USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=14 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 -141:sc= 1.5 USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0.0888 USER MOD Set 1.3: A 14 CYS SG : rot 153:sc= 1.11 USER MOD Set 1.4: A 24 TYR OH : rot 37:sc= 0.224 USER MOD Set 1.5: A 27 HIS : no HE2:sc= -0.447 K(o=4.5,f=2.7) USER MOD Set 1.6: A 28 LYS NZ :NH3+ 161:sc= 1.58 (180deg=0.0791) USER MOD Set 1.7: A 32 CYS SG : rot 21:sc= 0.418 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 17 SER OG : rot 180:sc= -0.188 USER MOD Single : A 19 ASN : amide:sc= -4.12 K(o=-4.1,f=-13!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -1.08 (180deg=-1.42) USER MOD Single : A 23 THR OG1 : rot -150:sc= -1.07 USER MOD Single : A 29 GLN : amide:sc= -1.21 K(o=-1.2,f=-4.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.868 1.000 -4.108 1.00 0.00 N ATOM 134 CA TYR A 10 -7.606 -0.180 -3.672 1.00 0.00 C ATOM 135 C TYR A 10 -7.052 -1.441 -4.327 1.00 0.00 C ATOM 136 O TYR A 10 -7.158 -1.619 -5.540 1.00 0.00 O ATOM 137 CB TYR A 10 -9.091 -0.029 -4.004 1.00 0.00 C ATOM 138 CG TYR A 10 -9.954 -1.142 -3.452 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.877 -2.429 -3.969 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.845 -0.905 -2.413 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.663 -3.448 -3.467 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.635 -1.918 -1.905 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.540 -3.188 -2.435 1.00 0.00 C ATOM 144 OH TYR A 10 -12.325 -4.200 -1.931 1.00 0.00 O ATOM 0 HA TYR A 10 -7.490 -0.273 -2.592 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.447 0.923 -3.611 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.210 0.008 -5.087 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.191 -2.636 -4.777 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.921 0.088 -1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.591 -4.443 -3.881 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.323 -1.717 -1.097 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.886 -3.850 -1.208 1.00 0.00 H new ATOM 154 N CYS A 11 -6.466 -2.316 -3.517 1.00 0.00 N ATOM 155 CA CYS A 11 -5.902 -3.562 -4.021 1.00 0.00 C ATOM 156 C CYS A 11 -6.979 -4.637 -4.120 1.00 0.00 C ATOM 157 O CYS A 11 -7.364 -5.238 -3.119 1.00 0.00 O ATOM 158 CB CYS A 11 -4.766 -4.040 -3.113 1.00 0.00 C ATOM 159 SG CYS A 11 -3.649 -5.250 -3.892 1.00 0.00 S ATOM 0 H CYS A 11 -6.369 -2.185 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.502 -3.377 -5.018 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.183 -3.176 -2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.196 -4.484 -2.215 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.309 -6.152 -3.019 1.00 0.00 H new ATOM 164 N SER A 12 -7.466 -4.868 -5.335 1.00 0.00 N ATOM 165 CA SER A 12 -8.505 -5.866 -5.567 1.00 0.00 C ATOM 166 C SER A 12 -8.057 -7.248 -5.105 1.00 0.00 C ATOM 167 O SER A 12 -8.850 -8.021 -4.568 1.00 0.00 O ATOM 168 CB SER A 12 -8.878 -5.907 -7.050 1.00 0.00 C ATOM 169 OG SER A 12 -10.052 -6.672 -7.261 1.00 0.00 O ATOM 0 H SER A 12 -7.158 -4.378 -6.175 1.00 0.00 H new ATOM 0 HA SER A 12 -9.380 -5.579 -4.984 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.031 -4.892 -7.418 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.055 -6.333 -7.623 1.00 0.00 H new ATOM 0 HG SER A 12 -10.269 -6.681 -8.217 1.00 0.00 H new ATOM 175 N THR A 13 -6.783 -7.556 -5.322 1.00 0.00 N ATOM 176 CA THR A 13 -6.233 -8.850 -4.930 1.00 0.00 C ATOM 177 C THR A 13 -6.291 -9.032 -3.416 1.00 0.00 C ATOM 178 O THR A 13 -6.798 -10.039 -2.920 1.00 0.00 O ATOM 179 CB THR A 13 -4.789 -8.982 -5.416 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.543 -8.110 -6.504 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.435 -10.385 -5.862 1.00 0.00 C ATOM 0 H THR A 13 -6.112 -6.929 -5.766 1.00 0.00 H new ATOM 0 HA THR A 13 -6.838 -9.629 -5.394 1.00 0.00 H new ATOM 0 HB THR A 13 -4.170 -8.723 -4.557 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.614 -8.209 -6.799 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.397 -10.410 -6.195 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.566 -11.076 -5.029 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.087 -10.681 -6.684 1.00 0.00 H new ATOM 189 N CYS A 14 -5.764 -8.055 -2.687 1.00 0.00 N ATOM 190 CA CYS A 14 -5.748 -8.104 -1.234 1.00 0.00 C ATOM 191 C CYS A 14 -7.127 -7.795 -0.655 1.00 0.00 C ATOM 192 O CYS A 14 -7.461 -8.232 0.446 1.00 0.00 O ATOM 193 CB CYS A 14 -4.725 -7.107 -0.697 1.00 0.00 C ATOM 194 SG CYS A 14 -2.993 -7.580 -1.007 1.00 0.00 S ATOM 0 H CYS A 14 -5.341 -7.216 -3.083 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.472 -9.113 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.911 -6.133 -1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.873 -6.994 0.377 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.256 -6.511 -1.069 1.00 0.00 H new ATOM 199 N ASP A 15 -7.921 -7.034 -1.404 1.00 0.00 N ATOM 200 CA ASP A 15 -9.265 -6.659 -0.969 1.00 0.00 C ATOM 201 C ASP A 15 -9.203 -5.591 0.120 1.00 0.00 C ATOM 202 O ASP A 15 -9.779 -5.752 1.197 1.00 0.00 O ATOM 203 CB ASP A 15 -10.030 -7.885 -0.461 1.00 0.00 C ATOM 204 CG ASP A 15 -11.516 -7.799 -0.746 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.198 -6.977 -0.097 1.00 0.00 O ATOM 206 OD2 ASP A 15 -11.999 -8.551 -1.619 1.00 0.00 O ATOM 0 H ASP A 15 -7.657 -6.664 -2.317 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.795 -6.248 -1.828 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.625 -8.782 -0.929 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.874 -7.987 0.613 1.00 0.00 H new ATOM 211 N ILE A 16 -8.500 -4.501 -0.168 1.00 0.00 N ATOM 212 CA ILE A 16 -8.361 -3.404 0.785 1.00 0.00 C ATOM 213 C ILE A 16 -8.200 -2.069 0.063 1.00 0.00 C ATOM 214 O ILE A 16 -7.897 -2.029 -1.128 1.00 0.00 O ATOM 215 CB ILE A 16 -7.154 -3.615 1.722 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.032 -5.089 2.119 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.287 -2.740 2.960 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.833 -5.380 2.996 1.00 0.00 C ATOM 0 H ILE A 16 -8.017 -4.353 -1.054 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.273 -3.388 1.382 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.248 -3.327 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.938 -5.392 2.643 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.968 -5.696 1.216 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.428 -2.899 3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.327 -1.692 2.662 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.201 -3.001 3.493 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.809 -6.442 3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.920 -5.108 2.466 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.905 -4.799 3.916 1.00 0.00 H new ATOM 230 N SER A 17 -8.405 -0.979 0.796 1.00 0.00 N ATOM 231 CA SER A 17 -8.283 0.360 0.228 1.00 0.00 C ATOM 232 C SER A 17 -7.455 1.261 1.140 1.00 0.00 C ATOM 233 O SER A 17 -7.397 1.050 2.351 1.00 0.00 O ATOM 234 CB SER A 17 -9.668 0.971 0.012 1.00 0.00 C ATOM 235 OG SER A 17 -9.698 1.768 -1.159 1.00 0.00 O ATOM 0 H SER A 17 -8.656 -0.996 1.784 1.00 0.00 H new ATOM 0 HA SER A 17 -7.775 0.278 -0.733 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.411 0.177 -0.066 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.940 1.578 0.876 1.00 0.00 H new ATOM 0 HG SER A 17 -10.595 2.145 -1.275 1.00 0.00 H new ATOM 241 N PHE A 18 -6.817 2.266 0.550 1.00 0.00 N ATOM 242 CA PHE A 18 -5.993 3.200 1.309 1.00 0.00 C ATOM 243 C PHE A 18 -6.242 4.637 0.862 1.00 0.00 C ATOM 244 O PHE A 18 -5.942 5.005 -0.273 1.00 0.00 O ATOM 245 CB PHE A 18 -4.511 2.854 1.148 1.00 0.00 C ATOM 246 CG PHE A 18 -4.219 1.387 1.283 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.686 0.671 2.375 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.476 