USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 272 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 212 CYS SG : rot 138:sc= -1.04 USER MOD Set 1.2: A 239 CYS SG : rot -75:sc= 1.26 USER MOD Set 1.3: A 242 CYS SG : rot -173:sc= 0.986 USER MOD Set 2.1: A 199 CYS SG : rot -157:sc= -0.807 USER MOD Set 2.2: A 201 CYS SG : rot 79:sc= 1.45 USER MOD Set 2.3: A 206 TYR OH : rot 177:sc= 0.133 USER MOD Set 2.4: A 223 HIS :FLIP no HD1:sc= -0.255 F(o=0.04,f=0.69) USER MOD Set 2.5: A 226 CYS SG : rot 130:sc= 0.172 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 198 TYR OH : rot 180:sc= 0 USER MOD Single : A 202 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.24) USER MOD Single : A 203 GLN : amide:sc= 0.272 X(o=0.27,f=0) USER MOD Single : A 205 SER OG : rot 180:sc= 0 USER MOD Single : A 209 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 217 CYS SG : rot 140:sc= 0.106 USER MOD Single : A 218 SER OG : rot -42:sc= 0.166 USER MOD ----------------------------------------------------------------- ATOM 148 N THR A 197 -8.426 2.660 -8.624 1.00 0.00 N ATOM 149 CA THR A 197 -7.706 1.428 -8.281 1.00 0.00 C ATOM 150 C THR A 197 -6.177 1.561 -8.408 1.00 0.00 C ATOM 151 O THR A 197 -5.690 2.268 -9.290 1.00 0.00 O ATOM 152 CB THR A 197 -8.268 0.210 -9.023 1.00 0.00 C ATOM 153 OG1 THR A 197 -7.740 0.074 -10.323 1.00 0.00 O ATOM 154 CG2 THR A 197 -9.801 0.142 -9.074 1.00 0.00 C ATOM 0 HA THR A 197 -7.886 1.254 -7.220 1.00 0.00 H new ATOM 0 HB THR A 197 -7.937 -0.632 -8.416 1.00 0.00 H new ATOM 0 HG1 THR A 197 -8.128 -0.717 -10.753 1.00 0.00 H new ATOM 0 HG21 THR A 197 -10.108 -0.752 -9.618 1.00 0.00 H new ATOM 0 HG22 THR A 197 -10.197 0.103 -8.059 1.00 0.00 H new ATOM 0 HG23 THR A 197 -10.188 1.026 -9.581 1.00 0.00 H new ATOM 162 N TYR A 198 -5.405 0.911 -7.511 1.00 0.00 N ATOM 163 CA TYR A 198 -3.965 1.203 -7.428 1.00 0.00 C ATOM 164 C TYR A 198 -3.115 0.072 -6.835 1.00 0.00 C ATOM 165 O TYR A 198 -2.067 -0.223 -7.406 1.00 0.00 O ATOM 166 CB TYR A 198 -3.696 2.471 -6.601 1.00 0.00 C ATOM 167 CG TYR A 198 -4.633 3.668 -6.738 1.00 0.00 C ATOM 168 CD1 TYR A 198 -5.913 3.648 -6.143 1.00 0.00 C ATOM 169 CD2 TYR A 198 -4.209 4.821 -7.427 1.00 0.00 C ATOM 170 CE1 TYR A 198 -6.769 4.755 -6.243 1.00 0.00 C ATOM 171 CE2 TYR A 198 -5.055 5.940 -7.522 1.00 0.00 C ATOM 172 CZ TYR A 198 -6.341 5.909 -6.933 1.00 0.00 C ATOM 173 OH TYR A 198 -7.167 6.988 -7.026 1.00 0.00 O ATOM 0 H TYR A 198 -5.743 0.205 -6.857 1.00 0.00 H new ATOM 0 HA TYR A 198 -3.666 1.336 -8.468 1.00 0.00 H new ATOM 0 HB2 TYR A 198 -3.688 2.181 -5.550 1.00 0.00 H new ATOM 0 HB3 TYR A 198 -2.690 2.813 -6.845 1.00 0.00 H new ATOM 0 HD1 TYR A 198 -6.237 2.770 -5.604 1.00 0.00 H new ATOM 0 HD2 TYR A 198 -3.231 4.846 -7.884 1.00 0.00 H new ATOM 0 HE1 TYR A 198 -7.751 4.724 -5.794 1.00 0.00 H new ATOM 0 HE2 TYR A 198 -4.723 6.824 -8.045 1.00 0.00 H new ATOM 0 HH TYR A 198 -6.721 7.699 -7.532 1.00 0.00 H new ATOM 183 N CYS A 199 -3.539 -0.550 -5.715 1.00 0.00 N ATOM 184 CA CYS A 199 -2.981 -1.777 -5.147 1.00 0.00 C ATOM 185 C CYS A 199 -2.609 -2.835 -6.183 1.00 0.00 C ATOM 186 O CYS A 199 -3.040 -2.830 -7.336 1.00 0.00 O ATOM 187 CB CYS A 199 -4.060 -2.442 -4.267 1.00 0.00 C ATOM 188 SG CYS A 199 -5.659 -2.399 -5.019 1.00 0.00 S