0 H ILE A 12 2.418 0.988 5.230 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.291 1.817 5.027 1.00 0.00 H new ATOM 0 HB ILE A 12 2.278 2.607 3.637 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.477 4.761 5.226 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.942 3.397 6.187 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.134 4.724 2.962 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.401 3.290 2.204 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.399 4.073 3.587 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.236 4.063 6.813 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.234 2.427 6.112 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.777 3.813 5.137 1.00 0.00 H new ATOM 199 N VAL A 13 0.983 0.242 2.411 1.00 0.00 N ATOM 200 CA VAL A 13 0.698 -0.495 1.169 1.00 0.00 C ATOM 201 C VAL A 13 -0.170 -1.719 1.446 1.00 0.00 C ATOM 202 O VAL A 13 -1.167 -1.939 0.761 1.00 0.00 O ATOM 203 CB VAL A 13 2.018 -0.924 0.482 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.775 -1.579 -0.881 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.983 0.252 0.285 1.00 0.00 C ATOM 0 H VAL A 13 1.964 0.185 2.685 1.00 0.00 H new ATOM 0 HA VAL A 13 0.150 0.169 0.501 1.00 0.00 H new ATOM 0 HB VAL A 13 2.468 -1.650 1.159 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.730 -1.863 -1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.156 -2.467 -0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.266 -0.874 -1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.893 -0.101 -0.200 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.510 1.010 -0.339 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.233 0.684 1.254 1.00 0.00 H new ATOM 215 N CYS A 14 0.179 -2.476 2.486 1.00 0.00 N ATOM 216 CA CYS A 14 -0.514 -3.674 2.944 1.00 0.00 C ATOM 217 C CYS A 14 -1.971 -3.431 3.321 1.00 0.00 C ATOM 218 O CYS A 14 -2.873 -4.072 2.792 1.00 0.00 O ATOM 219 CB CYS A 14 0.242 -4.224 4.149 1.00 0.00 C ATOM 220 SG CYS A 14 1.780 -5.023 3.604 1.00 0.00 S ATOM 0 H CYS A 14 0.994 -2.257 3.059 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.532 -4.384 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.469 -3.417 4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.381 -4.941 4.683 1.00 0.00 H new ATOM 0 HG CYS A 14 2.711 -4.126 3.468 1.00 0.00 H new ATOM 226 N VAL A 15 -2.230 -2.476 4.209 1.00 0.00 N ATOM 227 CA VAL A 15 -3.603 -2.208 4.645 1.00 0.00 C ATOM 228 C VAL A 15 -4.500 -1.717 3.525 1.00 0.00 C ATOM 229 O VAL A 15 -5.663 -2.114 3.466 1.00 0.00 O ATOM 230 CB VAL A 15 -3.600 -1.295 5.862 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.211 0.147 5.534 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.985 -1.233 6.516 1.00 0.00 C ATOM 0 H VAL A 15 -1.521 -1.881 4.638 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.048 -3.156 4.947 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.859 -1.732 6.531 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.229 0.745 6.445 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.208 0.165 5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.919 0.560 4.815 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.949 -0.573 7.382 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.710 -0.850 5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.282 -2.232 6.834 1.00 0.00 H new ATOM 242 N LEU A 16 -3.949 -0.945 2.588 1.00 0.00 N ATOM 243 CA LEU A 16 -4.654 -0.534 1.384 1.00 0.00 C ATOM 244 C LEU A 16 -4.909 -1.757 0.484 1.00 0.00 C ATOM 245 O LEU A 16 -6.001 -1.896 -0.057 1.00 0.00 O ATOM 246 CB LEU A 16 -3.809 0.579 0.726 1.00 0.00 C ATOM 247 CG LEU A 16 -4.230 1.026 -0.683 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.670 1.537 -0.724 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.311 2.149 -1.163 1.00 0.00 C ATOM 0 H LEU A 16 -2.995 -0.588 2.648 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.643 -0.127 1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.828 1.451 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.775 0.238 0.680 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.155 0.152 -1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.920 1.841 -1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.347 0.744 -0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.772 2.391 -0.055 