USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 192 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 -179:sc= -0.0876 USER MOD Set 1.2: A 18 CYS SG : rot -98:sc= -0.189 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.37! K(o=-6.5!,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.85 K(o=-6.5,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.244) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 87:sc= 0.629 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -5.980 -8.523 -12.782 1.00 0.00 N ATOM 129 CA PRO A 12 -6.374 -7.641 -13.885 1.00 0.00 C ATOM 130 C PRO A 12 -5.621 -6.315 -13.864 1.00 0.00 C ATOM 131 O PRO A 12 -5.611 -5.580 -14.852 1.00 0.00 O ATOM 132 CB PRO A 12 -7.867 -7.412 -13.640 1.00 0.00 C ATOM 133 CG PRO A 12 -8.047 -7.620 -12.176 1.00 0.00 C ATOM 134 CD PRO A 12 -7.051 -8.674 -11.782 1.00 0.00 C ATOM 0 HA PRO A 12 -6.150 -8.079 -14.857 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.167 -6.407 -13.937 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.474 -8.110 -14.217 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.874 -6.695 -11.626 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.064 -7.940 -11.949 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.680 -8.517 -10.769 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.489 -9.672 -11.810 1.00 0.00 H new ATOM 142 N TYR A 13 -4.991 -6.015 -12.734 1.00 0.00 N ATOM 143 CA TYR A 13 -4.237 -4.776 -12.585 1.00 0.00 C ATOM 144 C TYR A 13 -2.753 -5.064 -12.375 1.00 0.00 C ATOM 145 O TYR A 13 -2.368 -5.721 -11.409 1.00 0.00 O ATOM 146 CB TYR A 13 -4.780 -3.962 -11.409 1.00 0.00 C ATOM 147 CG TYR A 13 -6.249 -3.623 -11.535 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.685 -2.661 -12.438 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.200 -4.266 -10.753 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.025 -2.347 -12.555 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.542 -3.960 -10.865 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.950 -3.000 -11.767 1.00 0.00 C ATOM 153 OH TYR A 13 -10.286 -2.692 -11.883 1.00 0.00 O ATOM 0 H TYR A 13 -4.987 -6.613 -11.908 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.351 -4.198 -13.502 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.622 -4.522 -10.487 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.208 -3.038 -11.323 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.964 -2.150 -13.059 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.884 -5.018 -10.045 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.347 -1.594 -13.260 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.268 -4.470 -10.249 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.804 -3.242 -11.259 1.00 0.00 H new ATOM 163 N GLU A 14 -1.926 -4.565 -13.289 1.00 0.00 N ATOM 164 CA GLU A 14 -0.484 -4.768 -13.205 1.00 0.00 C ATOM 165 C GLU A 14 0.266 -3.475 -13.512 1.00 0.00 C ATOM 166 O GLU A 14 -0.138 -2.700 -14.379 1.00 0.00 O ATOM 167 CB GLU A 14 -0.045 -5.868 -14.174 1.00 0.00 C ATOM 168 CG GLU A 14 -0.507 -7.257 -13.768 1.00 0.00 C ATOM 169 CD GLU A 14 0.132 -8.351 -14.602 1.00 0.00 C ATOM 170 OE1 GLU A 14 1.279 -8.159 -15.054 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.517 -9.399 -14.800 1.00 0.00 O ATOM 0 H GLU A 14 -2.229 -4.018 -14.095 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.244 -5.074 -12.187 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.433 -5.641 -15.167 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.043 -5.863 -14.247 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.271 -7.422 -12.717 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.591 -7.318 -13.864 1.00 0.00 H new ATOM 178 N CYS A 15 1.361 -3.249 -12.793 1.00 0.00 N ATOM 179 CA CYS A 15 2.168 -2.050 -12.986 1.00 0.00 C ATOM 180 C CYS A 15 3.250 -2.286 -14.036 1.00 0.00 C ATOM 181 O CYS A 15 4.212 -3.018 -13.797 1.00 0.00 O ATOM 182 CB CYS A 15 2.809 -1.624 -11.664 1.00 0.00 C ATOM 183 SG CYS A 15 4.118 -0.369 -11.843 1.00 0.00 S ATOM 0 H CYS A 15 1.710 -3.880 -12.072 1.00 0.00 H new ATOM 0 HA CYS A 15 