USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 15 CYS SG : rot 130:sc= 0.369 USER MOD Set 1.2: A 17 GLN : amide:sc= -1.92 K(o=-6.2,f=-4.4) USER MOD Set 1.3: A 18 CYS SG : rot -19:sc= -0.779 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.17 K(o=-6.2,f=-4.8) USER MOD Set 1.5: A 32 GLN : amide:sc= -2.66 K(o=-6.2,f=-4.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.210 13.622 -4.834 1.00 0.00 N ATOM 126 CA PRO A 12 -0.556 13.235 -3.580 1.00 0.00 C ATOM 127 C PRO A 12 -0.700 11.746 -3.288 1.00 0.00 C ATOM 128 O PRO A 12 0.091 11.171 -2.539 1.00 0.00 O ATOM 129 CB PRO A 12 -1.297 14.061 -2.525 1.00 0.00 C ATOM 130 CG PRO A 12 -2.635 14.329 -3.124 1.00 0.00 C ATOM 131 CD PRO A 12 -2.409 14.445 -4.606 1.00 0.00 C ATOM 0 HA PRO A 12 0.518 13.417 -3.607 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.386 13.515 -1.586 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.768 14.989 -2.306 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.333 13.523 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.066 15.246 -2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.264 14.076 -5.173 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.249 15.480 -4.908 1.00 0.00 H new ATOM 139 N TYR A 13 -1.713 11.126 -3.883 1.00 0.00 N ATOM 140 CA TYR A 13 -1.960 9.703 -3.685 1.00 0.00 C ATOM 141 C TYR A 13 -1.401 8.885 -4.845 1.00 0.00 C ATOM 142 O TYR A 13 -1.292 9.375 -5.968 1.00 0.00 O ATOM 143 CB TYR A 13 -3.460 9.440 -3.537 1.00 0.00 C ATOM 144 CG TYR A 13 -4.094 10.182 -2.383 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.696 9.942 -1.074 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.091 11.125 -2.601 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.273 10.617 -0.016 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.673 11.807 -1.550 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.261 11.549 -0.259 1.00 0.00 C ATOM 150 OH TYR A 13 -5.838 12.225 0.792 1.00 0.00 O ATOM 0 H TYR A 13 -2.376 11.587 -4.506 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.452 9.396 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.963 9.725 -4.461 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.621 8.370 -3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.922 9.215 -0.880 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.417 11.328 -3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.953 10.416 0.996 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.446 12.538 -1.738 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.515 12.846 0.450 1.00 0.00 H new ATOM 160 N GLY A 14 -1.048 7.634 -4.564 1.00 0.00 N ATOM 161 CA GLY A 14 -0.505 6.768 -5.593 1.00 0.00 C ATOM 162 C GLY A 14 -0.457 5.315 -5.161 1.00 0.00 C ATOM 163 O GLY A 14 -0.455 5.014 -3.967 1.00 0.00 O ATOM 0 H GLY A 14 -1.129 7.205 -3.642 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.111 6.856 -6.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.500 7.101 -5.851 1.00 0.00 H new ATOM 167 N CYS A 15 -0.419 4.411 -6.135 1.00 0.00 N ATOM 168 CA CYS A 15 -0.372 2.982 -5.851 1.00 0.00 C ATOM 169 C CYS A 15 1.057 2.455 -5.944 1.00 0.00 C ATOM 170 O CYS A 15 1.840 2.901 -6.782 1.00 0.00 O ATOM 171 CB CYS A 15 -1.273 2.218 -6.823 1.00 0.00 C ATOM 172 SG CYS A 15 -1.268 0.413 -6.580 1.00 0.00 S ATOM 0 H CYS A 15 -0.420 4.643 -7.128 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.732 2.827 -4.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.294 2.585 -6.720 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.957 2.437 -7.843 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.492 -0.019 -6.514 1.00 0.00 H new ATOM 177 N SER A 16 1.388 1.504 -5.076 1.00 0.00 N ATOM 178 CA SER A 16 2.724 0.918 -5.058 1.00 0.00 C ATOM 179 C SER A 16 2.815 -0.256 -6.027 1.00 0.00 C ATOM 180 O SER A 16 3.785 -0.384 -6.773 1.00 0.00 O ATOM 181 CB SER A 16 3.081 0.457 -3.643 1.00 0.00 C ATOM 182 OG SER A 16 4.261 -0.328 -3.646 1.00 0.00 O ATOM 0 H SER A 16 0.750 1.123 -4.377 1.00 0.00 H new ATOM 0 HA SER A 16 3.435 1.682 -5.374 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.219 1.325 -2.998 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.256 -0.121 -3.226 1.00 0.00 H new ATOM 0 HG SER A 16 4.469 -0.609 -2.731 1.00 0.00 H new ATOM 188 N GLN A 17 1.798 -1.112 -6.008 1.00 0.00 N ATOM 189 CA GLN A 17 1.764 -2.277 -6.884 1.00 0.00 C ATOM 190 C GLN A 17 2.012 -1.875 -8.334 1.00 0.00 C ATOM 191 