ATOM 0 H CYS A 199 -4.316 -0.187 -5.163 1.00 0.00 H new ATOM 0 HA CYS A 199 -2.081 -1.471 -4.613 1.00 0.00 H new ATOM 0 HB2 CYS A 199 -3.780 -3.477 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 199 -4.101 -1.937 -3.302 1.00 0.00 H new ATOM 0 HG CYS A 199 -6.573 -2.515 -4.102 1.00 0.00 H new ATOM 193 N LEU A 200 -1.918 -3.853 -5.669 1.00 0.00 N ATOM 194 CA LEU A 200 -1.666 -5.087 -6.394 1.00 0.00 C ATOM 195 C LEU A 200 -2.961 -5.900 -6.519 1.00 0.00 C ATOM 196 O LEU A 200 -2.962 -6.918 -7.208 1.00 0.00 O ATOM 197 CB LEU A 200 -0.572 -5.922 -5.700 1.00 0.00 C ATOM 198 CG LEU A 200 0.578 -5.106 -5.073 1.00 0.00 C ATOM 199 CD1 LEU A 200 1.550 -6.044 -4.348 1.00 0.00 C ATOM 200 CD2 LEU A 200 1.348 -4.273 -6.111 1.00 0.00 C ATOM 0 H LEU A 200 -1.517 -3.839 -4.731 1.00 0.00 H new ATOM 0 HA LEU A 200 -1.312 -4.831 -7.393 1.00 0.00 H new ATOM 0 HB2 LEU A 200 -1.037 -6.524 -4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 200 -0.150 -6.615 -6.428 1.00 0.00 H new ATOM 0 HG LEU A 200 0.125 -4.410 -4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 200 2.359 -5.461 -3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 200 1.020 -6.580 -3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 200 1.964 -6.759 -5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 200 2.145 -3.720 -5.615 1.00 0.00 H new ATOM 0 HD22 LEU A 200 1.779 -4.935 -6.862 1.00 0.00 H new ATOM 0 HD23 LEU A 200 0.666 -3.573 -6.594 1.00 0.00 H new ATOM 212 N CYS A 201 -4.054 -5.455 -5.868 1.00 0.00 N ATOM 213 CA CYS A 201 -5.352 -6.065 -5.986 1.00 0.00 C ATOM 214 C CYS A 201 -6.233 -5.336 -7.011 1.00 0.00 C ATOM 215 O CYS A 201 -7.275 -5.870 -7.390 1.00 0.00 O ATOM 216 CB CYS A 201 -5.979 -5.976 -4.608 1.00 0.00 C ATOM 217 SG CYS A 201 -5.150 -7.047 -3.401 1.00 0.00 S ATOM 0 H CYS A 201 -4.038 -4.650 -5.242 1.00 0.00 H new ATOM 0 HA CYS A 201 -5.260 -7.094 -6.333 1.00 0.00 H new ATOM 0 HB2 CYS A 201 -5.941 -4.944 -4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 201 -7.032 -6.252 -4.672 1.00 0.00 H new ATOM 0 HG CYS A 201 -4.048 -6.482 -3.004 1.00 0.00 H new ATOM 222 N HIS A 202 -5.814 -4.128 -7.426 1.00 0.00 N ATOM 223 CA HIS A 202 -6.537 -3.199 -8.295 1.00 0.00 C ATOM 224 C HIS A 202 -8.011 -3.021 -7.882 1.00 0.00 C ATOM 225 O HIS A 202 -8.919 -3.182 -8.697 1.00 0.00 O ATOM 226 CB HIS A 202 -6.283 -3.511 -9.783 1.00 0.00 C ATOM 227 CG HIS A 202 -6.673 -4.898 -10.236 1.00 0.00 C ATOM 228 ND1 HIS A 202 -7.941 -5.328 -10.551 1.00 0.00 N ATOM 229 CD2 HIS A 202 -5.834 -5.970 -10.392 1.00 0.00 C ATOM 230 CE1 HIS A 202 -7.863 -6.629 -10.880 1.00 0.00 C ATOM 231 NE2 HIS A 202 -6.596 -7.070 -10.800 1.00 0.00 N ATOM 0 H HIS A 202 -4.907 -3.757 -7.144 1.00 0.00 H new ATOM 0 HA HIS A 202 -6.125 -2.200 -8.152 1.00 0.00 H new ATOM 0 HB2 HIS A 202 -6.828 -2.785 -10.386 1.00 0.00 H new ATOM 0 HB3 HIS A 202 -5.223 -3.365 -9.990 1.00 0.00 H new ATOM 0 HD2 HIS A 202 -4.767 -5.966 -10.228 1.00 0.00 H new ATOM 0 HE1 HIS A 202 -8.706 -7.239 -11.170 1.00 0.00 H new ATOM 0 HE2 HIS A 202 -6.259 -8.013 -10.996 1.00 0.00 H new ATOM 239 N GLN A 203 -8.234 -2.677 -6.599 1.00 0.00 N ATOM 240 CA GLN A 203 -9.541 -2.405 -6.005 1.00 0.00 C ATOM 241 C GLN A 203 -9.317 -1.837 -4.602 1.00 0.00 C ATOM 242 O GLN A 203 -8.430 -2.306 -3.902 