0.723 0.320 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.418 -0.678 2.503 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.206 -0.627 0.443 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.678 -1.329 1.534 1.00 0.00 C ATOM 0 H PHE A 18 -6.855 2.455 -0.452 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.268 3.113 2.360 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.171 3.195 0.170 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.935 3.401 1.895 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.266 1.174 3.134 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.104 1.266 -0.536 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.786 -1.223 3.359 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.626 -1.133 -0.315 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.470 -2.384 1.630 1.00 0.00 H new ATOM 261 N ASN A 19 -6.794 5.446 1.762 1.00 0.00 N ATOM 262 CA ASN A 19 -7.083 6.842 1.460 1.00 0.00 C ATOM 263 C ASN A 19 -5.810 7.594 1.084 1.00 0.00 C ATOM 264 O ASN A 19 -5.841 8.527 0.282 1.00 0.00 O ATOM 265 CB ASN A 19 -7.752 7.519 2.658 1.00 0.00 C ATOM 266 CG ASN A 19 -7.032 7.232 3.961 1.00 0.00 C ATOM 267 OD1 ASN A 19 -5.855 6.870 3.968 1.00 0.00 O ATOM 268 ND2 ASN A 19 -7.737 7.393 5.075 1.00 0.00 N ATOM 0 H ASN A 19 -7.050 5.157 2.706 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.764 6.868 0.609 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.783 8.596 2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.785 7.179 2.734 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.305 7.215 5.982 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.710 7.695 5.024 1.00 0.00 H new ATOM 275 N TYR A 20 -4.690 7.178 1.667 1.00 0.00 N ATOM 276 CA TYR A 20 -3.404 7.811 1.392 1.00 0.00 C ATOM 277 C TYR A 20 -2.713 7.142 0.210 1.00 0.00 C ATOM 278 O TYR A 20 -2.464 5.937 0.223 1.00 0.00 O ATOM 279 CB TYR A 20 -2.500 7.743 2.625 1.00 0.00 C ATOM 280 CG TYR A 20 -3.236 7.939 3.933 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.959 9.099 4.179 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.206 6.963 4.922 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.633 9.280 5.372 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.876 7.137 6.117 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.588 8.298 6.337 1.00 0.00 C ATOM 286 OH TYR A 20 -5.257 8.475 7.526 1.00 0.00 O ATOM 0 H TYR A 20 -4.647 6.406 2.332 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.590 8.856 1.143 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.998 6.776 2.643 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.724 8.504 2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.995 9.872 3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.649 6.053 4.753 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.192 10.187 5.547 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.843 6.368 6.875 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.124 7.689 8.096 1.00 0.00 H new ATOM 296 N VAL A 21 -2.405 7.933 -0.813 1.00 0.00 N ATOM 297 CA VAL A 21 -1.740 7.416 -2.002 1.00 0.00 C ATOM 298 C VAL A 21 -0.405 6.777 -1.643 1.00 0.00 C ATOM 299 O VAL A 21 -0.047 5.724 -2.171 1.00 0.00 O ATOM 300 CB VAL A 21 -1.505 8.526 -3.045 1.00 0.00 C ATOM 301 CG1 VAL A 21 -0.948 7.941 -4.334 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.792 9.293 -3.313 1.00 0.00 C ATOM 0 H VAL A 21 -2.605 8.933 -0.842 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.399 6.662 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.771 9.224 -2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.789 8.741 -5.058 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.000 7.444 -4.128 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.655 7.219 -4.741 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.604 10.072 -4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.551 8.609 -3.692 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.144 