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.612 2.464 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.382 2.995 -0.479 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.282 1.790 -1.190 1.00 0.00 H new ATOM 261 N LEU A 17 -3.972 -2.711 0.402 1.00 0.00 N ATOM 262 CA LEU A 17 -4.134 -3.891 -0.456 1.00 0.00 C ATOM 263 C LEU A 17 -5.223 -4.841 0.060 1.00 0.00 C ATOM 264 O LEU A 17 -6.042 -5.310 -0.738 1.00 0.00 O ATOM 265 CB LEU A 17 -2.772 -4.534 -0.818 1.00 0.00 C ATOM 266 CG LEU A 17 -2.291 -5.751 -0.008 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.918 -7.084 -0.437 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.780 -5.924 -0.163 1.00 0.00 C ATOM 0 H LEU A 17 -3.094 -2.688 0.920 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.527 -3.568 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.815 -4.830 -1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.009 -3.760 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.593 -5.535 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.524 -7.888 0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.000 -7.031 -0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.675 -7.281 -1.481 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.452 -6.788 0.415 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.537 -6.077 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.272 -5.031 0.200 1.00 0.00 H new ATOM 280 N PHE A 18 -5.287 -5.085 1.378 1.00 0.00 N ATOM 281 CA PHE A 18 -6.262 -6.029 1.935 1.00 0.00 C ATOM 282 C PHE A 18 -7.643 -5.423 2.170 1.00 0.00 C ATOM 283 O PHE A 18 -8.662 -6.087 2.008 1.00 0.00 O ATOM 284 CB PHE A 18 -5.749 -6.815 3.147 1.00 0.00 C ATOM 285 CG PHE A 18 -5.279 -6.046 4.366 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.236 -5.437 5.195 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.931 -6.079 4.769 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.858 -4.895 6.436 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.550 -5.537 6.011 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.515 -4.956 6.851 1.00 0.00 C ATOM 0 H PHE A 18 -4.681 -4.645 2.070 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.394 -6.768 1.144 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.545 -7.487 3.467 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.921 -7.439 2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.267 -5.385 4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.187 -6.521 4.123 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.599 -4.432 7.071 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.515 -5.568 6.319 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.227 -4.557 7.812 1.00 0.00 H new ATOM 300 N SER A 19 -7.706 -4.134 2.493 1.00 0.00 N ATOM 301 CA SER A 19 -8.969 -3.407 2.678 1.00 0.00 C ATOM 302 C SER A 19 -9.879 -3.463 1.449 1.00 0.00 C ATOM 303 O SER A 19 -11.096 -3.591 1.577 1.00 0.00 O ATOM 304 CB SER A 19 -8.647 -1.956 3.008 1.00 0.00 C ATOM 305 OG SER A 19 -8.130 -1.911 4.319 1.00 0.00 O ATOM 0 H SER A 19 -6.878 -3.556 2.636 1.00 0.00 H new ATOM 0 HA SER A 19 -9.513 -3.888 3.491 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.922 -1.556 2.299 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.543 -1.340 2.930 1.00 0.00 H new ATOM 0 HG SER A 19 -7.167 -1.734 4.285 1.00 0.00 H new ATOM 311 N GLN A 20 -9.284 -3.431 0.258 1.00 0.00 N ATOM 312 CA GLN A 20 -9.973 -3.444 -1.038 1.00 0.00 C ATOM 313 C GLN A 20 -10.536 -4.836 -1.375 1.00 0.00 C ATOM 314 O GLN A 20 -11.688 -4.964 -1.792 1.00 0.00 O ATOM 315 CB GLN A 20 -8.971 -2.976 -2.104 1.00 0.00 C ATOM 316 CG GLN A 20 -8.402 -1.569 -1.816 1.00 0.00 C ATOM 317 CD GLN A 20 -9.220 -0.390 -2.297 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.900 -0.431 -3.316 1.00 0.00 O ATOM 319 NE2 GLN A 20 -9.141 0.708 -1.581 1.00 0.00 N ATOM 0 H GLN A 20 -8.269 -3.394 0.162 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.831 -2.773 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.149 -3.690 -2.162 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.460 -2.973 -3.078 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.266 -1.471 -0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.413 -1.503 -2.269 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.571 0.726 -0.736 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.650 