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 40:sc= -0.263 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.23 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 141:sc= 0.0966 (180deg=-1.71) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.48 K(o=-1.9,f=-4.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.0544 K(o=-1.9,f=-4.6) 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= -0.0884 K(o=-0.088,f=-1.4!) 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) USER MOD Single : A 25 ASN : amide:sc= -0.453 K(o=-0.45,f=-6.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.224 -5.372 -2.124 1.00 0.00 N ATOM 146 CA TYR A 13 -10.521 -4.206 -1.602 1.00 0.00 C ATOM 147 C TYR A 13 -9.897 -3.395 -2.733 1.00 0.00 C ATOM 148 O TYR A 13 -9.145 -3.925 -3.552 1.00 0.00 O ATOM 149 CB TYR A 13 -9.439 -4.638 -0.612 1.00 0.00 C ATOM 150 CG TYR A 13 -9.890 -5.718 0.346 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.579 -5.398 1.509 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.627 -7.057 0.087 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.992 -6.382 2.387 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.038 -8.047 0.959 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.720 -7.704 2.107 1.00 0.00 C ATOM 156 OH TYR A 13 -11.130 -8.688 2.979 1.00 0.00 O ATOM 0 HA TYR A 13 -11.246 -3.577 -1.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.572 -4.996 -1.168 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.114 -3.769 -0.040 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.795 -4.363 1.731 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.092 -7.329 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.525 -6.117 3.288 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.826 -9.084 0.742 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.860 -9.564 2.633 1.00 0.00 H new ATOM 166 N LYS A 14 -10.213 -2.105 -2.773 1.00 0.00 N ATOM 167 CA LYS A 14 -9.684 -1.218 -3.801 1.00 0.00 C ATOM 168 C LYS A 14 -9.065 0.029 -3.178 1.00 0.00 C ATOM 169 O LYS A 14 -9.547 0.532 -2.162 1.00 0.00 O ATOM 170 CB LYS A 14 -10.791 -0.817 -4.778 1.00 0.00 C ATOM 171 CG LYS A 14 -10.378 0.273 -5.752 1.00 0.00 C ATOM 172 CD LYS A 14 -11.575 1.081 -6.225 1.00 0.00 C ATOM 173 CE LYS A 14 -11.365 1.616 -7.633 1.00 0.00 C ATOM 174 NZ LYS A 14 -11.770 0.626 -8.669 1.00 0.00 N ATOM 0 H LYS A 14 -10.834 -1.650 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.907 -1.756 -4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.103 -1.697 -5.341 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.658 -0.477 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.657 0.936 -5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.878 -0.175 -6.611 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.469 0.457 -6.201 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.748 1.912 -5.541 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.940 2.533 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.315 1.876 -7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.611 1.029 -9.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.204 -0.240 -8.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.778 0.397 -8.555 1.00 0.00 H new ATOM 188 N CYS A 15 -7.997 0.525 -3.793 1.00 0.00 N ATOM 189 CA CYS A 15 -7.312 1.714 -3.299 1.00 0.00 C ATOM 190 C CYS A 15 -8.060 2.980 -3.707 1.00 0.00 C ATOM 191 O CYS A 15 -8.282 3.228 -4.892 1.00 0.00 O ATOM 192 CB CYS A 15 -5.879 1.761 -3.832 1.00 0.00 C ATOM 193 SG CYS A 15 -4.759 2.820 -2.860 1.00 0.00 S ATOM 0 H CYS A 15 -7.587 0.122 -4.635 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.286 1.663 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.477 0.748 -3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.897 2.118 -4.862 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.010 2.670 -1.593 1.00 0.00 H new ATOM 198 N