USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 100:sc= -0.869 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.457 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.57 K(o=-6.9,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3! C(o=-6.9!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.594 K(o=0.59,f=-8.2!) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0509) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.141 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.254 -4.642 -1.976 1.00 0.00 N ATOM 146 CA TYR A 13 -10.278 -3.683 -1.473 1.00 0.00 C ATOM 147 C TYR A 13 -9.742 -2.808 -2.602 1.00 0.00 C ATOM 148 O TYR A 13 -9.029 -3.283 -3.487 1.00 0.00 O ATOM 149 CB TYR A 13 -9.122 -4.412 -0.785 1.00 0.00 C ATOM 150 CG TYR A 13 -9.573 -5.487 0.179 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.137 -5.156 1.405 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.433 -6.833 -0.137 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.549 -6.135 2.288 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.844 -7.818 0.740 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.401 -7.464 1.951 1.00 0.00 C ATOM 156 OH TYR A 13 -10.810 -8.442 2.828 1.00 0.00 O ATOM 0 HA TYR A 13 -10.778 -3.042 -0.747 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.483 -4.862 -1.545 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.514 -3.685 -0.247 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.255 -4.116 1.672 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.996 -7.114 -1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.985 -5.861 3.237 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.730 -8.860 0.479 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.637 -9.324 2.438 1.00 0.00 H new ATOM 166 N LYS A 14 -10.089 -1.526 -2.565 1.00 0.00 N ATOM 167 CA LYS A 14 -9.642 -0.582 -3.582 1.00 0.00 C ATOM 168 C LYS A 14 -8.848 0.559 -2.955 1.00 0.00 C ATOM 169 O LYS A 14 -9.146 1.000 -1.845 1.00 0.00 O ATOM 170 CB LYS A 14 -10.843 -0.021 -4.348 1.00 0.00 C ATOM 171 CG LYS A 14 -10.461 0.967 -5.437 1.00 0.00 C ATOM 172 CD LYS A 14 -11.689 1.550 -6.116 1.00 0.00 C ATOM 173 CE LYS A 14 -11.311 2.612 -7.136 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.484 3.433 -7.545 1.00 0.00 N ATOM 0 H LYS A 14 -10.679 -1.117 -1.841 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.992 -1.115 -4.276 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.396 -0.847 -4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.516 0.469 -3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.865 1.772 -5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.836 0.469 -6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.246 0.753 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.349 1.984 -5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.543 3.261 -6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.879 2.133 -8.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.184 4.145 -8.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.207 2.818 -7.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.881 3.910 -6.711 1.00 0.00 H new ATOM 188 N CYS A 15 -7.836 1.033 -3.673 1.00 0.00 N ATOM 189 CA CYS A 15 -6.998 2.124 -3.188 1.00 0.00 C ATOM 190 C CYS A 15 -7.599 3.477 -3.557 1.00 0.00 C ATOM 191 O CYS A 15 -7.671 3.835 -4.732 1.00 0.00 O ATOM 192 CB CYS A 15 -5.586 2.006 -3.765 1.00 0.00 C ATOM 193 SG CYS A 15 -4.357 3.072 -2.946 1.00 0.00 S ATOM 0 H CYS A 15 -7.576 0.679 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.946 2.054 -2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.260 0.969 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.617 2.254 -4.826 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.668 2.368 -2.098 1.00 0.00 H new ATOM 198 N ASN A 16 -8.028 4.224 -2.545 1.00 0.00 N ATOM 199 CA ASN A 16 -8.623 5.537 -2.763 