O GLN A 17 2.758 -2.539 -9.055 1.00 0.00 O ATOM 192 CB GLN A 17 0.417 -2.992 -6.764 1.00 0.00 C ATOM 193 CG GLN A 17 0.261 -3.785 -5.477 1.00 0.00 C ATOM 194 CD GLN A 17 0.131 -2.896 -4.256 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.106 -2.652 -3.544 1.00 0.00 O ATOM 196 NE2 GLN A 17 -1.078 -2.405 -4.006 1.00 0.00 N ATOM 0 H GLN A 17 0.987 -1.021 -5.396 1.00 0.00 H new ATOM 0 HA GLN A 17 2.557 -2.957 -6.574 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.383 -2.254 -6.825 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.296 -3.665 -7.613 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.619 -4.423 -5.552 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.122 -4.442 -5.353 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.858 -2.633 -4.622 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.226 -1.800 -3.198 1.00 0.00 H new ATOM 205 N CYS A 18 1.383 -0.783 -8.756 1.00 0.00 N ATOM 206 CA CYS A 18 1.535 -0.292 -10.121 1.00 0.00 C ATOM 207 C CYS A 18 1.705 1.225 -10.137 1.00 0.00 C ATOM 208 O CYS A 18 1.686 1.873 -9.091 1.00 0.00 O ATOM 209 CB CYS A 18 0.323 -0.689 -10.966 1.00 0.00 C ATOM 210 SG CYS A 18 -1.280 -0.260 -10.215 1.00 0.00 S ATOM 0 H CYS A 18 0.763 -0.221 -8.172 1.00 0.00 H new ATOM 0 HA CYS A 18 2.430 -0.745 -10.546 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.398 -0.204 -11.939 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.353 -1.764 -11.143 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.121 -0.054 -8.941 1.00 0.00 H new ATOM 215 N ALA A 19 1.870 1.783 -11.332 1.00 0.00 N ATOM 216 CA ALA A 19 2.041 3.222 -11.485 1.00 0.00 C ATOM 217 C ALA A 19 0.705 3.909 -11.745 1.00 0.00 C ATOM 218 O ALA A 19 0.424 4.341 -12.863 1.00 0.00 O ATOM 219 CB ALA A 19 3.018 3.521 -12.613 1.00 0.00 C ATOM 0 H ALA A 19 1.889 1.260 -12.208 1.00 0.00 H new ATOM 0 HA ALA A 19 2.447 3.615 -10.553 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.136 4.600 -12.716 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.984 3.070 -12.386 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.634 3.107 -13.546 1.00 0.00 H new ATOM 225 N LYS A 20 -0.117 4.006 -10.706 1.00 0.00 N ATOM 226 CA LYS A 20 -1.425 4.641 -10.821 1.00 0.00 C ATOM 227 C LYS A 20 -1.610 5.705 -9.743 1.00 0.00 C ATOM 228 O LYS A 20 -1.349 5.462 -8.564 1.00 0.00 O ATOM 229 CB LYS A 20 -2.535 3.592 -10.713 1.00 0.00 C ATOM 230 CG LYS A 20 -2.432 2.489 -11.751 1.00 0.00 C ATOM 231 CD LYS A 20 -3.232 2.821 -12.999 1.00 0.00 C ATOM 232 CE LYS A 20 -2.378 3.533 -14.037 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.645 2.571 -14.906 1.00 0.00 N ATOM 0 H LYS A 20 0.099 3.653 -9.774 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.483 5.123 -11.797 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.507 3.147 -9.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.501 4.086 -10.815 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.386 2.336 -12.018 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.792 1.553 -11.325 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.637 1.904 -13.427 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.081 3.450 -12.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.012 4.170 -14.654 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.664 4.185 -13.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.075 3.095 -15.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.021 1.980 -14.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.327 1.965 -15.405 1.00 0.00 H new ATOM 247 N THR A 21 -2.063 6.885 -10.155 1.00 0.00 N ATOM 248 CA THR A 21 -2.283 7.985 -9.225 1.00 0.00 C ATOM 249 C THR A 21 -3.732 8.457 -9.265 1.00 0.00 C ATOM 250 O THR A 21 -4.408 8.333 -10.286 1.00 0.00 O ATOM 251 CB THR A 21 -1.359 9.177 -9.536 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.528 9.586 -10.898 1.00 0.00 O ATOM 253 CG2 THR A 21 0.097 8.812 -9.288 1.00 0.00 C ATOM 0 H THR A 21 -2.285 7.103 -11.126 1.00 0.00 H new ATOM 0 HA THR A 21 -2.054 7.607 -8.229 1.00 0.00 H new ATOM 0 HB THR A 21 -1.629 10.000 -8.874 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.938 10.345 -11.087 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.731 9.669 -9.514 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.228 8.529 -8.244 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.376 7.975 -9.928 1.00 0.00 H new ATOM 261 N PHE A 22 -4.204 9.000 -8.147 