USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 177 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 11 CYS SG : rot -132:sc= 0.328 USER MOD Set 1.2: A 14 CYS SG : rot 153:sc= 1.12 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.17 X(o=0.7,f=0.42) USER MOD Set 1.4: A 32 CYS SG : rot 47:sc= 0.417 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 148:sc= -0.42 (180deg=-1.52!) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.946 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.33) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -7.302 1.108 -4.084 1.00 0.00 N ATOM 134 CA TYR A 10 -7.924 -0.137 -3.654 1.00 0.00 C ATOM 135 C TYR A 10 -7.237 -1.341 -4.290 1.00 0.00 C ATOM 136 O TYR A 10 -7.322 -1.546 -5.502 1.00 0.00 O ATOM 137 CB TYR A 10 -9.412 -0.137 -4.011 1.00 0.00 C ATOM 138 CG TYR A 10 -10.144 -1.381 -3.561 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.710 -1.458 -2.295 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.270 -2.479 -4.403 1.00 0.00 C ATOM 141 CE1 TYR A 10 -11.381 -2.594 -1.881 1.00 0.00 C ATOM 142 CE2 TYR A 10 -10.940 -3.617 -3.997 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.493 -3.670 -2.736 1.00 0.00 C ATOM 144 OH TYR A 10 -12.160 -4.802 -2.326 1.00 0.00 O ATOM 0 HA TYR A 10 -7.815 -0.212 -2.572 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.885 0.735 -3.560 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.518 -0.034 -5.091 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.625 -0.617 -1.623 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.837 -2.442 -5.392 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.815 -2.638 -0.893 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.030 -4.461 -4.665 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.150 -5.467 -3.046 1.00 0.00 H new ATOM 154 N CYS A 11 -6.562 -2.137 -3.468 1.00 0.00 N ATOM 155 CA CYS A 11 -5.868 -3.323 -3.956 1.00 0.00 C ATOM 156 C CYS A 11 -6.826 -4.507 -4.037 1.00 0.00 C ATOM 157 O CYS A 11 -6.981 -5.260 -3.077 1.00 0.00 O ATOM 158 CB CYS A 11 -4.687 -3.665 -3.043 1.00 0.00 C ATOM 159 SG CYS A 11 -3.540 -4.897 -3.742 1.00 0.00 S ATOM 0 H CYS A 11 -6.481 -1.983 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.489 -3.111 -4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.134 -2.752 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.071 -4.039 -2.094 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.284 -5.807 -2.850 1.00 0.00 H new ATOM 164 N SER A 12 -7.472 -4.660 -5.191 1.00 0.00 N ATOM 165 CA SER A 12 -8.424 -5.747 -5.404 1.00 0.00 C ATOM 166 C SER A 12 -7.832 -7.093 -4.998 1.00 0.00 C ATOM 167 O SER A 12 -8.504 -7.915 -4.375 1.00 0.00 O ATOM 168 CB SER A 12 -8.857 -5.792 -6.871 1.00 0.00 C ATOM 169 OG SER A 12 -10.211 -6.192 -6.993 1.00 0.00 O ATOM 0 H SER A 12 -7.353 -4.043 -5.995 1.00 0.00 H new ATOM 0 HA SER A 12 -9.294 -5.554 -4.776 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.723 -4.809 -7.323 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.219 -6.485 -7.420 1.00 0.00 H new ATOM 0 HG SER A 12 -10.462 -6.211 -7.940 1.00 0.00 H new ATOM 175 N THR A 13 -6.570 -7.311 -5.353 1.00 0.00 N ATOM 176 CA THR A 13 -5.889 -8.558 -5.023 1.00 0.00 C ATOM 177 C THR A 13 -5.879 -8.792 -3.514 1.00 0.00 C ATOM 178 O THR A 13 -5.864 -9.932 -3.054 1.00 0.00 O ATOM 179 CB THR A 13 -4.457 -8.538 -5.558 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.447 -8.309 -6.956 1.00 0.00 O ATOM 181 CG2 THR A 13 -3.702 -9.824 -5.298 1.00 0.00 C ATOM 0 H THR A 13 -5.999 -6.641 -5.868 1.00 0.00 H new ATOM 0 HA THR A 13 -6.434 -9.376 -5.494 1.00 0.00 H new ATOM 0 HB THR A 13 -3.960 -7.730 -5.022 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.522 -8.298 -7.279 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.693 -9.742 -5.703 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.648 -10.004 -4.224 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.220 -10.654 -5.779 1.00 0.00 H new ATOM 189 N CYS A 14 -5.880 -7.703 -2.753 1.00 0.00 N ATOM 190 CA CYS A 14 -5.866 -7.783 -1.301 1.00 0.00 C ATOM 191 C CYS A 14 -7.259 -7.554 -0.719 1.00 0.00 C ATOM 192 O CYS A 14 -7.537 -7.935 0.419 1.00 0.00 O ATOM 193 CB CYS A 14 -4.897 -6.746 -0.740 1.00 0.00 C ATOM 194 SG CYS A 14 -3.148 -7.248 -0.808 1.00 0.00 S ATOM 0 H CYS A 14 -5.890 -6.752 -3.122 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.541 -8.784 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.018 -5.815 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.164 -6.538 0.296 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.395 -6.190 -0.874 1.00 0.00 H new ATOM 199 N ASP A 15 -8.132 -6.927 -1.503 1.00 0.00 N ATOM 200 CA ASP A 15 -9.493 -6.643 -1.066 1.00 0.00 C ATOM 201 C ASP A 15 -9.497 -5.589 0.039 1.00 0.00 C ATOM 202 O ASP A 15 -10.114 -5.775 1.089 1.00 0.00 O ATOM 203 CB ASP A 15 -10.184 -7.920 -0.579 1.00 0.00 C ATOM 204 CG ASP A 15 -9.721 -9.159 -1.323 1.00 0.00 C ATOM 205 OD1 ASP A 15 -9.726 -9.137 -2.572 1.00 0.00 O ATOM 206 OD2 ASP A 15 -9.356 -10.150 -0.656 1.00 0.00 O ATOM 0 H ASP A 15 -7.919 -6.606 -2.447 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.046 -6.253 -1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.992 -8.048 0.486 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.262 -7.812 -0.698 1.00 0.00 H new ATOM 211 N ILE A 16 -8.804 -4.482 -0.208 1.00 0.00 N ATOM 212 CA ILE A 16 -8.724 -3.395 0.762 1.00 0.00 C ATOM 213 C ILE A 16 -8.561 -2.049 0.062 1.00 0.00 C ATOM 214 O ILE A 16 -8.216 -1.991 -1.118 1.00 0.00 O ATOM 215 CB ILE A 16 -7.551 -3.594 1.744 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.414 -5.069 2.129 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.747 -2.738 2.986 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.246 -5.348 3.049 1.00 0.00 C ATOM 0 H ILE A 16 -8.289 -4.314 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.659 -3.404 1.322 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.632 -3.281 1.248 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.334 -5.396 2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.302 -5.664 1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.911 -2.890 3.668 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.795 -1.687 2.700 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.676 -3.022 3.481 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.211 -6.413 3.280 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.318 -5.052 2.559 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.366 -4.781 3.972 1.00 0.00 H new ATOM 230 N SER A 17 -8.811 -0.970 0.797 1.00 0.00 N ATOM 231 CA SER A 17 -8.692 0.375 0.245 1.00 0.00 C ATOM 232 C SER A 17 -7.729 1.221 1.073 1.00 0.00 C ATOM 233 O SER A 17 -7.423 0.889 2.219 1.00 0.00 O ATOM 234 CB SER A 17 -10.064 1.051 0.194 1.00 0.00 C ATOM 235 OG SER A 17 -10.172 1.903 -0.932 1.00 0.00 O ATOM 0 H SER A 17 -9.097 -1.001 1.776 1.00 0.00 H new ATOM 0 HA SER A 17 -8.296 0.291 -0.767 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.845 0.292 0.156 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.223 1.627 1.106 1.00 0.00 H new ATOM 0 HG SER A 17 -11.058 2.321 -0.942 1.00 0.00 H new ATOM 241 N PHE A 18 -7.256 2.315 0.486 1.00 0.00 N ATOM 242 CA PHE A 18 -6.327 3.210 1.168 1.00 0.00 C ATOM 243 C PHE A 18 -6.678 4.668 0.895 1.00 0.00 C ATOM 244 O PHE A 18 -6.888 5.063 -0.252 1.00 0.00 O ATOM 245 CB PHE A 18 -4.892 2.926 0.722 1.00 0.00 C ATOM 246 CG PHE A 18 -4.518 1.473 0.798 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.786 0.619 -0.260 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.898 0.962 1.927 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.443 -0.718 -0.193 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.553 -0.375 1.999 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.826 -1.216 0.938 