1.00 0.00 C ATOM 200 C ASN A 16 -7.587 6.522 -3.298 1.00 0.00 C ATOM 201 O ASN A 16 -7.934 7.587 -3.807 1.00 0.00 O ATOM 202 CB ASN A 16 -9.224 6.070 -1.461 1.00 0.00 C ATOM 203 CG ASN A 16 -8.501 5.549 -0.234 1.00 0.00 C ATOM 204 OD1 ASN A 16 -8.506 4.349 0.040 1.00 0.00 O ATOM 205 ND2 ASN A 16 -7.874 6.452 0.511 1.00 0.00 N ATOM 0 H ASN A 16 -7.975 3.942 -1.566 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.415 5.431 -3.505 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.187 7.159 -1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.275 5.787 -1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.370 6.161 1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.896 7.437 0.246 1.00 0.00 H new ATOM 212 N GLU A 17 -6.315 6.156 -3.180 1.00 0.00 N ATOM 213 CA GLU A 17 -5.229 7.007 -3.652 1.00 0.00 C ATOM 214 C GLU A 17 -5.067 6.894 -5.165 1.00 0.00 C ATOM 215 O GLU A 17 -5.014 7.900 -5.872 1.00 0.00 O ATOM 216 CB GLU A 17 -3.918 6.631 -2.958 1.00 0.00 C ATOM 217 CG GLU A 17 -3.971 6.761 -1.445 1.00 0.00 C ATOM 218 CD GLU A 17 -4.444 5.490 -0.767 1.00 0.00 C ATOM 219 OE1 GLU A 17 -5.657 5.199 -0.831 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.601 4.786 -0.172 1.00 0.00 O ATOM 0 H GLU A 17 -6.011 5.277 -2.762 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.478 8.039 -3.407 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.661 5.604 -3.217 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.119 7.266 -3.341 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.981 7.021 -1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.638 7.581 -1.178 1.00 0.00 H new ATOM 227 N CYS A 18 -4.988 5.661 -5.655 1.00 0.00 N ATOM 228 CA CYS A 18 -4.831 5.414 -7.083 1.00 0.00 C ATOM 229 C CYS A 18 -6.087 4.770 -7.665 1.00 0.00 C ATOM 230 O CYS A 18 -6.551 5.149 -8.739 1.00 0.00 O ATOM 231 CB CYS A 18 -3.620 4.515 -7.336 1.00 0.00 C ATOM 232 SG CYS A 18 -3.672 2.927 -6.444 1.00 0.00 S ATOM 0 H CYS A 18 -5.030 4.817 -5.083 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.673 6.373 -7.577 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.546 4.316 -8.405 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.716 5.052 -7.048 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.908 3.144 -5.184 1.00 0.00 H new ATOM 237 N GLY A 19 -6.631 3.792 -6.946 1.00 0.00 N ATOM 238 CA GLY A 19 -7.828 3.112 -7.406 1.00 0.00 C ATOM 239 C GLY A 19 -7.565 1.665 -7.775 1.00 0.00 C ATOM 240 O GLY A 19 -8.379 1.030 -8.447 1.00 0.00 O ATOM 0 H GLY A 19 -6.264 3.459 -6.054 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.588 3.153 -6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.231 3.637 -8.272 1.00 0.00 H new ATOM 244 N LYS A 20 -6.425 1.142 -7.337 1.00 0.00 N ATOM 245 CA LYS A 20 -6.056 -0.239 -7.625 1.00 0.00 C ATOM 246 C LYS A 20 -6.765 -1.201 -6.676 1.00 0.00 C ATOM 247 O LYS A 20 -6.901 -0.926 -5.484 1.00 0.00 O ATOM 248 CB LYS A 20 -4.541 -0.419 -7.511 1.00 0.00 C ATOM 249 CG LYS A 20 -3.984 -1.491 -8.431 1.00 0.00 C ATOM 250 CD LYS A 20 -2.573 -1.889 -8.034 1.00 0.00 C ATOM 251 CE LYS A 20 -2.059 -3.042 -8.883 1.00 0.00 C ATOM 252 NZ LYS A 20 -2.723 -4.328 -8.532 1.00 0.00 N ATOM 0 H LYS A 20 -5.740 1.654 -6.781 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.367 -0.466 -8.645 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.053 0.530 -7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.290 -0.671 -6.481 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.631 -2.367 -8.404 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.985 -1.126 -9.458 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.908 -1.032 -8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.557 -2.175 -6.982 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.229 -2.821 -9.937 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.982 -3.141 -8.