1.00 0.00 N ATOM 262 CA PHE A 22 -5.574 9.490 -8.054 1.00 0.00 C ATOM 263 C PHE A 22 -5.637 10.776 -7.236 1.00 0.00 C ATOM 264 O PHE A 22 -4.938 10.922 -6.233 1.00 0.00 O ATOM 265 CB PHE A 22 -6.477 8.427 -7.425 1.00 0.00 C ATOM 266 CG PHE A 22 -6.465 7.118 -8.161 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.422 6.222 -7.991 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.497 6.783 -9.023 1.00 0.00 C ATOM 269 CE1 PHE A 22 -5.408 5.017 -8.668 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.489 5.580 -9.702 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.444 4.695 -9.523 1.00 0.00 C ATOM 0 H PHE A 22 -3.657 9.112 -7.293 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.926 9.704 -9.063 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.163 8.258 -6.395 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.499 8.805 -7.389 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.611 6.468 -7.322 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.317 7.471 -9.166 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.588 4.328 -8.529 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.299 5.332 -10.372 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.437 3.753 -10.051 1.00 0.00 H new ATOM 281 N SER A 23 -6.480 11.707 -7.672 1.00 0.00 N ATOM 282 CA SER A 23 -6.631 12.984 -6.983 1.00 0.00 C ATOM 283 C SER A 23 -7.324 12.796 -5.637 1.00 0.00 C ATOM 284 O SER A 23 -6.926 13.388 -4.632 1.00 0.00 O ATOM 285 CB SER A 23 -7.429 13.962 -7.847 1.00 0.00 C ATOM 286 OG SER A 23 -6.572 14.723 -8.681 1.00 0.00 O ATOM 0 H SER A 23 -7.068 11.601 -8.498 1.00 0.00 H new ATOM 0 HA SER A 23 -5.636 13.394 -6.806 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.143 13.412 -8.460 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.006 14.630 -7.207 1.00 0.00 H new ATOM 0 HG SER A 23 -7.107 15.339 -9.224 1.00 0.00 H new ATOM 292 N LEU A 24 -8.362 11.967 -5.623 1.00 0.00 N ATOM 293 CA LEU A 24 -9.112 11.699 -4.401 1.00 0.00 C ATOM 294 C LEU A 24 -8.651 10.398 -3.753 1.00 0.00 C ATOM 295 O LEU A 24 -8.373 9.414 -4.440 1.00 0.00 O ATOM 296 CB LEU A 24 -10.610 11.629 -4.703 1.00 0.00 C ATOM 297 CG LEU A 24 -11.275 12.945 -5.110 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.708 12.702 -5.558 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.235 13.941 -3.960 1.00 0.00 C ATOM 0 H LEU A 24 -8.704 11.469 -6.445 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.926 12.516 -3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.766 10.904 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.121 11.245 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.720 13.367 -5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.165 13.649 -5.844 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.712 12.025 -6.412 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.275 12.258 -4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.712 14.871 -4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.765 13.528 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.199 14.139 -3.686 1.00 0.00 H new ATOM 311 N LYS A 25 -8.573 10.398 -2.427 1.00 0.00 N ATOM 312 CA LYS A 25 -8.149 9.217 -1.685 1.00 0.00 C ATOM 313 C LYS A 25 -9.104 8.052 -1.924 1.00 0.00 C ATOM 314 O LYS A 25 -8.675 6.927 -2.178 1.00 0.00 O ATOM 315 CB LYS A 25 -8.073 9.529 -0.189 1.00 0.00 C ATOM 316 CG LYS A 25 -9.383 10.029 0.395 1.00 0.00 C ATOM 317 CD LYS A 25 -9.174 10.696 1.745 1.00 0.00 C ATOM 318 CE LYS A 25 -9.194 9.681 2.877 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.629 10.242 4.135 1.00 0.00 N ATOM 0 H LYS A 25 -8.798 11.204 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.159 8.931 -2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.766 8.630 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.300 10.279 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.843 10.737 -0.294 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.076 9.195 0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.221 11.226 1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.953 11.441 1.909 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.219 9.354 3.053 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.624 8.799 2.