ASN A 16 -8.446 3.778 -2.717 1.00 0.00 N ATOM 199 CA ASN A 16 -9.169 5.019 -2.972 1.00 0.00 C ATOM 200 C ASN A 16 -8.208 6.136 -3.367 1.00 0.00 C ATOM 201 O ASN A 16 -8.620 7.279 -3.568 1.00 0.00 O ATOM 202 CB ASN A 16 -9.967 5.432 -1.734 1.00 0.00 C ATOM 203 CG ASN A 16 -11.098 6.386 -2.067 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.673 6.329 -3.154 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.422 7.270 -1.130 1.00 0.00 N ATOM 0 H ASN A 16 -8.270 3.588 -1.730 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.858 4.846 -3.799 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.375 4.542 -1.255 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.298 5.903 -1.014 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.175 7.938 -1.297 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.918 7.281 -0.243 1.00 0.00 H new ATOM 212 N GLU A 17 -6.928 5.797 -3.478 1.00 0.00 N ATOM 213 CA GLU A 17 -5.909 6.773 -3.850 1.00 0.00 C ATOM 214 C GLU A 17 -5.612 6.706 -5.345 1.00 0.00 C ATOM 215 O GLU A 17 -5.587 7.728 -6.031 1.00 0.00 O ATOM 216 CB GLU A 17 -4.626 6.532 -3.052 1.00 0.00 C ATOM 217 CG GLU A 17 -4.724 6.962 -1.598 1.00 0.00 C ATOM 218 CD GLU A 17 -4.528 8.454 -1.416 1.00 0.00 C ATOM 219 OE1 GLU A 17 -5.235 9.232 -2.090 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.667 8.845 -0.599 1.00 0.00 O ATOM 0 H GLU A 17 -6.571 4.855 -3.316 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.291 7.767 -3.618 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.377 5.472 -3.093 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.806 7.071 -3.527 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.699 6.677 -1.204 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.975 6.427 -1.014 1.00 0.00 H new ATOM 227 N CYS A 18 -5.386 5.495 -5.843 1.00 0.00 N ATOM 228 CA CYS A 18 -5.089 5.292 -7.256 1.00 0.00 C ATOM 229 C CYS A 18 -6.211 4.518 -7.943 1.00 0.00 C ATOM 230 O CYS A 18 -6.596 4.831 -9.068 1.00 0.00 O ATOM 231 CB CYS A 18 -3.765 4.543 -7.418 1.00 0.00 C ATOM 232 SG CYS A 18 -3.696 2.954 -6.529 1.00 0.00 S ATOM 0 H CYS A 18 -5.403 4.639 -5.289 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.005 6.271 -7.728 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.590 4.362 -8.478 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.954 5.180 -7.065 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.034 3.137 -5.287 1.00 0.00 H new ATOM 237 N GLY A 19 -6.731 3.506 -7.255 1.00 0.00 N ATOM 238 CA GLY A 19 -7.803 2.703 -7.814 1.00 0.00 C ATOM 239 C GLY A 19 -7.347 1.308 -8.189 1.00 0.00 C ATOM 240 O GLY A 19 -7.701 0.795 -9.252 1.00 0.00 O ATOM 0 H GLY A 19 -6.429 3.228 -6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.616 2.634 -7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.203 3.201 -8.697 1.00 0.00 H new ATOM 244 N LYS A 20 -6.558 0.690 -7.317 1.00 0.00 N ATOM 245 CA LYS A 20 -6.052 -0.656 -7.562 1.00 0.00 C ATOM 246 C LYS A 20 -6.710 -1.663 -6.625 1.00 0.00 C ATOM 247 O LYS A 20 -6.683 -1.501 -5.405 1.00 0.00 O ATOM 248 CB LYS A 20 -4.533 -0.692 -7.382 1.00 0.00 C ATOM 249 CG LYS A 20 -3.762 -0.398 -8.657 1.00 0.00 C ATOM 250 CD LYS A 20 -2.378 0.155 -8.357 1.00 0.00 C ATOM 251 CE LYS A 20 -1.860 1.010 -9.503 1.00 0.00 C ATOM 252 NZ LYS A 20 -2.727 2.195 -9.747 1.00 0.00 N ATOM 0 H LYS A 20 -6.255 1.100 -6.434 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.297 -0.928 -8.589 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.249 0.034 -6.620 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.243 -1.675 -7.010 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.670 -1.310 -9.246 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.318 0.318 -9.262 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.413 0.750 -7.444 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.687 -0.668 -8.175 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.846 1.342 -9.279 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.805 0.407 -10.