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.264 -5.107 -9.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.641 -4.493 -7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.728 -4.283 -8.796 1.00 0.00 H new ATOM 266 N VAL A 21 -7.214 -2.331 -7.213 1.00 0.00 N ATOM 267 CA VAL A 21 -7.906 -3.335 -6.414 1.00 0.00 C ATOM 268 C VAL A 21 -7.000 -4.526 -6.122 1.00 0.00 C ATOM 269 O VAL A 21 -6.154 -4.890 -6.938 1.00 0.00 O ATOM 270 CB VAL A 21 -9.181 -3.834 -7.120 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.963 -4.770 -6.212 1.00 0.00 C ATOM 272 CG2 VAL A 21 -10.042 -2.659 -7.558 1.00 0.00 C ATOM 0 H VAL A 21 -7.111 -2.574 -8.198 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.184 -2.855 -5.475 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.888 -4.391 -8.010 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.860 -5.112 -6.728 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.343 -5.629 -5.954 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.247 -4.241 -5.302 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.938 -3.030 -8.055 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.328 -2.072 -6.685 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.478 -2.032 -8.248 1.00 0.00 H new ATOM 282 N PHE A 22 -7.184 -5.130 -4.952 1.00 0.00 N ATOM 283 CA PHE A 22 -6.383 -6.280 -4.552 1.00 0.00 C ATOM 284 C PHE A 22 -7.269 -7.399 -4.012 1.00 0.00 C ATOM 285 O PHE A 22 -8.040 -7.198 -3.073 1.00 0.00 O ATOM 286 CB PHE A 22 -5.357 -5.871 -3.493 1.00 0.00 C ATOM 287 CG PHE A 22 -4.497 -4.711 -3.908 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.006 -3.423 -3.917 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.180 -4.910 -4.289 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.217 -2.354 -4.300 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.386 -3.846 -4.672 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.905 -2.566 -4.676 1.00 0.00 C ATOM 0 H PHE A 22 -7.881 -4.842 -4.265 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.858 -6.649 -5.433 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.880 -5.614 -2.572 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.718 -6.725 -3.269 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.031 -3.252 -3.622 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.769 -5.909 -4.287 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.626 -1.355 -4.305 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.361 -4.015 -4.968 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.286 -1.732 -4.973 1.00 0.00 H new ATOM 302 N THR A 23 -7.153 -8.579 -4.612 1.00 0.00 N ATOM 303 CA THR A 23 -7.944 -9.730 -4.194 1.00 0.00 C ATOM 304 C THR A 23 -7.937 -9.881 -2.677 1.00 0.00 C ATOM 305 O THR A 23 -8.906 -10.357 -2.087 1.00 0.00 O ATOM 306 CB THR A 23 -7.422 -11.032 -4.831 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.027 -11.189 -4.550 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.644 -11.026 -6.336 1.00 0.00 C ATOM 0 H THR A 23 -6.519 -8.763 -5.389 1.00 0.00 H new ATOM 0 HA THR A 23 -8.964 -9.552 -4.534 1.00 0.00 H new ATOM 0 HB THR A 23 -7.975 -11.868 -4.402 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.703 -12.020 -4.957 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.267 -11.955 -6.763 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.710 -10.936 -6.546 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.114 -10.182 -6.779 1.00 0.00 H new ATOM 316 N GLN A 24 -6.838 -9.471 -2.052 1.00 0.00 N ATOM 317 CA GLN A 24 -6.705 -9.561 -0.603 1.00 0.00 C ATOM 318 C GLN A 24 -6.410 -8.193 0.003 1.00 0.00 C ATOM 319 O GLN A 24 -5.837 -7.324 -0.652 1.00 0.00 O ATOM 320 CB GLN A 24 -5.595 -10.546 -0.231 1.00 0.00 C ATOM 321 CG GLN A 24 -5.829 -11.952 -0.758 1.00 0.00 C ATOM 322 CD GLN A 24 -6.749 -12.764 0.132 1.00 0.00 C ATOM 323 OE1 GLN A 24 -6.440 -13.017 1.297 1.00 0.00 O ATOM 324 NE2 GLN A 