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.661 9.519 4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.643 10.531 3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.188 11.068 4.429 1.00 0.00 H new ATOM 333 N SER A 26 -10.401 8.330 -1.842 1.00 0.00 N ATOM 334 CA SER A 26 -11.417 7.304 -2.048 1.00 0.00 C ATOM 335 C SER A 26 -11.130 6.500 -3.312 1.00 0.00 C ATOM 336 O SER A 26 -11.217 5.272 -3.311 1.00 0.00 O ATOM 337 CB SER A 26 -12.805 7.942 -2.141 1.00 0.00 C ATOM 338 OG SER A 26 -13.345 8.177 -0.852 1.00 0.00 O ATOM 0 H SER A 26 -10.773 9.257 -1.634 1.00 0.00 H new ATOM 0 HA SER A 26 -11.392 6.627 -1.194 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.741 8.882 -2.689 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.472 7.290 -2.705 1.00 0.00 H new ATOM 0 HG SER A 26 -14.231 8.587 -0.938 1.00 0.00 H new ATOM 344 N GLN A 27 -10.786 7.202 -4.387 1.00 0.00 N ATOM 345 CA GLN A 27 -10.486 6.553 -5.658 1.00 0.00 C ATOM 346 C GLN A 27 -9.379 5.517 -5.492 1.00 0.00 C ATOM 347 O GLN A 27 -9.518 4.371 -5.921 1.00 0.00 O ATOM 348 CB GLN A 27 -10.074 7.594 -6.701 1.00 0.00 C ATOM 349 CG GLN A 27 -11.231 8.445 -7.200 1.00 0.00 C ATOM 350 CD GLN A 27 -12.331 7.619 -7.836 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.081 6.821 -8.739 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.559 7.806 -7.366 1.00 0.00 N ATOM 0 H GLN A 27 -10.708 8.219 -4.403 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.387 6.044 -5.999 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.313 8.246 -6.271 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.616 7.085 -7.549 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.644 9.014 -6.367 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.859 9.168 -7.926 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.721 8.478 -6.616 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.340 7.277 -7.755 1.00 0.00 H new ATOM 361 N LEU A 28 -8.280 5.927 -4.869 1.00 0.00 N ATOM 362 CA LEU A 28 -7.148 5.035 -4.647 1.00 0.00 C ATOM 363 C LEU A 28 -7.560 3.832 -3.804 1.00 0.00 C ATOM 364 O LEU A 28 -7.427 2.686 -4.234 1.00 0.00 O ATOM 365 CB LEU A 28 -6.007 5.787 -3.959 1.00 0.00 C ATOM 366 CG LEU A 28 -4.767 4.959 -3.619 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.059 4.511 -4.889 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.821 5.756 -2.732 1.00 0.00 C ATOM 0 H LEU A 28 -8.149 6.872 -4.508 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.805 4.676 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.703 6.613 -4.602 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.391 6.225 -3.038 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.085 4.071 -3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.179 3.923 -4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.737 3.903 -5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.753 5.386 -5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.944 5.152 -2.500 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.510 6.662 -3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.331 6.026 -1.807 1.00 0.00 H new ATOM 380 N ILE A 29 -8.063 4.101 -2.604 1.00 0.00 N ATOM 381 CA ILE A 29 -8.498 3.041 -1.703 1.00 0.00 C ATOM 382 C ILE A 29 -9.213 1.931 -2.465 1.00 0.00 C ATOM 383 O ILE A 29 -8.841 0.761 -2.375 1.00 0.00 O ATOM 384 CB ILE A 29 -9.435 3.583 -0.608 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.706 4.617 0.252 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.957 2.443 0.254 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.636 5.489 1.067 1.00 0.00 C ATOM 0 H ILE A 29 -8.179 5.044 -2.233 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.601 2.637 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.285 4.070 -1.086 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.022 4.100 0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.099 5.252 -0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.618 2.842 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.509 1.739 -0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.119 1.930 0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.050 6.198 1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.303 6.033 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.225 4.864 1.738 1.00 0.00 H new ATOM 399 N VAL A 30 -10.242 2.306 -3.219 1.00 0.00 N ATOM 400 CA VAL A 30 -11.009 1.343 -4.000 1.00 0.00 C ATOM 401 C VAL A 30 -10.141 0.687 -5.068 1.00 0.00 C ATOM 402 O VAL A 30 -10.190 -0.528 -5.264 1.00 0.00 O ATOM 403 CB VAL A 30 -12.222 2.007 -4.676 