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.134 3.018 -9.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.367 1.999 -10.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.287 2.397 -8.894 1.00 0.00 H new ATOM 266 N VAL A 21 -7.299 -2.705 -7.203 1.00 0.00 N ATOM 267 CA VAL A 21 -7.961 -3.741 -6.419 1.00 0.00 C ATOM 268 C VAL A 21 -7.010 -4.893 -6.115 1.00 0.00 C ATOM 269 O VAL A 21 -6.224 -5.305 -6.968 1.00 0.00 O ATOM 270 CB VAL A 21 -9.200 -4.292 -7.150 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.975 -5.241 -6.247 1.00 0.00 C ATOM 272 CG2 VAL A 21 -10.088 -3.153 -7.626 1.00 0.00 C ATOM 0 H VAL A 21 -7.331 -2.854 -8.212 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.276 -3.278 -5.484 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.866 -4.851 -8.024 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.847 -5.620 -6.780 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.334 -6.075 -5.960 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.300 -4.709 -5.353 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.958 -3.561 -8.140 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.416 -2.564 -6.769 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.527 -2.516 -8.311 1.00 0.00 H new ATOM 282 N PHE A 22 -7.086 -5.409 -4.892 1.00 0.00 N ATOM 283 CA PHE A 22 -6.231 -6.514 -4.474 1.00 0.00 C ATOM 284 C PHE A 22 -7.061 -7.648 -3.878 1.00 0.00 C ATOM 285 O PHE A 22 -7.676 -7.495 -2.823 1.00 0.00 O ATOM 286 CB PHE A 22 -5.200 -6.031 -3.453 1.00 0.00 C ATOM 287 CG PHE A 22 -4.418 -4.833 -3.912 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.979 -3.567 -3.874 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.122 -4.973 -4.382 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.262 -2.463 -4.296 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.400 -3.873 -4.805 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.971 -2.616 -4.761 1.00 0.00 C ATOM 0 H PHE A 22 -7.731 -5.080 -4.174 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.711 -6.891 -5.354 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.710 -5.787 -2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.508 -6.844 -3.234 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.988 -3.441 -3.510 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.671 -5.953 -4.418 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.711 -1.482 -4.262 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.391 -3.996 -5.169 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.409 -1.755 -5.090 1.00 0.00 H new ATOM 302 N THR A 23 -7.073 -8.787 -4.563 1.00 0.00 N ATOM 303 CA THR A 23 -7.827 -9.947 -4.104 1.00 0.00 C ATOM 304 C THR A 23 -7.781 -10.066 -2.585 1.00 0.00 C ATOM 305 O THR A 23 -8.764 -10.457 -1.955 1.00 0.00 O ATOM 306 CB THR A 23 -7.290 -11.249 -4.727 1.00 0.00 C ATOM 307 OG1 THR A 23 -5.910 -11.422 -4.386 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.445 -11.230 -6.240 1.00 0.00 C ATOM 0 H THR A 23 -6.569 -8.931 -5.438 1.00 0.00 H new ATOM 0 HA THR A 23 -8.859 -9.800 -4.423 1.00 0.00 H new ATOM 0 HB THR A 23 -7.870 -12.082 -4.329 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.576 -12.253 -4.784 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.059 -12.160 -6.657 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.499 -11.128 -6.496 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.888 -10.389 -6.652 1.00 0.00 H new ATOM 316 N GLN A 24 -6.636 -9.726 -2.004 1.00 0.00 N ATOM 317 CA GLN A 24 -6.463 -9.796 -0.558 1.00 0.00 C ATOM 318 C GLN A 24 -6.203 -8.412 0.027 1.00 0.00 C ATOM 319 O GLN A 24 -5.436 -7.627 -0.530 1.00 0.00 O ATOM 320 CB GLN A 24 -5.310 -10.737 -0.205 1.00 0.00 C ATOM 321 CG GLN A 24 -5.545 -12.176 -0.636 1.00 0.00 C ATOM 322 CD GLN A 24 -4.355 -13.072 -0.353 1.00 0.00 C ATOM 323 OE1 GLN A 24 -4.093 -13.433 0.794 1.00 0.00 O ATOM 324 NE2 GLN A 24 -3.626 -13.435 -1.402 1.00 0.00 N ATOM 0 H GLN A 24 -5.814 -9.399 -2.512 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.385 -10.186 -0.126 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.397 -10.371 -0.674 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.148 -10.711 0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.421 -12.568 -0.119 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.767 -12.200 -1.703 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.880 -13.112 -2.336 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.812 -14.037 -1.274 1.00 0.00 H new ATOM 333 N ASN A 25 -6.846 -8.119 1.152 1.00 0.00 N ATOM 334 CA ASN A 25 -6.684 -6.829 1.812 1.00 0.00 C ATOM 335 C ASN A 25 -5.217 -6.564 2.137 1.00 0.00 C ATOM 336 O ASN A 25 -4.696 -5.482 1.867 1.00 0.00 O ATOM 337 CB ASN A 25 -7.519 -6.779 3.093 1.00 0.00 C ATOM 338 CG ASN A 25 -7.022 -7.752 4.145 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.610 -8.869 3.829 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.059 -7.332 5.404 1.00 0.00 N ATOM 0 H ASN A 25 -7.485 -8.758 1.626 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.032 -6.054 1.129 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.497 -5.767 3.498 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.558 -7.005 2.855 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.738 -7.943 6.155 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.408 -6.398 5.620 1.00 0.00 H new ATOM 347 N SER A 26 -4.556 -7.560 2.719 1.00 0.00 N ATOM 348 CA SER A 26 -3.150 -7.434 3.084 1.00 0.00 C ATOM 349 C SER A 26 -2.353 -6.781 1.958 1.00 0.00 C ATOM 350 O SER A 26 -1.554 -5.874 2.194 1.00 0.00 O ATOM 351 CB SER A 26 -2.561 -8.808 3.410 1.00 0.00 C ATOM 352 OG SER A 26 -3.250 -9.414 4.490 1.00 0.00 O ATOM 0 H SER A 26 -4.972 -8.463 2.948 1.00 0.00 H new ATOM 0 HA SER A 26 -3.085 -6.799 3.968 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.619 -9.450 2.531 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.505 -8.705 3.660 1.00 0.00 H new ATOM 0 HG SER A 26 -2.856 -10.291 4.678 1.00 0.00 H new ATOM 358 N HIS A 27 -2.577 -7.249 0.735 1.00 0.00 N ATOM 359 CA HIS A 27 -1.881 -6.711 -0.429 1.00 0.00 C ATOM 360 C HIS A 27 -2.121 -5.210 -0.560 1.00 0.00 C ATOM 361 O HIS A 27 -1.195 -4.443 -0.825 1.00 0.00 O ATOM 362 CB HIS A 27 -2.339 -7.426 -1.700 1.00 0.00 C ATOM 363 CG HIS A 27 -1.543 -8.655 -2.017 1.00 0.00 C ATOM 364 ND1 HIS A 27 -0.691 -8.741 -3.097 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.473 -9.851 -1.387 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.131 -9.938 -3.119 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.589 -10.630 -2.092 1.00 0.00 N ATOM 0 H HIS A 27 -3.235 -7.999 0.524 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.813 -6.879 -0.292 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.389 -7.700 -1.594 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.273 -6.734 -2.540 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.012 -10.139 -0.496 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.580 -10.290 -3.852 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.328 -11.588 -1.860 1.00 0.00 H new ATOM 375 N LEU A 28 -3.370 -4.798 -0.373 1.00 0.00 N ATOM 376 CA LEU A 28 -3.733 -3.389 -0.471 1.00 0.00 C ATOM 377 C LEU A 28 -3.044 -2.572 0.617 1.00 0.00 C ATOM 378 O LEU A 28 -2.317 -1.622 0.327 1.00 0.00 O ATOM 379 CB LEU A 28 -5.250 -3.224 -0.365 1.00 0.00 C ATOM 380 CG LEU A 28 -5.755 -1.803 -0.107 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.374 -0.885 -1.258 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.262 -1.802 0.103 1.00 0.00 C ATOM 0 H LEU A 28 -4.148 -5.420 -0.153 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.401 -3.021 -1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.700 -3.586 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.610 -3.867 0.438 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.282 -1.429 0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.741 0.122 -1.058 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.289 -0.862 -1.361 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.818 -1.256 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.603 -0.783 0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.754 -2.196 -0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.510 -2.427 0.961 1.00 0.00 H new ATOM 394 N ALA A 29 -3.275 -2.950 1.869 1.00 0.00 N ATOM 395 CA ALA A 29 -2.673 -2.255 3.001 1.00 0.00 C ATOM 396 C ALA A 29 -1.192 -1.988 2.755 1.00 0.00 C ATOM 397 O ALA A 29 -0.714 -0.869 2.944 1.00 0.00 O ATOM 398 CB ALA A 29 -2.861 -3.062 4.277 1.00 0.00 C ATOM 0 H ALA A 29 -3.875 -3.734 2.126 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.175 -1.294 3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.407 -2.531 5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.925 -3.197 4.468 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.386 -4.036 4.165 1.00 0.00 H new ATOM 404 N ARG A 30 -0.470 -3.022 2.335 1.00 0.00 N ATOM 405 CA ARG A 30 0.957 -2.898 2.066 1.00 0.00 C ATOM 406 C ARG A 30 1.206 -2.025 0.840 1.00 0.00 C ATOM 407 O ARG A 30 2.227 -1.342 0.747 1.00 0.00 O ATOM 408 CB ARG A 30 1.580 -4.280 1.856 1.00 0.00 C ATOM 409 CG ARG A 30 1.085 -4.987 0.605 1.00 0.00 C ATOM 410 CD ARG A 30 2.000 -6.138 0.217 1.00 0.00 C ATOM 411 NE ARG A 30 3.200 -5.676 -0.474 1.00 0.00 N ATOM 412 CZ ARG A 30 3.925 -6.443 -1.281 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.573 -7.703 -1.496 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.004 -5.949 -1.874 1.00 0.00 N ATOM 0 H ARG A 30 -0.850 -3.955 2.174 1.00 0.00 H new ATOM 0 HA ARG A 30 1.424 -2.423 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.664 -4.176 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.364 -4.902 2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.076 -5.364 0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.026 -4.274 -0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.287 -6.690 1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.457 -6.832 -0.425 1.00 0.00 H new ATOM 0 HE ARG A 30 3.498 -4.711 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.744 -8.086 -1.041 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.131 -8.290 -2.116 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.277 -4.980 -1.710 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.560 -6.538 -2.493 1.00 0.00 H new ATOM 428 N HIS A 31 0.266 -2.051 -0.100 1.00 0.00 N ATOM 429 CA HIS A 31 0.383 -1.262 -1.321 1.00 0.00 C ATOM 430 C HIS A 31 0.285 0.230 -1.015 1.00 0.00 C ATOM 431 O HIS A 31 1.142 1.014 -1.422 1.00 0.00 O ATOM 432 CB HIS A 31 -0.705 -1.662 -2.318 1.00 0.00 C ATOM 433 CG HIS A 31 -1.142 -0.541 -3.210 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.477 -0.198 -4.369 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.185 0.316 -3.108 1.00 0.00 C ATOM 436 CE1 HIS A 31 -1.092 0.822 -4.940 1.00 0.00 C ATOM 437 NE2 HIS A 31 -2.131 1.153 -4.196 1.00 0.00 N ATOM 0 H HIS A 31 -0.585 -2.610 -0.039 1.00 0.00 H new ATOM 0 HA HIS A 31 1.360 -1.462 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.338 -2.483 -2.934 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.569 -2.037 -1.769 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.922 0.338 -2.319 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.795 1.304 -5.860 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.787 1.908 -4.396 1.00 0.00 H new ATOM 445 N ARG A 32 -0.765 0.614 -0.297 1.00 0.00 N ATOM 446 CA ARG A 32 -0.976 2.011 0.062 1.00 0.00 C ATOM 447 C ARG A 32 0.345 2.685 0.424 1.00 0.00 C ATOM 448 O ARG A 32 0.484 3.902 0.311 1.00 0.00 O