1.00 0.00 O ATOM 243 CB GLN A 203 -10.402 -3.687 -5.931 1.00 0.00 C ATOM 244 CG GLN A 203 -9.805 -4.807 -5.060 1.00 0.00 C ATOM 245 CD GLN A 203 -10.490 -6.147 -5.313 1.00 0.00 C ATOM 246 OE1 GLN A 203 -11.464 -6.488 -4.651 1.00 0.00 O ATOM 247 NE2 GLN A 203 -9.982 -6.917 -6.276 1.00 0.00 N ATOM 0 H GLN A 203 -7.472 -2.579 -5.928 1.00 0.00 H new ATOM 0 HA GLN A 203 -10.079 -1.689 -6.626 1.00 0.00 H new ATOM 0 HB2 GLN A 203 -11.386 -3.427 -5.542 1.00 0.00 H new ATOM 0 HB3 GLN A 203 -10.550 -4.069 -6.941 1.00 0.00 H new ATOM 0 HG2 GLN A 203 -8.739 -4.899 -5.267 1.00 0.00 H new ATOM 0 HG3 GLN A 203 -9.904 -4.541 -4.008 1.00 0.00 H new ATOM 0 HE21 GLN A 203 -9.170 -6.601 -6.807 1.00 0.00 H new ATOM 0 HE22 GLN A 203 -10.405 -7.822 -6.482 1.00 0.00 H new ATOM 256 N VAL A 204 -10.133 -0.865 -4.186 1.00 0.00 N ATOM 257 CA VAL A 204 -10.103 -0.227 -2.850 1.00 0.00 C ATOM 258 C VAL A 204 -11.479 -0.341 -2.152 1.00 0.00 C ATOM 259 O VAL A 204 -12.461 -0.735 -2.780 1.00 0.00 O ATOM 260 CB VAL A 204 -9.566 1.235 -2.901 1.00 0.00 C ATOM 261 CG1 VAL A 204 -8.845 1.630 -1.587 1.00 0.00 C ATOM 262 CG2 VAL A 204 -8.597 1.481 -4.073 1.00 0.00 C ATOM 0 H VAL A 204 -10.863 -0.480 -4.786 1.00 0.00 H new ATOM 0 HA VAL A 204 -9.388 -0.776 -2.238 1.00 0.00 H new ATOM 0 HB VAL A 204 -10.452 1.854 -3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 204 -8.486 2.656 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 204 -9.541 1.551 -0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 204 -8.000 0.961 -1.420 1.00 0.00 H new ATOM 0 HG21 VAL A 204 -8.258 2.517 -4.054 1.00 0.00 H new ATOM 0 HG22 VAL A 204 -7.738 0.817 -3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 204 -9.108 1.284 -5.015 1.00 0.00 H new ATOM 272 N SER A 205 -11.536 -0.011 -0.848 1.00 0.00 N ATOM 273 CA SER A 205 -12.702 -0.110 0.043 1.00 0.00 C ATOM 274 C SER A 205 -13.084 -1.564 0.393 1.00 0.00 C ATOM 275 O SER A 205 -14.177 -2.030 0.072 1.00 0.00 O ATOM 276 CB SER A 205 -13.868 0.751 -0.472 1.00 0.00 C ATOM 277 OG SER A 205 -14.869 0.865 0.518 1.00 0.00 O ATOM 0 H SER A 205 -10.718 0.354 -0.361 1.00 0.00 H new ATOM 0 HA SER A 205 -12.415 0.314 1.005 1.00 0.00 H new ATOM 0 HB2 SER A 205 -13.504 1.741 -0.746 1.00 0.00 H new ATOM 0 HB3 SER A 205 -14.288 0.305 -1.373 1.00 0.00 H new ATOM 0 HG SER A 205 -15.604 1.417 0.178 1.00 0.00 H new ATOM 283 N TYR A 206 -12.148 -2.277 1.038 1.00 0.00 N ATOM 284 CA TYR A 206 -12.224 -3.689 1.421 1.00 0.00 C ATOM 285 C TYR A 206 -11.147 -3.934 2.490 1.00 0.00 C ATOM 286 O TYR A 206 -9.949 -3.890 2.206 1.00 0.00 O ATOM 287 CB TYR A 206 -12.055 -4.642 0.210 1.00 0.00 C ATOM 288 CG TYR A 206 -10.692 -4.654 -0.480 1.00 0.00 C ATOM 289 CD1 TYR A 206 -10.100 -3.441 -0.861 1.00 0.00 C ATOM 290 CD2 TYR A 206 -9.977 -5.857 -0.685 1.00 0.00 C ATOM 291 CE1 TYR A 206 -8.787 -3.402 -1.314 1.00 0.00 C ATOM 292 CE2 TYR A 206 -8.679 -5.831 -1.243 1.00 0.00 C ATOM 293 CZ TYR A 206 -8.073 -4.586 -1.538 1.00 0.00 C ATOM 294 OH TYR A 206 -6.821 -4.458 -2.062 1.00 0.00 O ATOM 0 H TYR A 206 -11.265 -1.854 1.322 1.00 0.00 H new ATOM 0 HA TYR A 206 -13.215 -3.907 1.820 1.00 0.00 H new ATOM 0 HB2 TYR A 206 -12.274 -5.656 0.544 1.00 0.00 H new ATOM 0 HB3 TYR A 206 -12.808 -4.382 -0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 