24 -7.887 -13.179 -0.413 1.00 0.00 N ATOM 0 H GLN A 24 -6.027 -9.073 -2.526 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.651 -9.921 -0.199 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.646 -10.175 -0.618 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.503 -10.584 0.854 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.256 -11.894 -1.759 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.872 -12.466 -0.849 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.103 -12.946 -1.382 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.545 -13.730 0.138 1.00 0.00 H new ATOM 333 N ASN A 25 -6.807 -8.009 1.258 1.00 0.00 N ATOM 334 CA ASN A 25 -6.586 -6.745 1.952 1.00 0.00 C ATOM 335 C ASN A 25 -5.098 -6.507 2.188 1.00 0.00 C ATOM 336 O ASN A 25 -4.565 -5.453 1.843 1.00 0.00 O ATOM 337 CB ASN A 25 -7.334 -6.735 3.287 1.00 0.00 C ATOM 338 CG ASN A 25 -6.820 -5.664 4.229 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.962 -4.470 3.966 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.219 -6.088 5.335 1.00 0.00 N ATOM 0 H ASN A 25 -7.283 -8.719 1.815 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.969 -5.942 1.323 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.396 -6.575 3.104 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.236 -7.711 3.763 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.853 -5.414 6.007 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.123 -7.088 5.512 1.00 0.00 H new ATOM 347 N SER A 26 -4.433 -7.495 2.779 1.00 0.00 N ATOM 348 CA SER A 26 -3.007 -7.392 3.064 1.00 0.00 C ATOM 349 C SER A 26 -2.255 -6.805 1.873 1.00 0.00 C ATOM 350 O SER A 26 -1.354 -5.982 2.037 1.00 0.00 O ATOM 351 CB SER A 26 -2.435 -8.767 3.415 1.00 0.00 C ATOM 352 OG SER A 26 -1.023 -8.720 3.521 1.00 0.00 O ATOM 0 H SER A 26 -4.859 -8.375 3.069 1.00 0.00 H new ATOM 0 HA SER A 26 -2.880 -6.725 3.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.862 -9.112 4.356 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.722 -9.489 2.651 1.00 0.00 H new ATOM 0 HG SER A 26 -0.682 -9.610 3.747 1.00 0.00 H new ATOM 358 N HIS A 27 -2.632 -7.235 0.673 1.00 0.00 N ATOM 359 CA HIS A 27 -1.995 -6.753 -0.547 1.00 0.00 C ATOM 360 C HIS A 27 -2.186 -5.247 -0.701 1.00 0.00 C ATOM 361 O HIS A 27 -1.253 -4.525 -1.054 1.00 0.00 O ATOM 362 CB HIS A 27 -2.565 -7.478 -1.766 1.00 0.00 C ATOM 363 CG HIS A 27 -2.145 -8.913 -1.860 1.00 0.00 C ATOM 364 ND1 HIS A 27 -2.005 -9.580 -3.059 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.832 -9.809 -0.895 1.00 0.00 C ATOM 366 CE1 HIS A 27 -1.626 -10.824 -2.827 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.513 -10.988 -1.521 1.00 0.00 N ATOM 0 H HIS A 27 -3.375 -7.916 0.520 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.927 -6.961 -0.476 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.653 -7.428 -1.732 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.250 -6.956 -2.669 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.833 -9.629 0.170 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.440 -11.578 -3.577 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.234 -11.851 -1.054 1.00 0.00 H new ATOM 375 N LEU A 28 -3.401 -4.780 -0.435 1.00 0.00 N ATOM 376 CA LEU A 28 -3.715 -3.359 -0.544 1.00 0.00 C ATOM 377 C LEU A 28 -3.045 -2.566 0.573 1.00 0.00 C ATOM 378 O LEU A 28 -2.280 -1.637 0.315 1.00 0.00 O ATOM 379 CB LEU A 28 -5.229 -3.147 -0.499 1.00 0.00 C ATOM 380 CG LEU A 28 -5.699 -1.712 -0.253 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.176 -0.786 -1.341 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.218 -1.653 -0.184 1.00 0.00 C ATOM 0 H LEU A 28 -4.185 -5.364 -0.142 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.332 -2.999 -1.499 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.652 -3.490 -1.443 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.642 -3.783 