ATOM 449 CB ARG A 32 -1.954 2.118 1.233 1.00 0.00 C ATOM 450 CG ARG A 32 -3.315 1.506 0.948 1.00 0.00 C ATOM 451 CD ARG A 32 -4.288 1.753 2.090 1.00 0.00 C ATOM 452 NE ARG A 32 -4.393 3.172 2.422 1.00 0.00 N ATOM 453 CZ ARG A 32 -3.567 3.795 3.256 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.581 3.128 3.839 1.00 0.00 N ATOM 455 NH2 ARG A 32 -3.727 5.088 3.507 1.00 0.00 N ATOM 0 H ARG A 32 -1.483 -0.023 0.048 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.400 2.522 -0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.520 1.627 2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.085 3.169 1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.719 1.927 0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.206 0.433 0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.272 1.371 1.817 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.963 1.198 2.970 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.141 3.714 1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.455 2.134 3.648 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.948 3.609 4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.484 5.604 3.060 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.093 5.566 4.147 1.00 0.00 H new ATOM 469 N GLY A 33 1.311 1.883 0.862 1.00 0.00 N ATOM 470 CA GLY A 33 2.607 2.419 1.235 1.00 0.00 C ATOM 471 C GLY A 33 3.258 3.198 0.110 1.00 0.00 C ATOM 472 O GLY A 33 3.808 4.278 0.330 1.00 0.00 O ATOM 0 H GLY A 33 1.219 0.872 0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.492 3.068 2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.263 1.601 1.533 1.00 0.00 H new ATOM 476 N ILE A 34 3.199 2.649 -1.099 1.00 0.00 N ATOM 477 CA ILE A 34 3.788 3.300 -2.262 1.00 0.00 C ATOM 478 C ILE A 34 3.344 4.755 -2.363 1.00 0.00 C ATOM 479 O ILE A 34 3.974 5.563 -3.046 1.00 0.00 O ATOM 480 CB ILE A 34 3.414 2.570 -3.566 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.922 2.737 -3.859 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.779 1.096 -3.470 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.593 2.742 -5.335 1.00 0.00 C ATOM 0 H ILE A 34 2.749 1.755 -1.298 1.00 0.00 H new ATOM 0 HA ILE A 34 4.869 3.261 -2.130 1.00 0.00 H new ATOM 0 HB ILE A 34 3.978 3.011 -4.388 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.372 1.929 -3.375 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.575 3.670 -3.414 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.509 0.593 -4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.851 0.997 -3.302 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.238 0.641 -2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.518 2.864 -5.468 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.115 3.566 -5.821 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.909 1.799 -5.781 1.00 0.00 H new ATOM 495 N HIS A 35 2.254 5.084 -1.676 1.00 0.00 N ATOM 496 CA HIS A 35 1.726 6.443 -1.685 1.00 0.00 C ATOM 497 C HIS A 35 2.445 7.313 -0.658 1.00 0.00 C ATOM 498 O HIS A 35 3.082 8.308 -1.007 1.00 0.00 O ATOM 499 CB HIS A 35 0.224 6.432 -1.398 1.00 0.00 C ATOM 500 CG HIS A 35 -0.582 5.745 -2.457 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.445 6.016 -3.802 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.539 4.792 -2.363 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.283 5.261 -4.489 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.958 4.508 -3.639 1.00 0.00 N ATOM 0 H HIS A 35 1.720 4.428 -1.106 1.00 0.00 H new ATOM 0 HA HIS A 35 1.896 6.865 -2.676 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.049 5.939 -0.442 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.126 7.459 -1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.905 4.339 -1.453 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.397 5.259 -5.563 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.674 3.826 -3.890 1.00 0.00 H new