1.00 0.00 C ATOM 0 H PHE A 18 -7.501 2.604 -0.461 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.409 3.030 2.240 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.763 3.273 -0.303 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.206 3.503 1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.268 1.003 -1.147 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.682 1.615 2.760 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.657 -1.373 -1.024 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.070 -0.761 2.884 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.558 -2.261 0.993 1.00 0.00 H new ATOM 261 N ASN A 19 -6.739 5.466 1.956 1.00 0.00 N ATOM 262 CA ASN A 19 -7.064 6.882 1.831 1.00 0.00 C ATOM 263 C ASN A 19 -5.860 7.678 1.333 1.00 0.00 C ATOM 264 O ASN A 19 -6.014 8.707 0.675 1.00 0.00 O ATOM 265 CB ASN A 19 -7.536 7.439 3.176 1.00 0.00 C ATOM 266 CG ASN A 19 -8.953 7.017 3.510 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.870 7.838 3.526 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.139 5.730 3.782 1.00 0.00 N ATOM 0 H ASN A 19 -6.568 5.156 2.912 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.868 6.980 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.863 7.099 3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.479 8.527 3.156 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.071 5.388 4.016 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.350 5.084 3.757 1.00 0.00 H new ATOM 275 N TYR A 20 -4.664 7.194 1.650 1.00 0.00 N ATOM 276 CA TYR A 20 -3.436 7.861 1.235 1.00 0.00 C ATOM 277 C TYR A 20 -2.769 7.113 0.088 1.00 0.00 C ATOM 278 O TYR A 20 -2.568 5.900 0.157 1.00 0.00 O ATOM 279 CB TYR A 20 -2.469 7.974 2.415 1.00 0.00 C ATOM 280 CG TYR A 20 -3.093 8.570 3.657 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.400 9.924 3.720 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.376 7.780 4.763 1.00 0.00 C ATOM 283 CE1 TYR A 20 -3.971 10.473 4.853 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.948 8.322 5.899 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.243 9.668 5.939 1.00 0.00 C ATOM 286 OH TYR A 20 -4.812 10.211 7.068 1.00 0.00 O ATOM 0 H TYR A 20 -4.519 6.343 2.193 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.696 8.861 0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.083 6.983 2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.617 8.585 2.118 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.189 10.557 2.871 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.146 6.725 4.736 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.203 11.527 4.887 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.163 7.694 6.751 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.939 9.509 7.740 1.00 0.00 H new ATOM 296 N VAL A 21 -2.425 7.842 -0.969 1.00 0.00 N ATOM 297 CA VAL A 21 -1.777 7.246 -2.129 1.00 0.00 C ATOM 298 C VAL A 21 -0.427 6.649 -1.748 1.00 0.00 C ATOM 299 O VAL A 21 -0.031 5.604 -2.263 1.00 0.00 O ATOM 300 CB VAL A 21 -1.573 8.278 -3.257 1.00 0.00 C ATOM 301 CG1 VAL A 21 -0.971 7.619 -4.488 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.887 8.961 -3.602 1.00 0.00 C ATOM 0 H VAL A 21 -2.585 8.847 -1.045 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.435 6.457 -2.491 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.875 9.037 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.836 8.365 -5.271 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.005 7.183 -4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.640 6.836 -4.845 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.722 9.685 -4.400 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.609 8.215 -3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.273 9.473 -2.721 1.00 0.00 H new ATOM 312 N LYS A 22 0.273 7.319 -0.837 1.00 0.00 N ATOM 313 CA LYS A 22 1.578 6.851 -0.380 1.00 0.00 C ATOM 314 C LYS A 22 1.488 