206 -10.671 -2.526 -0.802 1.00 0.00 H new ATOM 0 HD2 TYR A 206 -10.426 -6.801 -0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 206 -8.312 -2.449 -1.495 1.00 0.00 H new ATOM 0 HE2 TYR A 206 -8.154 -6.753 -1.443 1.00 0.00 H new ATOM 0 HH TYR A 206 -6.402 -5.342 -2.129 1.00 0.00 H new ATOM 304 N GLY A 207 -11.576 -4.143 3.741 1.00 0.00 N ATOM 305 CA GLY A 207 -10.697 -4.154 4.889 1.00 0.00 C ATOM 306 C GLY A 207 -10.085 -2.772 5.116 1.00 0.00 C ATOM 307 O GLY A 207 -10.478 -1.766 4.524 1.00 0.00 O ATOM 0 H GLY A 207 -12.555 -4.310 3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 207 -11.252 -4.461 5.775 1.00 0.00 H new ATOM 0 HA3 GLY A 207 -9.905 -4.888 4.739 1.00 0.00 H new ATOM 311 N GLU A 208 -9.100 -2.769 6.002 1.00 0.00 N ATOM 312 CA GLU A 208 -8.199 -1.643 6.254 1.00 0.00 C ATOM 313 C GLU A 208 -7.187 -1.445 5.106 1.00 0.00 C ATOM 314 O GLU A 208 -6.984 -2.328 4.270 1.00 0.00 O ATOM 315 CB GLU A 208 -7.517 -1.812 7.625 1.00 0.00 C ATOM 316 CG GLU A 208 -6.679 -3.094 7.755 1.00 0.00 C ATOM 317 CD GLU A 208 -6.005 -3.242 9.126 1.00 0.00 C ATOM 318 OE1 GLU A 208 -5.655 -2.205 9.731 1.00 0.00 O ATOM 319 OE2 GLU A 208 -5.838 -4.409 9.546 1.00 0.00 O ATOM 0 H GLU A 208 -8.895 -3.578 6.589 1.00 0.00 H new ATOM 0 HA GLU A 208 -8.789 -0.727 6.286 1.00 0.00 H new ATOM 0 HB2 GLU A 208 -6.875 -0.951 7.808 1.00 0.00 H new ATOM 0 HB3 GLU A 208 -8.282 -1.810 8.402 1.00 0.00 H new ATOM 0 HG2 GLU A 208 -7.319 -3.958 7.577 1.00 0.00 H new ATOM 0 HG3 GLU A 208 -5.914 -3.100 6.979 1.00 0.00 H new ATOM 326 N MET A 209 -6.547 -0.267 5.082 1.00 0.00 N ATOM 327 CA MET A 209 -5.707 0.228 3.987 1.00 0.00 C ATOM 328 C MET A 209 -4.451 0.906 4.535 1.00 0.00 C ATOM 329 O MET A 209 -4.461 1.423 5.653 1.00 0.00 O ATOM 330 CB MET A 209 -6.510 1.246 3.153 1.00 0.00 C ATOM 331 CG MET A 209 -7.694 0.639 2.382 1.00 0.00 C ATOM 332 SD MET A 209 -9.337 0.903 3.100 1.00 0.00 S ATOM 333 CE MET A 209 -9.568 2.662 2.733 1.00 0.00 C ATOM 0 H MET A 209 -6.604 0.392 5.858 1.00 0.00 H new ATOM 0 HA MET A 209 -5.407 -0.616 3.366 1.00 0.00 H new ATOM 0 HB2 MET A 209 -6.885 2.026 3.816 1.00 0.00 H new ATOM 0 HB3 MET A 209 -5.838 1.727 2.443 1.00 0.00 H new ATOM 0 HG2 MET A 209 -7.692 1.049 1.372 1.00 0.00 H new ATOM 0 HG3 MET A 209 -7.529 -0.434 2.290 1.00 0.00 H new ATOM 0 HE1 MET A 209 -10.537 2.988 3.110 1.00 0.00 H new ATOM 0 HE2 MET A 209 -8.779 3.241 3.213 1.00 0.00 H new ATOM 0 HE3 MET A 209 -9.527 2.817 1.655 1.00 0.00 H new ATOM 343 N ILE A 210 -3.389 0.945 3.715 1.00 0.00 N ATOM 344 CA ILE A 210 -2.152 1.651 4.021 1.00 0.00 C ATOM 345 C ILE A 210 -1.799 2.490 2.786 1.00 0.00 C ATOM 346 O ILE A 210 -2.674 3.120 2.190 1.00 0.00 O ATOM 347 CB ILE A 210 -1.076 0.669 4.588 1.00 0.00 C ATOM 348 CG1 ILE A 210 0.134 1.331 5.295 1.00 0.00 C ATOM 349 CG2 ILE A 210 -0.576 -0.434 3.636 1.00 0.00 C ATOM 350 CD1 ILE A 210 -0.246 2.191 6.505 1.00 0.00 C ATOM 0 H ILE A 210 -3.374 0.477 2.809 1.00 0.00 H new ATOM 0 HA ILE A 210 -2.239 2.363 4.842 1.00 0.00 H new ATOM 0 HB ILE A 210 -1.681 0.177 5.349 1.00 0.00 H new ATOM 0 HG12 ILE A 210 0.824 0.552 5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 210 0.668 1.951 4.575 1.00 0.00 H new ATOM 0 HG21 ILE A 210 0.166 -1.047 4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 