1.513 -1.253 -13.338 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.033 -1.233 -11.006 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.228 -2.504 -11.176 1.00 0.00 H new ATOM 0 HG CYS A 15 4.616 -0.092 -10.675 1.00 0.00 H new ATOM 188 N ILE A 16 3.086 -1.662 -15.197 1.00 0.00 N ATOM 189 CA ILE A 16 4.049 -1.803 -16.282 1.00 0.00 C ATOM 190 C ILE A 16 5.223 -0.846 -16.104 1.00 0.00 C ATOM 191 O ILE A 16 5.678 -0.222 -17.062 1.00 0.00 O ATOM 192 CB ILE A 16 3.395 -1.545 -17.653 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.105 -2.358 -17.787 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.363 -1.889 -18.775 1.00 0.00 C ATOM 195 CD1 ILE A 16 2.297 -3.840 -17.552 1.00 0.00 C ATOM 0 H ILE A 16 2.295 -1.054 -15.411 1.00 0.00 H new ATOM 0 HA ILE A 16 4.412 -2.830 -16.249 1.00 0.00 H new ATOM 0 HB ILE A 16 3.145 -0.487 -17.727 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.370 -1.978 -17.077 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.692 -2.207 -18.784 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.886 -1.701 -19.737 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.257 -1.272 -18.686 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.640 -2.941 -18.707 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.342 -4.353 -17.663 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.007 -4.235 -18.279 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.681 -4.002 -16.545 1.00 0.00 H new ATOM 207 N GLU A 17 5.709 -0.737 -14.871 1.00 0.00 N ATOM 208 CA GLU A 17 6.831 0.143 -14.568 1.00 0.00 C ATOM 209 C GLU A 17 7.981 -0.638 -13.940 1.00 0.00 C ATOM 210 O GLU A 17 9.136 -0.498 -14.345 1.00 0.00 O ATOM 211 CB GLU A 17 6.387 1.265 -13.627 1.00 0.00 C ATOM 212 CG GLU A 17 7.165 2.557 -13.810 1.00 0.00 C ATOM 213 CD GLU A 17 8.585 2.462 -13.287 1.00 0.00 C ATOM 214 OE1 GLU A 17 9.460 1.973 -14.032 1.00 0.00 O ATOM 215 OE2 GLU A 17 8.822 2.876 -12.133 1.00 0.00 O ATOM 0 H GLU A 17 5.343 -1.247 -14.067 1.00 0.00 H new ATOM 0 HA GLU A 17 7.181 0.580 -15.503 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.327 1.463 -13.787 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.496 0.928 -12.596 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.188 2.816 -14.869 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.646 3.365 -13.295 1.00 0.00 H new ATOM 222 N CYS A 18 7.658 -1.460 -12.947 1.00 0.00 N ATOM 223 CA CYS A 18 8.662 -2.263 -12.261 1.00 0.00 C ATOM 224 C CYS A 18 8.341 -3.750 -12.375 1.00 0.00 C ATOM 225 O CYS A 18 9.213 -4.563 -12.675 1.00 0.00 O ATOM 226 CB CYS A 18 8.748 -1.860 -10.787 1.00 0.00 C ATOM 227 SG CYS A 18 7.149 -1.891 -9.914 1.00 0.00 S ATOM 0 H CYS A 18 6.707 -1.587 -12.600 1.00 0.00 H new ATOM 0 HA CYS A 18 9.625 -2.080 -12.738 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.441 -2.530 -10.278 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.167 -0.856 -10.720 1.00 0.00 H new ATOM 0 HG CYS A 18 6.653 -0.690 -9.875 1.00 0.00 H new ATOM 232 N GLY A 19 7.080 -4.098 -12.133 1.00 0.00 N ATOM 233 CA GLY A 19 6.665 -5.486 -12.214 1.00 0.00 C ATOM 234 C GLY A 19 5.931 -5.945 -10.970 1.00 0.00 C ATOM 235 O GLY A 19 6.457 -6.732 -10.184 1.00 0.00 O ATOM 0 H GLY A 19 6.339 -3.443 -11.882 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.020 -5.619 -13.083 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.541 -6.116 -12.368 1.00 0.00 H new ATOM 239 N LYS A 20 4.710 -5.452 -10.790 1.00 0.00 N ATOM 240 CA LYS A 20 3.901 -5.815 -9.633 1.00 0.00 C ATOM 241 C LYS A 20 2.421 -5.864 -9.998 1.00 0.00 C ATOM 242 O LYS A 20 1.992 -5.252 -10.976 1.00 0.00 O ATOM 243 CB LYS A 20 4.123 -4.815 -8.496 1.00 0.00 C ATOM 244 CG LYS A 20 5.273 -5.187 -7.575 1.00 0.00 C ATOM 245 CD LYS A 20 4.810 -6.084 -6.440 1.00 0.00 C ATOM 246 CE LYS A 20 4.559 -7.506 -6.919 1.00 0.00 C ATOM 247 NZ LYS A 20 4.518 -8.473 -5.788 1.00 0.00 N ATOM 0 H LYS A 20 4.259 -4.800 -11.431 1.00 0.00 H new ATOM 0 HA LYS A 20 4.209 -6.807 -9.302 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.313 -3.830 -8.922 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.208 -4.737 -7.908 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.049 -5.694 -8.148 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.720 -4.281 -7.165 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.562 -6.092 -5.651 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.896 -5.679 -6.005 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.616 -7.544 -7.464 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.343 -7.798 -7.