1.543 -1.870 1.00 0.00 H new ATOM 328 N LEU A 21 -9.746 -5.879 -1.106 1.00 0.00 N ATOM 329 CA LEU A 21 -10.153 -7.295 -1.102 1.00 0.00 C ATOM 330 C LEU A 21 -11.246 -7.592 -0.059 1.00 0.00 C ATOM 331 O LEU A 21 -12.081 -8.479 -0.248 1.00 0.00 O ATOM 332 CB LEU A 21 -8.870 -8.153 -0.939 1.00 0.00 C ATOM 333 CG LEU A 21 -8.956 -9.430 -0.073 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.840 -10.398 -0.461 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.794 -9.128 1.422 1.00 0.00 C ATOM 0 H LEU A 21 -8.760 -5.759 -0.874 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.629 -7.556 -2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.536 -8.446 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.093 -7.515 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.942 -9.860 -0.250 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.907 -11.296 0.154 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.943 -10.669 -1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.873 -9.921 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.862 -10.056 1.990 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.823 -8.666 1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.583 -8.448 1.743 1.00 0.00 H new ATOM 347 N SER A 22 -11.241 -6.855 1.048 1.00 0.00 N ATOM 348 CA SER A 22 -12.139 -7.068 2.179 1.00 0.00 C ATOM 349 C SER A 22 -13.511 -6.448 1.911 1.00 0.00 C ATOM 350 O SER A 22 -14.527 -7.090 2.162 1.00 0.00 O ATOM 351 CB SER A 22 -11.498 -6.453 3.423 1.00 0.00 C ATOM 352 OG SER A 22 -12.321 -6.589 4.555 1.00 0.00 O ATOM 0 H SER A 22 -10.598 -6.075 1.187 1.00 0.00 H new ATOM 0 HA SER A 22 -12.293 -8.136 2.332 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.538 -6.933 3.612 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.297 -5.397 3.244 1.00 0.00 H new ATOM 0 HG SER A 22 -11.879 -6.186 5.331 1.00 0.00 H new ATOM 358 N SER A 23 -13.549 -5.240 1.332 1.00 0.00 N ATOM 359 CA SER A 23 -14.738 -4.369 1.283 1.00 0.00 C ATOM 360 C SER A 23 -15.906 -4.886 0.414 1.00 0.00 C ATOM 361 O SER A 23 -16.910 -4.188 0.261 1.00 0.00 O ATOM 362 CB SER A 23 -14.316 -2.946 0.868 1.00 0.00 C ATOM 363 OG SER A 23 -15.256 -1.973 1.291 1.00 0.00 O ATOM 0 H SER A 23 -12.736 -4.829 0.873 1.00 0.00 H new ATOM 0 HA SER A 23 -15.148 -4.367 2.293 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.339 -2.718 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.209 -2.900 -0.216 1.00 0.00 H new ATOM 0 HG SER A 23 -15.351 -2.012 2.266 1.00 0.00 H new ATOM 369 N VAL A 24 -15.802 -6.091 -0.163 1.00 0.00 N ATOM 370 CA VAL A 24 -16.854 -6.823 -0.863 1.00 0.00 C ATOM 371 C VAL A 24 -17.521 -7.884 0.018 1.00 0.00 C ATOM 372 O VAL A 24 -18.747 -7.995 0.037 1.00 0.00 O ATOM 373 CB VAL A 24 -16.237 -7.487 -2.108 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.796 -6.433 -3.119 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.028 -8.406 -1.872 1.00 0.00 C ATOM 0 H VAL A 24 -14.923 -6.609 -0.150 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.634 -6.115 -1.143 1.00 0.00 H new ATOM 0 HB VAL A 24 -17.050 -8.118 -2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -15.363 -6.924 -3.991 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -16.658 -5.841 -3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -15.052 -5.780 -2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.687 -8.811 -2.825 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.222 -7.835 -1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.316 -9.225 -1.213 1.00 0.00 H new ATOM 385 N LYS A 25 -16.726 -8.646 0.777 1.00 0.00 N ATOM 386 CA LYS A 25 -17.152 -9.729 1.678 1.00 0.00 C ATOM 387 C LYS A 25 -17.359 -9.263 3.124 1.00 0.00 C ATOM 388 O LYS A 25 -17.830 -10.028 3.970 1.00 0.00 O ATOM 389 CB LYS A 25 -16.151 -10.901 1.575 1.00 0.00 C ATOM 390 CG LYS A 25 -14.714 -10.533 2.000 1.00 0.00 C ATOM 391 CD LYS A 25 -13.745 -11.716 1.850 1.00 0.00 C ATOM 392 CE LYS A 25 -12.347 -11.300 2.332 1.00 0.00 C ATOM 393 NZ LYS A 25 -11.365 -12.397 2.172 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.714 -8.519 0.781 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.134 -10.073 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -16.504 -11.724 2.197 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.134 -11.263 0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.361 -9.697 1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.718 -10.198 3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.102 -12.568 2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.702 -12.034 0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.013 -10.427 1.771 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.396 -11.005 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.433 -12.080 2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.671 -13.221 2.