0.284 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.299 -1.377 0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.520 0.230 -1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.086 -0.806 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.547 -1.118 -2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.535 -0.625 -0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.639 -2.007 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.570 -2.285 0.631 1.00 0.00 H new ATOM 394 N ALA A 29 -3.337 -2.939 1.814 1.00 0.00 N ATOM 395 CA ALA A 29 -2.760 -2.265 2.971 1.00 0.00 C ATOM 396 C ALA A 29 -1.275 -1.990 2.761 1.00 0.00 C ATOM 397 O ALA A 29 -0.807 -0.869 2.962 1.00 0.00 O ATOM 398 CB ALA A 29 -2.972 -3.097 4.227 1.00 0.00 C ATOM 0 H ALA A 29 -3.970 -3.705 2.045 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.267 -1.308 3.093 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.536 -2.582 5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.040 -3.238 4.394 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.492 -4.068 4.105 1.00 0.00 H new ATOM 404 N ARG A 30 -0.538 -3.020 2.357 1.00 0.00 N ATOM 405 CA ARG A 30 0.895 -2.889 2.122 1.00 0.00 C ATOM 406 C ARG A 30 1.168 -2.009 0.905 1.00 0.00 C ATOM 407 O ARG A 30 2.157 -1.277 0.865 1.00 0.00 O ATOM 408 CB ARG A 30 1.528 -4.266 1.920 1.00 0.00 C ATOM 409 CG ARG A 30 1.182 -4.907 0.586 1.00 0.00 C ATOM 410 CD ARG A 30 1.970 -6.188 0.362 1.00 0.00 C ATOM 411 NE ARG A 30 3.339 -5.919 -0.070 1.00 0.00 N ATOM 412 CZ ARG A 30 4.316 -6.818 -0.018 1.00 0.00 C ATOM 413 NH1 ARG A 30 4.076 -8.037 0.445 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.536 -6.498 -0.429 1.00 0.00 N ATOM 0 H ARG A 30 -0.910 -3.954 2.186 1.00 0.00 H new ATOM 0 HA ARG A 30 1.340 -2.417 2.998 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.611 -4.173 1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.205 -4.926 2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.114 -5.125 0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.390 -4.205 -0.221 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.988 -6.769 1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.466 -6.797 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 30 3.557 -4.990 -0.431 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.139 -8.287 0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.828 -8.725 0.484 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.725 -5.561 -0.785 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.285 -7.189 -0.389 1.00 0.00 H new ATOM 428 N HIS A 31 0.284 -2.085 -0.085 1.00 0.00 N ATOM 429 CA HIS A 31 0.430 -1.296 -1.303 1.00 0.00 C ATOM 430 C HIS A 31 0.316 0.195 -1.000 1.00 0.00 C ATOM 431 O HIS A 31 1.176 0.985 -1.390 1.00 0.00 O ATOM 432 CB HIS A 31 -0.628 -1.702 -2.329 1.00 0.00 C ATOM 433 CG HIS A 31 -1.041 -0.586 -3.238 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.452 -0.357 -4.464 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.991 0.367 -3.095 1.00 0.00 C ATOM 436 CE1 HIS A 31 -1.021 0.689 -5.035 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.959 1.147 -4.225 1.00 0.00 N ATOM 0 H HIS A 31 -0.541 -2.685 -0.068 1.00 0.00 H new ATOM 0 HA HIS A 31 1.419 -1.491 -1.717 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.242 -2.525 -2.930 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.507 -2.076 -1.804 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.651 0.491 -2.250 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.763 1.100 -6.000 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.561 1.949 -4.409 1.00 0.00 H new ATOM 445 N ARG A 32 -0.751 0.573 -0.304 1.00 0.00 N ATOM 446 CA ARG A 32 -0.978 1.969 0.048 1.00 0.00 C ATOM 447 C ARG A 32 0.333 2.657 0.419 1.00 0.00 C ATOM 448 O ARG A 32 0.467 3.872 0.286 1.00 0.00 O ATOM 449 CB ARG A 32 -1.966 2.070 1.212 1.00 0.00 C