210 -1.415 -1.059 3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 210 -0.125 0.023 2.755 1.00 0.00 H new ATOM 0 HD11 ILE A 210 0.655 2.619 6.944 1.00 0.00 H new ATOM 0 HD12 ILE A 210 -0.911 2.994 6.186 1.00 0.00 H new ATOM 0 HD13 ILE A 210 -0.753 1.573 7.246 1.00 0.00 H new ATOM 362 N GLY A 211 -0.522 2.533 2.437 1.00 0.00 N ATOM 363 CA GLY A 211 0.055 3.414 1.447 1.00 0.00 C ATOM 364 C GLY A 211 1.491 3.778 1.764 1.00 0.00 C ATOM 365 O GLY A 211 1.811 4.176 2.883 1.00 0.00 O ATOM 0 H GLY A 211 0.172 1.919 2.863 1.00 0.00 H new ATOM 0 HA2 GLY A 211 0.012 2.935 0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 211 -0.542 4.324 1.382 1.00 0.00 H new ATOM 369 N CYS A 212 2.337 3.624 0.739 1.00 0.00 N ATOM 370 CA CYS A 212 3.758 3.941 0.798 1.00 0.00 C ATOM 371 C CYS A 212 3.899 5.442 1.062 1.00 0.00 C ATOM 372 O CYS A 212 3.385 6.254 0.294 1.00 0.00 O ATOM 373 CB CYS A 212 4.501 3.501 -0.476 1.00 0.00 C ATOM 374 SG CYS A 212 6.250 4.002 -0.351 1.00 0.00 S ATOM 0 H CYS A 212 2.042 3.268 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 212 4.225 3.384 1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 212 4.427 2.421 -0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 212 4.042 3.955 -1.354 1.00 0.00 H new ATOM 0 HG CYS A 212 7.009 3.040 -0.786 1.00 0.00 H new ATOM 379 N ASP A 213 4.608 5.783 2.148 1.00 0.00 N ATOM 380 CA ASP A 213 4.854 7.151 2.592 1.00 0.00 C ATOM 381 C ASP A 213 5.712 7.973 1.608 1.00 0.00 C ATOM 382 O ASP A 213 5.996 9.134 1.895 1.00 0.00 O ATOM 383 CB ASP A 213 5.490 7.120 3.992 1.00 0.00 C ATOM 384 CG ASP A 213 4.545 6.624 5.095 1.00 0.00 C ATOM 385 OD1 ASP A 213 4.092 5.462 5.006 1.00 0.00 O ATOM 386 OD2 ASP A 213 4.335 7.399 6.053 1.00 0.00 O ATOM 0 H ASP A 213 5.037 5.087 2.757 1.00 0.00 H new ATOM 0 HA ASP A 213 3.892 7.661 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 213 6.370 6.478 3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 213 5.834 8.123 4.246 1.00 0.00 H new ATOM 391 N ASP A 214 6.142 7.395 0.472 1.00 0.00 N ATOM 392 CA ASP A 214 6.734 8.120 -0.644 1.00 0.00 C ATOM 393 C ASP A 214 5.613 8.939 -1.312 1.00 0.00 C ATOM 394 O ASP A 214 4.691 8.335 -1.866 1.00 0.00 O ATOM 395 CB ASP A 214 7.335 7.095 -1.620 1.00 0.00 C ATOM 396 CG ASP A 214 7.896 7.695 -2.911 1.00 0.00 C ATOM 397 OD1 ASP A 214 8.256 8.894 -2.899 1.00 0.00 O ATOM 398 OD2 ASP A 214 7.954 6.929 -3.897 1.00 0.00 O ATOM 0 H ASP A 214 6.082 6.390 0.310 1.00 0.00 H new ATOM 0 HA ASP A 214 7.527 8.795 -0.322 1.00 0.00 H new ATOM 0 HB2 ASP A 214 8.132 6.553 -1.111 1.00 0.00 H new ATOM 0 HB3 ASP A 214 6.567 6.366 -1.878 1.00 0.00 H new ATOM 403 N PRO A 215 5.665 10.289 -1.289 1.00 0.00 N ATOM 404 CA PRO A 215 4.638 11.143 -1.887 1.00 0.00 C ATOM 405 C PRO A 215 4.753 11.240 -3.418 1.00 0.00 C ATOM 406 O PRO A 215 4.047 12.035 -4.037 1.00 0.00 O ATOM 407 CB PRO A 215 4.828 12.503 -1.208 1.00 0.00 C ATOM 408 CG PRO A 215 6.343 12.565 -1.025 1.00 0.00 C ATOM 409 CD PRO A 215 6.707 11.117 -0.696 1.00 0.00 C ATOM 0 HA PRO A 215 3.639 10.736 -1.728 1.00 0.00 H new ATOM 0 HB2 PRO A 215 4.459 13.321 -1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 215 4.300 12.560 -0.256 1.00 0.00 H new ATOM 0 HG2 PRO A 215 6.845 12.913 -1.928 1.00 0.00 