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.300 -12.661 1.168 1.00 0.00 H new ATOM 407 N ALA A 26 -16.979 -8.022 3.397 1.00 0.00 N ATOM 408 CA ALA A 26 -16.836 -7.413 4.717 1.00 0.00 C ATOM 409 C ALA A 26 -16.781 -5.875 4.601 1.00 0.00 C ATOM 410 O ALA A 26 -16.939 -5.319 3.511 1.00 0.00 O ATOM 411 CB ALA A 26 -15.542 -7.957 5.339 1.00 0.00 C ATOM 0 H ALA A 26 -16.746 -7.367 2.651 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.691 -7.660 5.346 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.403 -7.522 6.329 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.608 -9.042 5.425 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.695 -7.694 4.705 1.00 0.00 H new ATOM 417 N ARG A 27 -16.530 -5.181 5.720 1.00 0.00 N ATOM 418 CA ARG A 27 -16.399 -3.714 5.768 1.00 0.00 C ATOM 419 C ARG A 27 -15.197 -3.204 4.963 1.00 0.00 C ATOM 420 O ARG A 27 -15.360 -2.338 4.101 1.00 0.00 O ATOM 421 CB ARG A 27 -16.369 -3.224 7.231 1.00 0.00 C ATOM 422 CG ARG A 27 -17.648 -3.590 8.004 1.00 0.00 C ATOM 423 CD ARG A 27 -17.651 -2.997 9.420 1.00 0.00 C ATOM 424 NE ARG A 27 -18.951 -3.212 10.089 1.00 0.00 N ATOM 425 CZ ARG A 27 -19.168 -3.726 11.291 1.00 0.00 C ATOM 426 NH1 ARG A 27 -18.245 -4.274 12.030 1.00 0.00 N ATOM 427 NH2 ARG A 27 -20.362 -3.722 11.804 1.00 0.00 N ATOM 0 H ARG A 27 -16.410 -5.626 6.630 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.279 -3.288 5.286 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -15.506 -3.657 7.738 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.237 -2.142 7.245 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.519 -3.228 7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -17.738 -4.675 8.065 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -16.856 -3.454 10.010 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.437 -1.929 9.370 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.779 -2.932 9.564 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -17.284 -4.326 11.691 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -18.483 -4.650 12.948 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.141 -3.321 11.281 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.521 -4.120 12.730 1.00 0.00 H new ATOM 441 N GLY A 28 -14.006 -3.771 5.170 1.00 0.00 N ATOM 442 CA GLY A 28 -12.799 -3.421 4.404 1.00 0.00 C ATOM 443 C GLY A 28 -12.400 -1.946 4.584 1.00 0.00 C ATOM 444 O GLY A 28 -12.262 -1.480 5.716 1.00 0.00 O ATOM 0 H GLY A 28 -13.847 -4.490 5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.974 -4.059 4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.972 -3.622 3.347 1.00 0.00 H new ATOM 448 N ILE A 29 -12.242 -1.226 3.469 1.00 0.00 N ATOM 449 CA ILE A 29 -11.932 0.217 3.368 1.00 0.00 C ATOM 450 C ILE A 29 -12.738 1.084 4.364 1.00 0.00 C ATOM 451 O ILE A 29 -13.954 1.240 4.198 1.00 0.00 O ATOM 452 CB ILE A 29 -12.223 0.707 1.920 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.557 -0.129 0.796 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.802 2.181 1.756 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.323 -0.044 -0.533 1.00 0.00 C ATOM 0 H ILE A 29 -12.332 -1.657 2.549 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.878 0.332 3.619 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.299 0.583 1.800 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.535 0.219 0.646 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.496 -1.171 1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.012 2.508 0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.361 2.799 2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.735 2.279 1.956 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.814 -0.647 -1.285 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.337 -0.418 -0.393 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.362 0.993 -0.865 1.00 0.00 H new