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.961 1.006 -5.552 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.154 2.603 -3.632 1.00 0.00 C ATOM 0 H VAL A 30 -10.563 3.270 -3.305 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.363 0.582 -3.305 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.862 2.815 -5.313 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.815 1.494 -6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.288 0.631 -6.323 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.310 0.174 -4.940 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.006 3.068 -4.128 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.507 1.815 -2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.618 3.354 -3.052 1.00 0.00 H new ATOM 415 N HIS A 31 -9.346 1.499 -5.758 1.00 0.00 N ATOM 416 CA HIS A 31 -8.465 0.998 -6.807 1.00 0.00 C ATOM 417 C HIS A 31 -7.612 -0.158 -6.294 1.00 0.00 C ATOM 418 O HIS A 31 -7.531 -1.210 -6.927 1.00 0.00 O ATOM 419 CB HIS A 31 -7.566 2.120 -7.326 1.00 0.00 C ATOM 420 CG HIS A 31 -6.306 1.628 -7.970 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.159 1.499 -9.335 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.130 1.234 -7.427 1.00 0.00 C ATOM 423 CE1 HIS A 31 -4.948 1.045 -9.604 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.303 0.877 -8.464 1.00 0.00 N ATOM 0 H HIS A 31 -9.294 2.507 -5.609 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.086 0.633 -7.625 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.124 2.717 -8.047 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.307 2.780 -6.498 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.887 1.206 -6.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.553 0.845 -10.589 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.346 0.537 -8.369 1.00 0.00 H new ATOM 432 N GLN A 32 -6.978 0.046 -5.144 1.00 0.00 N ATOM 433 CA GLN A 32 -6.129 -0.979 -4.547 1.00 0.00 C ATOM 434 C GLN A 32 -6.813 -2.342 -4.587 1.00 0.00 C ATOM 435 O GLN A 32 -6.160 -3.370 -4.768 1.00 0.00 O ATOM 436 CB GLN A 32 -5.786 -0.610 -3.103 1.00 0.00 C ATOM 437 CG GLN A 32 -4.914 0.630 -2.983 1.00 0.00 C ATOM 438 CD GLN A 32 -3.547 0.446 -3.613 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.123 -0.678 -3.884 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.850 1.551 -3.848 1.00 0.00 N ATOM 0 H GLN A 32 -7.036 0.911 -4.607 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.208 -1.037 -5.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.710 -0.449 -2.548 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.275 -1.450 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.418 1.471 -3.458 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.793 0.884 -1.930 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.241 2.462 -3.607 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.923 1.489 -4.270 1.00 0.00 H new ATOM 449 N ARG A 33 -8.131 -2.343 -4.416 1.00 0.00 N ATOM 450 CA ARG A 33 -8.903 -3.580 -4.431 1.00 0.00 C ATOM 451 C ARG A 33 -8.461 -4.482 -5.579 1.00 0.00 C ATOM 452 O ARG A 33 -8.242 -5.679 -5.392 1.00 0.00 O ATOM 453 CB ARG A 33 -10.396 -3.272 -4.555 1.00 0.00 C ATOM 454 CG ARG A 33 -10.959 -2.500 -3.373 1.00 0.00 C ATOM 455 CD ARG A 33 -11.471 -3.436 -2.289 1.00 0.00 C ATOM 456 NE ARG A 33 -10.406 -3.863 -1.386 1.00 0.00 N ATOM 457 CZ ARG A 33 -10.484 -4.943 -0.617 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.571 -5.701 -0.640 1.00 0.00 N ATOM 459 NH2 ARG A 33 -9.472 -5.267 0.179 1.00 0.00 N ATOM 0 H ARG A 33 -8.687 -1.501 -4.265 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.724 -4.103 -3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.566 -2.699 -5.466 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.944 -4.208 -4.661 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.187 -1.851 -2.960 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.770 -1.855 -3.711 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.252 -2.935 -1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.927 -4.312 -2.752 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.556 -3.301 -1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.351 -5.456 -1.250 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.627 -6.530 -0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.634 -4.686 0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.533 -6.097 0.769 1.00 0.00 H new