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.345 -9.430 -6.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.427 -8.455 -5.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.753 -8.210 -5.134 1.00 0.00 H new ATOM 261 N ALA A 21 1.644 -6.596 -9.206 1.00 0.00 N ATOM 262 CA ALA A 21 0.212 -6.722 -9.444 1.00 0.00 C ATOM 263 C ALA A 21 -0.587 -6.348 -8.200 1.00 0.00 C ATOM 264 O ALA A 21 -0.104 -6.485 -7.076 1.00 0.00 O ATOM 265 CB ALA A 21 -0.127 -8.139 -9.885 1.00 0.00 C ATOM 0 H ALA A 21 1.983 -7.111 -8.393 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.061 -6.030 -10.240 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.200 -8.219 -10.059 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.408 -8.371 -10.806 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.167 -8.843 -9.106 1.00 0.00 H new ATOM 271 N PHE A 22 -1.811 -5.875 -8.409 1.00 0.00 N ATOM 272 CA PHE A 22 -2.676 -5.479 -7.304 1.00 0.00 C ATOM 273 C PHE A 22 -4.095 -6.003 -7.509 1.00 0.00 C ATOM 274 O PHE A 22 -4.459 -6.430 -8.605 1.00 0.00 O ATOM 275 CB PHE A 22 -2.697 -3.956 -7.165 1.00 0.00 C ATOM 276 CG PHE A 22 -1.345 -3.359 -6.896 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.407 -3.253 -7.910 1.00 0.00 C ATOM 278 CD2 PHE A 22 -1.013 -2.904 -5.631 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.838 -2.705 -7.665 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.230 -2.355 -5.380 1.00 0.00 C ATOM 281 CZ PHE A 22 1.157 -2.254 -6.399 1.00 0.00 C ATOM 0 H PHE A 22 -2.226 -5.757 -9.333 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.276 -5.914 -6.388 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.102 -3.521 -8.079 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.374 -3.682 -6.355 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.651 -3.602 -8.902 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.734 -2.979 -4.831 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.561 -2.629 -8.463 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.476 -2.005 -4.388 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.129 -1.824 -6.206 1.00 0.00 H new ATOM 291 N LYS A 23 -4.892 -5.966 -6.447 1.00 0.00 N ATOM 292 CA LYS A 23 -6.271 -6.435 -6.508 1.00 0.00 C ATOM 293 C LYS A 23 -7.140 -5.467 -7.305 1.00 0.00 C ATOM 294 O LYS A 23 -7.843 -5.867 -8.234 1.00 0.00 O ATOM 295 CB LYS A 23 -6.838 -6.603 -5.097 1.00 0.00 C ATOM 296 CG LYS A 23 -6.252 -7.784 -4.342 1.00 0.00 C ATOM 297 CD LYS A 23 -6.928 -9.087 -4.735 1.00 0.00 C ATOM 298 CE LYS A 23 -8.198 -9.321 -3.931 1.00 0.00 C ATOM 299 NZ LYS A 23 -8.793 -10.657 -4.210 1.00 0.00 N ATOM 0 H LYS A 23 -4.606 -5.616 -5.533 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.277 -7.401 -7.012 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.652 -5.691 -4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.919 -6.724 -5.161 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.183 -7.852 -4.544 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.364 -7.624 -3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.168 -9.068 -5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.239 -9.917 -4.579 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.975 -9.238 -2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.925 -8.544 -4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.656 -10.778 -3.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.030 -10.728 -5.