9.748 -2.387 1.00 0.00 H new ATOM 312 N LYS A 22 0.328 7.418 -0.737 1.00 0.00 N ATOM 313 CA LYS A 22 1.624 6.905 -0.305 1.00 0.00 C ATOM 314 C LYS A 22 1.497 5.475 0.211 1.00 0.00 C ATOM 315 O LYS A 22 2.431 4.681 0.106 1.00 0.00 O ATOM 316 CB LYS A 22 2.230 7.803 0.778 1.00 0.00 C ATOM 317 CG LYS A 22 1.238 8.239 1.847 1.00 0.00 C ATOM 318 CD LYS A 22 1.323 9.736 2.109 1.00 0.00 C ATOM 319 CE LYS A 22 -0.058 10.363 2.225 1.00 0.00 C ATOM 320 NZ LYS A 22 -0.603 10.255 3.606 1.00 0.00 N ATOM 0 H LYS A 22 0.048 8.291 -0.289 1.00 0.00 H new ATOM 0 HA LYS A 22 2.288 6.905 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.054 7.273 1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.653 8.690 0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.227 7.980 1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.435 7.695 2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.882 9.914 3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.875 10.217 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.005 11.413 1.937 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.738 9.875 1.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.640 10.321 3.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.326 9.341 4.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.224 11.027 4.190 1.00 0.00 H new ATOM 334 N THR A 23 0.331 5.155 0.760 1.00 0.00 N ATOM 335 CA THR A 23 0.075 3.820 1.285 1.00 0.00 C ATOM 336 C THR A 23 0.014 2.801 0.154 1.00 0.00 C ATOM 337 O THR A 23 0.652 1.750 0.216 1.00 0.00 O ATOM 338 CB THR A 23 -1.237 3.802 2.068 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.211 4.754 3.116 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.554 2.454 2.678 1.00 0.00 C ATOM 0 H THR A 23 -0.452 5.802 0.853 1.00 0.00 H new ATOM 0 HA THR A 23 0.894 3.553 1.953 1.00 0.00 H new ATOM 0 HB THR A 23 -2.010 4.041 1.338 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.772 4.441 3.856 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.498 2.513 3.219 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.634 1.707 1.888 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.758 2.170 3.367 1.00 0.00 H new ATOM 348 N TYR A 24 -0.757 3.122 -0.881 1.00 0.00 N ATOM 349 CA TYR A 24 -0.898 2.235 -2.029 1.00 0.00 C ATOM 350 C TYR A 24 0.453 1.998 -2.687 1.00 0.00 C ATOM 351 O TYR A 24 0.719 0.918 -3.214 1.00 0.00 O ATOM 352 CB TYR A 24 -1.877 2.828 -3.043 1.00 0.00 C ATOM 353 CG TYR A 24 -2.505 1.797 -3.954 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.411 0.867 -3.460 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.192 1.755 -5.306 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.986 -0.076 -4.289 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.764 0.815 -6.142 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.661 -0.099 -5.628 1.00 0.00 C ATOM 359 OH TYR A 24 -4.232 -1.036 -6.457 1.00 0.00 O ATOM 0 H TYR A 24 -1.292 3.988 -0.947 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.290 1.280 -1.679 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.666 3.356 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.354 3.567 -3.650 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.670 0.882 -2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.490 2.469 -5.711 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.688 -0.793 -3.889 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.510 0.796 -7.192 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.165 -1.181 -6.194 1.00 0.00 H new ATOM 369 N LEU A 25 1.307 3.013 -2.642 1.00 0.00 N ATOM 370 CA LEU A 25 2.637 2.911 -3.225 1.00 0.00 C ATOM 371 C LEU A 25 3.489 1.942 -2.420 1.00 0.00 C ATOM 372 O LEU A 25 4.006 0.959 -2.952 1.00 0.00 O ATOM 373 CB LEU A 25 3.307 4.285 -3.278 1.00 0.00 C ATOM 374 CG LEU A 25 4.120 4.561 -4.544 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.249 5.213 -5.606 1.00 0.00 C ATOM 376 CD2 LEU A 25 5.322 5.438 -4.225 1.00 0.00 C