5.422 0.142 1.00 0.00 C ATOM 315 O LYS A 22 2.438 4.647 0.033 1.00 0.00 O ATOM 316 CB LYS A 22 2.121 7.774 0.713 1.00 0.00 C ATOM 317 CG LYS A 22 1.154 7.983 1.868 1.00 0.00 C ATOM 318 CD LYS A 22 1.404 6.990 2.991 1.00 0.00 C ATOM 319 CE LYS A 22 2.341 7.562 4.041 1.00 0.00 C ATOM 320 NZ LYS A 22 1.893 8.900 4.517 1.00 0.00 N ATOM 0 H LYS A 22 -0.041 8.186 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 22 2.261 6.867 -1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.051 7.358 1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.363 8.741 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.256 8.999 2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.130 7.878 1.510 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.456 6.719 3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.831 6.075 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.400 6.877 4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.346 7.642 3.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.162 9.022 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.344 9.641 3.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.860 8.973 4.426 1.00 0.00 H new ATOM 334 N THR A 23 0.334 5.080 0.706 1.00 0.00 N ATOM 335 CA THR A 23 0.112 3.744 1.243 1.00 0.00 C ATOM 336 C THR A 23 0.109 2.707 0.128 1.00 0.00 C ATOM 337 O THR A 23 0.781 1.680 0.218 1.00 0.00 O ATOM 338 CB THR A 23 -1.216 3.693 1.998 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.387 4.854 2.791 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.341 2.491 2.908 1.00 0.00 C ATOM 0 H THR A 23 -0.462 5.711 0.803 1.00 0.00 H new ATOM 0 HA THR A 23 0.926 3.514 1.931 1.00 0.00 H new ATOM 0 HB THR A 23 -1.984 3.625 1.228 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.243 4.803 3.265 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.306 2.516 3.413 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.264 1.578 2.318 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.543 2.512 3.650 1.00 0.00 H new ATOM 348 N TYR A 24 -0.650 2.986 -0.927 1.00 0.00 N ATOM 349 CA TYR A 24 -0.740 2.077 -2.063 1.00 0.00 C ATOM 350 C TYR A 24 0.623 1.902 -2.716 1.00 0.00 C ATOM 351 O TYR A 24 0.945 0.829 -3.227 1.00 0.00 O ATOM 352 CB TYR A 24 -1.748 2.603 -3.087 1.00 0.00 C ATOM 353 CG TYR A 24 -2.338 1.523 -3.966 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.252 0.609 -3.458 1.00 0.00 C ATOM 355 CD2 TYR A 24 -1.983 1.420 -5.305 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.793 -0.379 -4.258 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.520 0.436 -6.112 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.425 -0.461 -5.584 1.00 0.00 C ATOM 359 OH TYR A 24 -3.962 -1.443 -6.384 1.00 0.00 O ATOM 0 H TYR A 24 -1.211 3.833 -1.018 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.080 1.107 -1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.555 3.113 -2.561 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.259 3.346 -3.717 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.545 0.672 -2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.275 2.121 -5.722 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.501 -1.084 -3.847 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.233 0.369 -7.151 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.599 -1.361 -7.291 1.00 0.00 H new ATOM 369 N LEU A 25 1.423 2.961 -2.689 1.00 0.00 N ATOM 370 CA LEU A 25 2.757 2.918 -3.271 1.00 0.00 C ATOM 371 C LEU A 25 3.636 1.945 -2.502 1.00 0.00 C ATOM 372 O LEU A 25 4.090 0.936 -3.042 1.00 0.00 O ATOM 373 CB LEU A 25 3.387 4.313 -3.271 1.00 0.00 C ATOM 374 CG LEU A 25 3.161 5.126 -4.547 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.677 5.220 -4.865 1.00 0.00 C ATOM 376 CD2 LEU A 25 3.767 6.515 -4.405 1.00 0.00 C ATOM 0 H LEU A 25 1.172 3.857 -2.272 1.00 0.00 H new ATOM 0 HA LEU A 25 2.673 2.575 -4.302 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.989 