H new ATOM 0 HG3 PRO A 215 6.625 13.245 -0.221 1.00 0.00 H new ATOM 0 HD2 PRO A 215 7.686 10.860 -1.102 1.00 0.00 H new ATOM 0 HD3 PRO A 215 6.759 10.964 0.382 1.00 0.00 H new ATOM 417 N ASP A 216 5.619 10.414 -4.018 1.00 0.00 N ATOM 418 CA ASP A 216 5.811 10.272 -5.454 1.00 0.00 C ATOM 419 C ASP A 216 5.614 8.805 -5.874 1.00 0.00 C ATOM 420 O ASP A 216 5.846 8.470 -7.036 1.00 0.00 O ATOM 421 CB ASP A 216 7.195 10.838 -5.825 1.00 0.00 C ATOM 422 CG ASP A 216 7.382 11.029 -7.333 1.00 0.00 C ATOM 423 OD1 ASP A 216 6.583 11.797 -7.915 1.00 0.00 O ATOM 424 OD2 ASP A 216 8.331 10.424 -7.879 1.00 0.00 O ATOM 0 H ASP A 216 6.232 9.799 -3.482 1.00 0.00 H new ATOM 0 HA ASP A 216 5.065 10.843 -6.006 1.00 0.00 H new ATOM 0 HB2 ASP A 216 7.336 11.795 -5.323 1.00 0.00 H new ATOM 0 HB3 ASP A 216 7.968 10.166 -5.451 1.00 0.00 H new ATOM 429 N CYS A 217 5.145 7.929 -4.961 1.00 0.00 N ATOM 430 CA CYS A 217 4.746 6.573 -5.310 1.00 0.00 C ATOM 431 C CYS A 217 3.602 6.621 -6.332 1.00 0.00 C ATOM 432 O CYS A 217 2.590 7.290 -6.121 1.00 0.00 O ATOM 433 CB CYS A 217 4.317 5.826 -4.049 1.00 0.00 C ATOM 434 SG CYS A 217 3.998 4.078 -4.414 1.00 0.00 S ATOM 0 H CYS A 217 5.037 8.151 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 217 5.587 6.043 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 217 5.095 5.908 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 217 3.419 6.286 -3.636 1.00 0.00 H new ATOM 0 HG CYS A 217 4.457 3.342 -3.446 1.00 0.00 H new ATOM 440 N SER A 218 3.775 5.873 -7.426 1.00 0.00 N ATOM 441 CA SER A 218 2.876 5.820 -8.587 1.00 0.00 C ATOM 442 C SER A 218 1.564 5.055 -8.311 1.00 0.00 C ATOM 443 O SER A 218 0.743 4.871 -9.209 1.00 0.00 O ATOM 444 CB SER A 218 3.654 5.204 -9.757 1.00 0.00 C ATOM 445 OG SER A 218 3.009 5.454 -10.987 1.00 0.00 O ATOM 0 H SER A 218 4.582 5.259 -7.533 1.00 0.00 H new ATOM 0 HA SER A 218 2.559 6.834 -8.830 1.00 0.00 H new ATOM 0 HB2 SER A 218 4.663 5.615 -9.783 1.00 0.00 H new ATOM 0 HB3 SER A 218 3.751 4.129 -9.606 1.00 0.00 H new ATOM 0 HG SER A 218 2.043 5.327 -10.882 1.00 0.00 H new ATOM 451 N ILE A 219 1.365 4.602 -7.065 1.00 0.00 N ATOM 452 CA ILE A 219 0.245 3.778 -6.610 1.00 0.00 C ATOM 453 C ILE A 219 -0.349 4.366 -5.316 1.00 0.00 C ATOM 454 O ILE A 219 -1.566 4.335 -5.149 1.00 0.00 O ATOM 455 CB ILE A 219 0.748 2.316 -6.468 1.00 0.00 C ATOM 456 CG1 ILE A 219 0.806 1.644 -7.861 1.00 0.00 C ATOM 457 CG2 ILE A 219 -0.112 1.511 -5.484 1.00 0.00 C ATOM 458 CD1 ILE A 219 1.443 0.247 -7.872 1.00 0.00 C ATOM 0 H ILE A 219 2.018 4.814 -6.310 1.00 0.00 H new ATOM 0 HA ILE A 219 -0.573 3.774 -7.331 1.00 0.00 H new ATOM 0 HB ILE A 219 1.755 2.336 -6.051 1.00 0.00 H new ATOM 0 HG12 ILE A 219 -0.207 1.570 -8.256 1.00 0.00 H new ATOM 0 HG13 ILE A 219 1.366 2.289 -8.538 1.00 0.00 H new ATOM 0 HG21 ILE A 219 0.273 0.494 -5.413 1.00 0.00 H new ATOM 0 HG22 ILE A 219 -0.078 1.982 -4.501 1.00 0.00 H new ATOM 0 HG23 ILE A 219 -1.143 1.485 -5.838 1.00 0.00 H new ATOM 0 HD11 ILE A 219 1.441 -0.146 -8.889 1.00 0.00 H new ATOM 0 HD12 ILE A 219 2.469 0.312 -7.510 1.00 0.00 H new ATOM 0 HD13 ILE A 219 0.872 -0.418 -7.225 1.00 0.00 H new ATOM 470 N GLU A 220 0.492 4.958 -4.453 1.00 0.00 N ATOM 471 CA GLU A 220 0.140 5.752 -3.267 1.00 0.00 C ATOM 472 C GLU A 220 -0.445 