ATOM 450 CG ARG A 32 -3.314 1.431 0.924 1.00 0.00 C ATOM 451 CD ARG A 32 -4.127 1.245 2.196 1.00 0.00 C ATOM 452 NE ARG A 32 -4.548 2.521 2.767 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.555 3.244 2.289 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.239 2.818 1.236 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.878 4.396 2.864 1.00 0.00 N ATOM 0 H ARG A 32 -1.472 -0.068 0.027 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.399 2.472 -0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.529 1.596 2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.117 3.121 1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.870 2.054 0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.164 0.465 0.442 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.006 0.637 1.979 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.534 0.698 2.929 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.041 2.877 3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.992 1.934 0.791 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.012 3.375 0.871 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.353 4.727 3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.651 4.950 2.496 1.00 0.00 H new ATOM 469 N GLY A 33 1.297 1.869 0.885 1.00 0.00 N ATOM 470 CA GLY A 33 2.584 2.419 1.268 1.00 0.00 C ATOM 471 C GLY A 33 3.239 3.199 0.145 1.00 0.00 C ATOM 472 O GLY A 33 3.762 4.292 0.362 1.00 0.00 O ATOM 0 H GLY A 33 1.210 0.860 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.454 3.071 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.244 1.609 1.577 1.00 0.00 H new ATOM 476 N ILE A 34 3.212 2.636 -1.059 1.00 0.00 N ATOM 477 CA ILE A 34 3.808 3.285 -2.219 1.00 0.00 C ATOM 478 C ILE A 34 3.385 4.748 -2.308 1.00 0.00 C ATOM 479 O ILE A 34 4.085 5.573 -2.896 1.00 0.00 O ATOM 480 CB ILE A 34 3.419 2.570 -3.526 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.927 2.753 -3.809 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.772 1.092 -3.447 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.588 2.767 -5.283 1.00 0.00 C ATOM 0 H ILE A 34 2.783 1.732 -1.256 1.00 0.00 H new ATOM 0 HA ILE A 34 4.889 3.228 -2.091 1.00 0.00 H new ATOM 0 HB ILE A 34 3.982 3.014 -4.347 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.373 1.949 -3.325 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.592 3.687 -3.359 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.491 0.600 -4.378 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.845 0.982 -3.288 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.234 0.633 -2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.513 2.900 -5.408 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.115 3.588 -5.770 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.891 1.823 -5.735 1.00 0.00 H new ATOM 495 N HIS A 35 2.236 5.063 -1.718 1.00 0.00 N ATOM 496 CA HIS A 35 1.720 6.427 -1.728 1.00 0.00 C ATOM 497 C HIS A 35 2.382 7.266 -0.639 1.00 0.00 C ATOM 498 O HIS A 35 3.039 8.268 -0.924 1.00 0.00 O ATOM 499 CB HIS A 35 0.204 6.423 -1.535 1.00 0.00 C ATOM 500 CG HIS A 35 -0.549 5.888 -2.714 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.622 6.548 -3.922 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.262 4.747 -2.866 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.350 5.837 -4.766 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.750 4.740 -4.149 1.00 0.00 N ATOM 0 H HIS A 35 1.645 4.392 -1.227 1.00 0.00 H new ATOM 0 HA HIS A 35 1.954 6.871 -2.696 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.040 5.826 -0.657 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.131 7.440 -1.332 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.418 3.984 -2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.579 6.107 -5.786 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.328 4.006 -4.559 1.00 0.00 H new