4.874 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.460 4.210 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 25 3.656 4.616 -5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.536 5.802 -5.776 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.271 4.218 -5.008 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.158 5.707 -4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.598 7.081 -5.321 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.299 7.032 -3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.838 6.428 -4.225 1.00 0.00 H new ATOM 388 N ALA A 26 3.861 2.252 -1.233 1.00 0.00 N ATOM 389 CA ALA A 26 4.673 1.405 -0.377 1.00 0.00 C ATOM 390 C ALA A 26 4.051 0.020 -0.230 1.00 0.00 C ATOM 391 O ALA A 26 4.727 -0.940 0.140 1.00 0.00 O ATOM 392 CB ALA A 26 4.858 2.053 0.988 1.00 0.00 C ATOM 0 H ALA A 26 3.491 3.084 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 26 5.651 1.288 -0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.469 1.406 1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.353 3.017 0.869 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.885 2.201 1.456 1.00 0.00 H new ATOM 398 N HIS A 27 2.758 -0.076 -0.524 1.00 0.00 N ATOM 399 CA HIS A 27 2.041 -1.341 -0.428 1.00 0.00 C ATOM 400 C HIS A 27 2.480 -2.295 -1.531 1.00 0.00 C ATOM 401 O HIS A 27 2.908 -3.417 -1.261 1.00 0.00 O ATOM 402 CB HIS A 27 0.531 -1.100 -0.507 1.00 0.00 C ATOM 403 CG HIS A 27 -0.283 -2.357 -0.478 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.851 -2.879 0.663 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.622 -3.202 -1.485 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.500 -4.000 0.323 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.392 -4.241 -0.970 1.00 0.00 N ATOM 0 H HIS A 27 2.185 0.710 -0.831 1.00 0.00 H new ATOM 0 HA HIS A 27 2.276 -1.797 0.534 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.230 -0.464 0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.307 -0.554 -1.423 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.788 -2.482 1.601 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.339 -3.086 -2.521 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.042 -4.626 1.017 1.00 0.00 H new ATOM 415 N LYS A 28 2.377 -1.843 -2.776 1.00 0.00 N ATOM 416 CA LYS A 28 2.770 -2.662 -3.916 1.00 0.00 C ATOM 417 C LYS A 28 4.286 -2.846 -3.961 1.00 0.00 C ATOM 418 O LYS A 28 4.794 -3.691 -4.699 1.00 0.00 O ATOM 419 CB LYS A 28 2.282 -2.027 -5.220 1.00 0.00 C ATOM 420 CG LYS A 28 0.871 -2.439 -5.605 1.00 0.00 C ATOM 421 CD LYS A 28 0.675 -2.412 -7.113 1.00 0.00 C ATOM 422 CE LYS A 28 0.067 -1.096 -7.572 1.00 0.00 C ATOM 423 NZ LYS A 28 0.597 -0.670 -8.895 1.00 0.00 N ATOM 0 H LYS A 28 2.026 -0.917 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 28 2.308 -3.643 -3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.321 -0.942 -5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.964 -2.300 -6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.668 -3.442 -5.228 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.153 -1.769 -5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.634 -2.563 -7.608 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.028 -3.237 -7.412 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.017 -1.198 -7.631 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.274 -0.323 -6.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.157 0.231 -9.