4.961 -2.081 1.00 0.00 C ATOM 473 O GLU A 220 -0.105 5.264 -0.940 1.00 0.00 O ATOM 474 CB GLU A 220 -0.698 6.986 -3.686 1.00 0.00 C ATOM 475 CG GLU A 220 -2.143 7.093 -3.157 1.00 0.00 C ATOM 476 CD GLU A 220 -2.230 7.524 -1.685 1.00 0.00 C ATOM 477 OE1 GLU A 220 -1.609 8.556 -1.344 1.00 0.00 O ATOM 478 OE2 GLU A 220 -2.940 6.827 -0.927 1.00 0.00 O ATOM 0 H GLU A 220 1.502 4.890 -4.574 1.00 0.00 H new ATOM 0 HA GLU A 220 1.079 6.106 -2.843 1.00 0.00 H new ATOM 0 HB2 GLU A 220 -0.159 7.879 -3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 220 -0.738 7.008 -4.775 1.00 0.00 H new ATOM 0 HG2 GLU A 220 -2.693 7.808 -3.769 1.00 0.00 H new ATOM 0 HG3 GLU A 220 -2.636 6.128 -3.274 1.00 0.00 H new ATOM 485 N TRP A 221 -1.268 3.937 -2.338 1.00 0.00 N ATOM 486 CA TRP A 221 -2.001 3.135 -1.361 1.00 0.00 C ATOM 487 C TRP A 221 -1.810 1.652 -1.697 1.00 0.00 C ATOM 488 O TRP A 221 -1.681 1.265 -2.857 1.00 0.00 O ATOM 489 CB TRP A 221 -3.479 3.542 -1.325 1.00 0.00 C ATOM 490 CG TRP A 221 -4.395 2.558 -1.929 1.00 0.00 C ATOM 491 CD1 TRP A 221 -4.773 2.538 -3.212 1.00 0.00 C ATOM 492 CD2 TRP A 221 -4.924 1.361 -1.310 1.00 0.00 C ATOM 493 NE1 TRP A 221 -5.452 1.361 -3.458 1.00 0.00 N ATOM 494 CE2 TRP A 221 -5.566 0.592 -2.315 1.00 0.00 C ATOM 495 CE3 TRP A 221 -4.854 0.830 -0.007 1.00 0.00 C ATOM 496 CZ2 TRP A 221 -6.134 -0.657 -2.029 1.00 0.00 C ATOM 497 CZ3 TRP A 221 -5.450 -0.404 0.284 1.00 0.00 C ATOM 498 CH2 TRP A 221 -6.075 -1.156 -0.717 1.00 0.00 C ATOM 0 H TRP A 221 -1.448 3.631 -3.294 1.00 0.00 H new ATOM 0 HA TRP A 221 -1.610 3.313 -0.359 1.00 0.00 H new ATOM 0 HB2 TRP A 221 -3.773 3.706 -0.288 1.00 0.00 H new ATOM 0 HB3 TRP A 221 -3.594 4.494 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 221 -4.579 3.315 -3.937 1.00 0.00 H new ATOM 0 HE1 TRP A 221 -5.823 1.093 -4.369 1.00 0.00 H new ATOM 0 HE3 TRP A 221 -4.339 1.376 0.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 221 -6.612 -1.230 -2.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 221 -5.427 -0.781 1.296 1.00 0.00 H new ATOM 0 HH2 TRP A 221 -6.510 -2.116 -0.482 1.00 0.00 H new ATOM 509 N PHE A 222 -1.817 0.820 -0.657 1.00 0.00 N ATOM 510 CA PHE A 222 -1.598 -0.617 -0.761 1.00 0.00 C ATOM 511 C PHE A 222 -2.412 -1.284 0.327 1.00 0.00 C ATOM 512 O PHE A 222 -2.617 -0.723 1.401 1.00 0.00 O ATOM 513 CB PHE A 222 -0.117 -0.963 -0.550 1.00 0.00 C ATOM 514 CG PHE A 222 0.808 -0.459 -1.637 1.00 0.00 C ATOM 515 CD1 PHE A 222 1.266 0.870 -1.597 1.00 0.00 C ATOM 516 CD2 PHE A 222 1.171 -1.294 -2.710 1.00 0.00 C ATOM 517 CE1 PHE A 222 2.048 1.383 -2.638 1.00 0.00 C ATOM 518 CE2 PHE A 222 1.986 -0.793 -3.738 1.00 0.00 C ATOM 519 CZ PHE A 222 2.418 0.543 -3.700 1.00 0.00 C ATOM 0 H PHE A 222 -1.979 1.135 0.300 1.00 0.00 H new ATOM 0 HA PHE A 222 -1.894 -0.959 -1.753 1.00 0.00 H new ATOM 0 HB2 PHE A 222 0.207 -0.550 0.405 1.00 0.00 H new ATOM 0 HB3 PHE A 222 -0.017 -2.046 -0.479 1.00 0.00 H new ATOM 0 HD1 PHE A 222 1.012 1.499 -0.757 1.00 0.00 H new ATOM 0 HD2 PHE A 222 0.824 -2.316 -2.743 1.00 0.00 H new ATOM 0 HE1 PHE A 222 2.364 2.416 -2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 222 2.280 -1.434 -4.556 1.00 0.00 H new ATOM 0 HZ PHE A 222 3.040 0.927 -4.495 1.00 0.00 H new ATOM 529 N HIS A 223 -2.869 -2.496 0.035 