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.109 -11.400 -3.962 1.00 0.00 H new ATOM 313 N THR A 24 -7.087 -4.191 -6.936 1.00 0.00 N ATOM 314 CA THR A 24 -7.869 -3.166 -7.616 1.00 0.00 C ATOM 315 C THR A 24 -7.025 -1.928 -7.900 1.00 0.00 C ATOM 316 O THR A 24 -5.960 -1.742 -7.310 1.00 0.00 O ATOM 317 CB THR A 24 -9.099 -2.754 -6.786 1.00 0.00 C ATOM 318 OG1 THR A 24 -8.682 -2.206 -5.531 1.00 0.00 O ATOM 319 CG2 THR A 24 -10.012 -3.947 -6.545 1.00 0.00 C ATOM 0 H THR A 24 -6.511 -3.843 -6.170 1.00 0.00 H new ATOM 0 HA THR A 24 -8.204 -3.599 -8.559 1.00 0.00 H new ATOM 0 HB THR A 24 -9.652 -1.999 -7.346 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.470 -1.945 -5.010 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.874 -3.632 -5.957 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.351 -4.345 -7.502 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.466 -4.720 -6.004 1.00 0.00 H new ATOM 327 N LYS A 25 -7.506 -1.084 -8.806 1.00 0.00 N ATOM 328 CA LYS A 25 -6.798 0.138 -9.167 1.00 0.00 C ATOM 329 C LYS A 25 -6.418 0.935 -7.923 1.00 0.00 C ATOM 330 O LYS A 25 -5.249 1.261 -7.716 1.00 0.00 O ATOM 331 CB LYS A 25 -7.661 0.998 -10.093 1.00 0.00 C ATOM 332 CG LYS A 25 -7.459 0.695 -11.567 1.00 0.00 C ATOM 333 CD LYS A 25 -7.696 1.926 -12.427 1.00 0.00 C ATOM 334 CE LYS A 25 -7.276 1.688 -13.869 1.00 0.00 C ATOM 335 NZ LYS A 25 -8.295 0.904 -14.621 1.00 0.00 N ATOM 0 H LYS A 25 -8.385 -1.224 -9.304 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.884 -0.143 -9.690 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.711 0.848 -9.840 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.436 2.049 -9.913 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.446 0.327 -11.728 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.139 -0.100 -11.873 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.751 2.196 -12.394 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.138 2.769 -12.019 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.117 2.646 -14.364 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.324 1.158 -13.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.837 0.407 -15.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.737 0.210 -13.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.023 1.547 -14.992 1.00 0.00 H new ATOM 349 N SER A 26 -7.413 1.244 -7.097 1.00 0.00 N ATOM 350 CA SER A 26 -7.183 2.004 -5.875 1.00 0.00 C ATOM 351 C SER A 26 -5.829 1.656 -5.264 1.00 0.00 C ATOM 352 O SER A 26 -5.095 2.534 -4.811 1.00 0.00 O ATOM 353 CB SER A 26 -8.297 1.732 -4.862 1.00 0.00 C ATOM 354 OG SER A 26 -9.506 2.359 -5.253 1.00 0.00 O ATOM 0 H SER A 26 -8.386 0.979 -7.252 1.00 0.00 H new ATOM 0 HA SER A 26 -7.185 3.064 -6.131 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.454 0.657 -4.770 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.996 2.096 -3.880 1.00 0.00 H new ATOM 0 HG SER A 26 -10.202 2.169 -4.590 1.00 0.00 H new ATOM 360 N SER A 27 -5.505 0.367 -5.256 1.00 0.00 N ATOM 361 CA SER A 27 -4.241 -0.100 -4.698 1.00 0.00 C ATOM 362 C SER A 27 -3.089 0.173 -5.660 1.00 0.00 C ATOM 363 O SER A 27 -2.087 0.786 -5.289 1.00 0.00 O ATOM 364 CB SER A 27 -4.318 -1.597 -4.388 1.00 0.00 C ATOM 365 OG SER A 27 -5.157 -1.844 -3.273 1.00 0.00 O ATOM 0 H SER A 27 -6.100 -0.372 -5.629 1.00 0.00 H new ATOM 0 HA SER A 27 -4.056 0.446 -3.773 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.697 -2.133 -5.258 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.318 -1.982 -4.187 1.00 0.00 H new ATOM 0 HG SER A 27 -5.191 -2.807 -3.096 1.00 0.00 H new ATOM 371 N LEU A 28 -3.238 -0.287 -6.897 1.00 0.00 N ATOM 372 CA LEU A 28 -2.211 -0.094 -7.915 1.00 0.00 C ATOM 373 C LEU A 28 -1.830 1.379 -8.031 1.00 0.00 C ATOM 374 O LEU A 28 -0.668 1.745 -7.853 1.00 0.00 O ATOM 375 CB LEU A 28 -2.700 -0.614 -9.268 1.00 0.00 C ATOM 376 CG LEU A 28 -1.888 -0.178 -10.488 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.559 -0.916 -10.535 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.678 -0.416 -11.766 1.00 0.00 C ATOM 0 H LEU A 28 -4.061 -0.797 -7.220 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.327 -0.657 -7.615 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.710 -1.703 -9.234 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.731 -0.290 -9.408 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.685 0.890 -10.404 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.006 -0.593 -11.410 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.012 -0.695 -9.633 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.741 -1.989 -10.596 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.085 -0.100 -12.624 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.912 -1.477 -11.857 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.604 0.158 -11.734 1.00 0.00 H new ATOM 390 N ILE A 29 -2.816 2.218 -8.328 1.00 0.00 N ATOM 391 CA ILE A 29 -2.585 3.650 -8.464 1.00 0.00 C ATOM 392 C ILE A 29 -1.640 4.160 -7.381 1.00 0.00 C ATOM 393 O ILE A 29 -0.634 4.806 -7.674 1.00 0.00 O ATOM 394 CB ILE A 29 -3.904 4.443 -8.394 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.857 3.988 -9.501 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.631 5.936 -8.502 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.317 4.177 -9.156 1.00 0.00 C ATOM 0 H ILE A 29 -3.783 1.930 -8.479 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.130 3.804 -9.442 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.377 4.249 -7.431 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.633 4.542 -10.413 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.676 2.935 -9.715 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.573 6.483 -8.451 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.985 6.248 -7.681 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.139 6.148 -9.451 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.934 3.833 -9.986 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.557 3.601 -8.262 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.513 5.233 -8.971 1.00 0.00 H new ATOM 409 N CYS A 30 -1.970 3.864 -6.129 1.00 0.00 N ATOM 410 CA CYS A 30 -1.150 4.291 -5.000 1.00 0.00 C ATOM 411 C CYS A 30 0.311 3.910 -5.215 1.00 0.00 C ATOM 412 O CYS A 30 1.219 4.629 -4.796 1.00 0.00 O ATOM 413 CB CYS A 30 -1.667 3.667 -3.703 1.00 0.00 C ATOM 414 SG CYS A 30 -0.812 4.242 -2.216 1.00 0.00 S ATOM 0 H CYS A 30 -2.799 3.330 -5.870 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.216 5.376 -4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.730 3.886 -3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.569 2.583 -3.769 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.320 3.660 -1.171 1.00 0.00 H new ATOM 420 N HIS A 31 0.531 2.774 -5.869 1.00 0.00 N ATOM 421 CA HIS A 31 1.883 2.297 -6.139 1.00 0.00 C ATOM 422 C HIS A 31 2.438 2.927 -7.413 1.00 0.00 C ATOM 423 O HIS A 31 3.647 2.917 -7.646 1.00 0.00 O ATOM 424 CB HIS A 31 1.893 0.773 -6.264 1.00 0.00 C ATOM 425 CG HIS A 31 3.069 0.242 -7.024 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.055 -0.527 -6.444 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.413 0.373 -8.327 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.956 -0.846 -7.357 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.589 -0.312 -8.508 1.00 0.00 N ATOM 0 H HIS A 31 -0.209 2.167 -6.222 1.00 0.00 H new ATOM 0 HA HIS A 31 2.519 2.590 -5.303 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.888 0.335 -5.266 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.976 0.451 -6.758 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.085 -0.806 -5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.865 0.915 -9.083 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.841 -1.442 -7.190 1.00 0.00 H new ATOM 437 N ARG A 32 1.547 3.474 -8.233 1.00 0.00 N ATOM 438 CA ARG A 32 1.947 4.107 -9.484 1.00 0.00 C ATOM 439 C ARG A 32 2.469 5.519 -9.236 1.00 0.00 C ATOM 440 O ARG A 32 3.468 5.935 -9.824 1.00 0.00 O ATOM 441 CB ARG A 32 0.769 4.151 -10.458 1.00 0.00 C ATOM 442 CG ARG A 32 0.421 2.797 -11.055 1.00 0.00 C ATOM 443 CD ARG A 32 -0.462 2.941 -12.285 1.00 0.00 C ATOM 444 NE ARG A 32 0.320 3.172 -13.496 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.220 3.374 -14.693 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.538 3.373 -14.837 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.558 