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.628 -0.547 -8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.377 -1.395 -9.607 1.00 0.00 H new ATOM 437 N GLN A 29 5.003 -2.052 -3.170 1.00 0.00 N ATOM 438 CA GLN A 29 6.456 -2.132 -3.125 1.00 0.00 C ATOM 439 C GLN A 29 6.915 -3.419 -2.446 1.00 0.00 C ATOM 440 O GLN A 29 7.557 -4.264 -3.070 1.00 0.00 O ATOM 441 CB GLN A 29 7.031 -0.922 -2.387 1.00 0.00 C ATOM 442 CG GLN A 29 7.239 0.292 -3.279 1.00 0.00 C ATOM 443 CD GLN A 29 8.136 -0.003 -4.465 1.00 0.00 C ATOM 444 OE1 GLN A 29 9.330 -0.260 -4.307 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.564 0.031 -5.663 1.00 0.00 N ATOM 0 H GLN A 29 4.600 -1.347 -2.553 1.00 0.00 H new ATOM 0 HA GLN A 29 6.824 -2.135 -4.151 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.361 -0.652 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.984 -1.200 -1.938 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.272 0.644 -3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.674 1.100 -2.691 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.571 0.248 -5.748 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.118 -0.160 -6.498 1.00 0.00 H new ATOM 454 N PHE A 30 6.591 -3.560 -1.164 1.00 0.00 N ATOM 455 CA PHE A 30 6.985 -4.745 -0.407 1.00 0.00 C ATOM 456 C PHE A 30 5.955 -5.111 0.660 1.00 0.00 C ATOM 457 O PHE A 30 6.254 -5.873 1.580 1.00 0.00 O ATOM 458 CB PHE A 30 8.339 -4.518 0.259 1.00 0.00 C ATOM 459 CG PHE A 30 8.620 -3.081 0.602 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.081 -2.508 1.742 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.424 -2.304 -0.218 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.338 -1.187 2.059 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.684 -0.983 0.093 1.00 0.00 C ATOM 464 CZ PHE A 30 9.140 -0.424 1.232 1.00 0.00 C ATOM 0 H PHE A 30 6.060 -2.873 -0.629 1.00 0.00 H new ATOM 0 HA PHE A 30 7.050 -5.572 -1.114 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.389 -5.114 1.170 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.124 -4.883 -0.404 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.453 -3.100 2.391 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.852 -2.736 -1.110 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.913 -0.752 2.951 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.312 -0.389 -0.554 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.341 0.609 1.476 1.00 0.00 H new ATOM 474 N TYR A 31 4.749 -4.576 0.538 1.00 0.00 N ATOM 475 CA TYR A 31 3.691 -4.863 1.503 1.00 0.00 C ATOM 476 C TYR A 31 2.623 -5.767 0.893 1.00 0.00 C ATOM 477 O TYR A 31 1.833 -6.380 1.610 1.00 0.00 O ATOM 478 CB TYR A 31 3.058 -3.563 2.001 1.00 0.00 C ATOM 479 CG TYR A 31 2.934 -3.487 3.507 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.043 -3.226 4.302 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.709 -3.677 4.131 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.934 -3.156 5.678 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.590 -3.608 5.507 1.00 0.00 C ATOM 484 CZ TYR A 31 2.706 -3.347 6.275 1.00 0.00 C ATOM 485 OH TYR A 31 2.593 -3.278 7.644 1.00 0.00 O ATOM 0 H TYR A 31 4.477 -3.944 -0.215 1.00 0.00 H new ATOM 0 HA TYR A 31 4.139 -5.386 2.348 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.655 -2.721 1.651 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.068 -3.458 1.558 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.006 -3.075 3.837 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.834 -3.882 3.532 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.806 -2.953 6.282 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.629 -3.757 5.978 1.00 0.00 H new ATOM 0 HH TYR A 31 1.661 -3.435 7.904 1.00 0.00 H new ATOM 495 N CYS A 32 2.604 -5.844 -0.433 1.00 0.00 N ATOM 496 CA CYS A 32 1.635 -6.670 -1.138 1.00 0.00 C ATOM 497 C CYS A 32 2.222 -8.041 -1.459 1.00 0.00 C ATOM 498 O CYS A 32 3.214 -8.149 -2.179 1.00 0.00 O ATOM 499 CB CYS A 32 1.196 -5.976 -2.426 1.00 0.00 C ATOM 500 SG CYS A 32 -0.296 -6.693 -3.187 1.00 0.00 S ATOM 0 H CYS A 32 3.251 -5.342 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 32 0.768 -6.810 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.012 -4.923 -2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.014 -6.018 -3.145 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.208 -6.864 -2.277 1.00 0.00 H new