ATOM 0 H LEU A 25 1.102 3.914 -2.209 1.00 0.00 H new ATOM 0 HA LEU A 25 2.541 2.534 -4.243 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.537 5.051 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.964 4.386 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 25 4.483 3.610 -4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.844 5.402 -6.499 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.421 4.549 -5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.856 6.156 -5.226 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.889 5.624 -5.137 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.981 6.386 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.959 4.933 -3.499 1.00 0.00 H new ATOM 388 N ALA A 26 3.616 2.221 -1.131 1.00 0.00 N ATOM 389 CA ALA A 26 4.388 1.371 -0.240 1.00 0.00 C ATOM 390 C ALA A 26 3.800 -0.034 -0.187 1.00 0.00 C ATOM 391 O ALA A 26 4.480 -0.990 0.187 1.00 0.00 O ATOM 392 CB ALA A 26 4.447 1.978 1.153 1.00 0.00 C ATOM 0 H ALA A 26 3.193 3.032 -0.679 1.00 0.00 H new ATOM 0 HA ALA A 26 5.403 1.299 -0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.029 1.329 1.808 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.918 2.960 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.436 2.081 1.548 1.00 0.00 H new ATOM 398 N HIS A 27 2.531 -0.152 -0.566 1.00 0.00 N ATOM 399 CA HIS A 27 1.847 -1.438 -0.566 1.00 0.00 C ATOM 400 C HIS A 27 2.380 -2.333 -1.677 1.00 0.00 C ATOM 401 O HIS A 27 2.938 -3.398 -1.415 1.00 0.00 O ATOM 402 CB HIS A 27 0.339 -1.237 -0.734 1.00 0.00 C ATOM 403 CG HIS A 27 -0.445 -2.512 -0.707 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.069 -3.007 0.417 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.706 -3.399 -1.702 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.674 -4.154 0.079 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.486 -4.436 -1.196 1.00 0.00 N ATOM 0 H HIS A 27 1.956 0.630 -0.878 1.00 0.00 H new ATOM 0 HA HIS A 27 2.036 -1.924 0.391 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.022 -0.582 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.153 -0.726 -1.679 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.070 -2.577 1.342 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.363 -3.314 -2.723 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.242 -4.768 0.762 1.00 0.00 H new ATOM 415 N LYS A 28 2.212 -1.894 -2.919 1.00 0.00 N ATOM 416 CA LYS A 28 2.685 -2.660 -4.065 1.00 0.00 C ATOM 417 C LYS A 28 4.203 -2.811 -4.029 1.00 0.00 C ATOM 418 O LYS A 28 4.761 -3.710 -4.657 1.00 0.00 O ATOM 419 CB LYS A 28 2.257 -1.988 -5.371 1.00 0.00 C ATOM 420 CG LYS A 28 0.784 -1.612 -5.408 1.00 0.00 C ATOM 421 CD LYS A 28 -0.022 -2.584 -6.257 1.00 0.00 C ATOM 422 CE LYS A 28 -0.858 -3.517 -5.394 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.007 -2.811 -4.762 1.00 0.00 N ATOM 0 H LYS A 28 1.753 -1.015 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 28 2.237 -3.653 -4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.856 -1.090 -5.521 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.473 -2.659 -6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.386 -1.598 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.675 -0.603 -5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.674 -2.027 -6.930 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.653 -3.170 -6.880 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.229 -4.340 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.229 -3.954 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.718 -3.507 -4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.673 -2.275 -3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.434 -2.158 -5.449 1.00 0.00 H new ATOM 437 N GLN A 29 4.865 -1.925 -3.291 1.00 0.00 N ATOM 438 CA GLN A 29 6.315 -1.961 -3.174 1.00 0.00 C ATOM 439 C GLN A 29 6.782 -3.277 -2.559 1.00 0.00 C ATOM 440 O GLN A 29 7.459 -4.072 -3.212 1.00 0.00 O ATOM 441 CB GLN A 29 6.809 -0.787 -2.329 1.00 0.00 C ATOM 442 CG GLN A 29 7.091 0.469 -3.137 1.00 0.00 C ATOM 443 CD GLN A 29 7.389 1.671 -2.262 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.552 2.559 -2.101 1.00 0.00 O ATOM 445 NE2 GLN A 29 8.587 1.705 -1.691 1.00 0.00 N ATOM 0 H GLN A 29 4.418 -1.174 -2.766 1.00 0.00 H new ATOM 0 HA GLN A 29 6.735 -1.881 -4.176 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.063 -0.559 -1.568 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.718 -1.084 -1.806 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.937 0.288 -3.800 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.232 0.690 -3.770 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.250 0.947 -1.852 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.844 2.489 -1.091 1.00 0.00 H new ATOM 454 N PHE A 30 6.429 -3.496 -1.296 1.00 0.00 N ATOM 455 CA PHE A 30 6.827 -4.711 -0.596 1.00 0.00 C ATOM 456 C PHE A 30 5.839 -5.083 0.507 1.00 0.00 C ATOM 457 O PHE A 30 6.184 -5.813 1.436 1.00 0.00 O ATOM 458 CB PHE A 30 8.211 -4.529 0.015 1.00 0.00 C ATOM 459 CG PHE A 30 8.534 -3.107 0.384 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.891 -2.490 1.445 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.477 -2.389 -0.333 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.183 -1.182 1.784 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.774 -1.082 0.002 1.00 0.00 C ATOM 464 CZ PHE A 30 9.125 -0.478 1.062 1.00 0.00 C ATOM 0 H PHE A 30 5.870 -2.850 -0.739 1.00 0.00 H new ATOM 0 HA PHE A 30 6.841 -5.518 -1.328 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.288 -5.151 0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.959 -4.889 -0.691 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.153 -3.037 2.013 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.986 -2.856 -1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.675 -0.712 2.613 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.512 -0.533 -0.564 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.355 0.544 1.325 1.00 0.00 H new ATOM 474 N TYR A 31 4.617 -4.582 0.407 1.00 0.00 N ATOM 475 CA TYR A 31 3.594 -4.872 1.406 1.00 0.00 C ATOM 476 C TYR A 31 2.509 -5.778 0.834 1.00 0.00 C ATOM 477 O TYR A 31 1.870 -6.535 1.566 1.00 0.00 O ATOM 478 CB TYR A 31 2.973 -3.572 1.925 1.00 0.00 C ATOM 479 CG TYR A 31 2.962 -3.466 3.433 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.121 -3.671 4.172 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.793 -3.161 4.118 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.114 -3.575 5.550 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.778 -3.063 5.497 1.00 0.00 C ATOM 484 CZ TYR A 31 2.941 -3.271 6.208 1.00 0.00 C ATOM 485 OH TYR A 31 2.931 -3.175 7.580 1.00 0.00 O ATOM 0 H TYR A 31 4.308 -3.975 -0.352 1.00 0.00 H new ATOM 0 HA TYR A 31 4.072 -5.394 2.235 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.524 -2.726 1.514 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.950 -3.495 1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.042 -3.909 3.661 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.880 -2.998 3.564 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.023 -3.737 6.110 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.860 -2.825 6.014 1.00 0.00 H new ATOM 0 HH TYR A 31 2.027 -2.953 7.886 1.00 0.00 H new ATOM 495 N CYS A 32 2.307 -5.698 -0.476 1.00 0.00 N ATOM 496 CA CYS A 32 1.300 -6.511 -1.145 1.00 0.00 C ATOM 497 C CYS A 32 1.625 -7.995 -1.012 1.00 0.00 C ATOM 498 O CYS A 32 2.757 -8.417 -1.249 1.00 0.00 O ATOM 499 CB CYS A 32 1.207 -6.125 -2.620 1.00 0.00 C ATOM 500 SG CYS A 32 -0.258 -6.796 -3.470 1.00 0.00 S ATOM 0 H CYS A 32 2.828 -5.078 -1.096 1.00 0.00 H new ATOM 0 HA CYS A 32 0.338 -6.326 -0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.195 -5.038 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.103 -6.473 -3.133 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.168 -7.099 -2.592 1.00 0.00 H new