3.578 -15.748 1.00 0.00 N ATOM 0 H ARG A 32 0.543 3.492 -8.054 1.00 0.00 H new ATOM 0 HA ARG A 32 2.749 3.513 -9.922 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.105 4.546 -9.940 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.002 4.845 -11.265 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.337 2.270 -11.323 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.090 2.189 -10.308 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.062 2.040 -12.408 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.156 3.769 -12.138 1.00 0.00 H new ATOM 0 HE ARG A 32 1.337 3.179 -13.419 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.139 3.217 -14.028 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.951 3.528 -15.757 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.572 3.580 -15.641 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.142 3.733 -16.666 1.00 0.00 H new ATOM 461 N ARG A 33 1.787 6.252 -8.362 1.00 0.00 N ATOM 462 CA ARG A 33 2.180 7.618 -8.038 1.00 0.00 C ATOM 463 C ARG A 33 3.449 7.631 -7.190 1.00 0.00 C ATOM 464 O ARG A 33 4.294 8.515 -7.333 1.00 0.00 O ATOM 465 CB ARG A 33 1.051 8.334 -7.295 1.00 0.00 C ATOM 466 CG ARG A 33 1.043 8.071 -5.798 1.00 0.00 C ATOM 467 CD ARG A 33 0.079 8.998 -5.075 1.00 0.00 C ATOM 468 NE ARG A 33 -1.291 8.494 -5.104 1.00 0.00 N ATOM 469 CZ ARG A 33 -2.353 9.236 -4.813 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.204 10.509 -4.472 1.00 0.00 N ATOM 471 NH2 ARG A 33 -3.569 8.706 -4.862 1.00 0.00 N ATOM 0 H ARG A 33 0.959 5.922 -7.865 1.00 0.00 H new ATOM 0 HA ARG A 33 2.381 8.143 -8.972 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.138 9.407 -7.466 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.095 8.021 -7.715 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.762 7.035 -5.611 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.048 8.206 -5.398 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.399 9.118 -4.040 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.112 9.985 -5.535 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.440 7.519 -5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.272 10.921 -4.433 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.022 11.076 -4.249 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.689 7.727 -5.123 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.384 9.277 -4.638 1.00 0.00 H new ATOM 485 N SER A 34 3.576 6.645 -6.308 1.00 0.00 N ATOM 486 CA SER A 34 4.739 6.546 -5.435 1.00 0.00 C ATOM 487 C SER A 34 6.031 6.546 -6.247 1.00 0.00 C ATOM 488 O SER A 34 7.011 7.192 -5.876 1.00 0.00 O ATOM 489 CB SER A 34 4.659 5.275 -4.586 1.00 0.00 C ATOM 490 OG SER A 34 3.734 5.430 -3.523 1.00 0.00 O ATOM 0 H SER A 34 2.888 5.903 -6.179 1.00 0.00 H new ATOM 0 HA SER A 34 4.743 7.416 -4.778 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.361 4.434 -5.212 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.644 5.040 -4.184 1.00 0.00 H new ATOM 0 HG SER A 34 2.836 5.188 -3.833 1.00 0.00 H new ATOM 496 N HIS A 35 6.023 5.819 -7.360 1.00 0.00 N ATOM 497 CA HIS A 35 7.193 5.735 -8.227 1.00 0.00 C ATOM 498 C HIS A 35 7.878 7.093 -8.346 1.00 0.00 C ATOM 499 O HIS A 35 9.103 7.193 -8.258 1.00 0.00 O ATOM 500 CB HIS A 35 6.792 5.229 -9.613 1.00 0.00 C ATOM 501 CG HIS A 35 6.833 3.737 -9.741 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.001 3.008 -9.672 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.840 2.838 -9.933 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.725 1.724 -9.818 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.420 1.594 -9.978 1.00 0.00 N ATOM 0 H HIS A 35 5.220 5.280 -7.683 1.00 0.00 H new ATOM 0 HA HIS A 35 7.896 5.031 -7.782 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.785 5.577 -9.840 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.457 5.668 -10.357 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.933 3.399 -9.530 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.787 3.058 -10.032 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.444 0.918 -9.808 1.00 0.00 H new