1.00 0.00 N ATOM 530 CA HIS A 223 -3.635 -3.277 0.982 1.00 0.00 C ATOM 531 C HIS A 223 -2.738 -3.814 2.098 1.00 0.00 C ATOM 532 O HIS A 223 -1.565 -4.115 1.888 1.00 0.00 O ATOM 533 CB HIS A 223 -4.301 -4.384 0.178 1.00 0.00 C ATOM 534 CG HIS A 223 -5.411 -5.146 0.830 1.00 0.00 C ATOM 535 ND1 HIS A 223 -6.282 -4.691 1.777 1.00 0.00 N flip ATOM 536 CD2 HIS A 223 -5.766 -6.435 0.443 1.00 0.00 C flip ATOM 537 CE1 HIS A 223 -7.162 -5.719 2.010 1.00 0.00 C flip ATOM 538 NE2 HIS A 223 -6.825 -6.747 1.209 1.00 0.00 N flip ATOM 0 H HIS A 223 -2.717 -2.958 -0.862 1.00 0.00 H new ATOM 0 HA HIS A 223 -4.391 -2.676 1.487 1.00 0.00 H new ATOM 0 HB2 HIS A 223 -4.690 -3.944 -0.740 1.00 0.00 H new ATOM 0 HB3 HIS A 223 -3.530 -5.098 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 223 -5.294 -7.050 -0.309 1.00 0.00 H new ATOM 0 HE1 HIS A 223 -7.982 -5.705 2.713 1.00 0.00 H new ATOM 0 HE2 HIS A 223 -7.310 -7.644 1.186 1.00 0.00 H new ATOM 546 N PHE A 224 -3.338 -3.982 3.275 1.00 0.00 N ATOM 547 CA PHE A 224 -2.776 -4.705 4.417 1.00 0.00 C ATOM 548 C PHE A 224 -2.487 -6.190 4.120 1.00 0.00 C ATOM 549 O PHE A 224 -1.899 -6.860 4.965 1.00 0.00 O ATOM 550 CB PHE A 224 -3.721 -4.565 5.622 1.00 0.00 C ATOM 551 CG PHE A 224 -3.285 -3.526 6.636 1.00 0.00 C ATOM 552 CD1 PHE A 224 -3.348 -2.153 6.325 1.00 0.00 C ATOM 553 CD2 PHE A 224 -2.865 -3.931 7.918 1.00 0.00 C ATOM 554 CE1 PHE A 224 -3.010 -1.197 7.298 1.00 0.00 C ATOM 555 CE2 PHE A 224 -2.527 -2.972 8.886 1.00 0.00 C ATOM 556 CZ PHE A 224 -2.601 -1.605 8.577 1.00 0.00 C ATOM 0 H PHE A 224 -4.265 -3.604 3.468 1.00 0.00 H new ATOM 0 HA PHE A 224 -1.810 -4.254 4.642 1.00 0.00 H new ATOM 0 HB2 PHE A 224 -4.717 -4.308 5.261 1.00 0.00 H new ATOM 0 HB3 PHE A 224 -3.802 -5.531 6.120 1.00 0.00 H new ATOM 0 HD1 PHE A 224 -3.656 -1.836 5.340 1.00 0.00 H new ATOM 0 HD2 PHE A 224 -2.803 -4.982 8.157 1.00 0.00 H new ATOM 0 HE1 PHE A 224 -3.065 -0.145 7.061 1.00 0.00 H new ATOM 0 HE2 PHE A 224 -2.210 -3.286 9.869 1.00 0.00 H new ATOM 0 HZ PHE A 224 -2.343 -0.868 9.323 1.00 0.00 H new ATOM 566 N ALA A 225 -2.839 -6.698 2.930 1.00 0.00 N ATOM 567 CA ALA A 225 -2.454 -8.013 2.443 1.00 0.00 C ATOM 568 C ALA A 225 -1.690 -7.948 1.109 1.00 0.00 C ATOM 569 O ALA A 225 -1.241 -8.988 0.629 1.00 0.00 O ATOM 570 CB ALA A 225 -3.686 -8.921 2.376 1.00 0.00 C ATOM 0 H ALA A 225 -3.417 -6.182 2.266 1.00 0.00 H new ATOM 0 HA ALA A 225 -1.750 -8.448 3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 225 -3.393 -9.905 2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 225 -4.121 -9.018 3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 225 -4.422 -8.487 1.699 1.00 0.00 H new ATOM 576 N CYS A 226 -1.490 -6.749 0.530 1.00 0.00 N ATOM 577 CA CYS A 226 -0.555 -6.540 -0.576 1.00 0.00 C ATOM 578 C CYS A 226 0.909 -6.615 -0.094 1.00 0.00 C ATOM 579 O CYS A 226 1.819 -6.613 -0.921 1.00 0.00 O ATOM 580 CB CYS A 226 -0.834 -5.201 -1.245 1.00 0.00 C ATOM 581 SG CYS A 226 -2.185 -5.319 -2.451 1.00 0.00 S ATOM 0 H CYS A 226 -1.976 -5.901 0.821 1.00 0.00 H new ATOM 0 HA CYS A 226 -0.702 -7.337 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 226 -1.088 -4.461 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 226 0.069 -4.849 -1.744 1.00 0.00 H new ATOM 0 HG CYS A 226 -3.050 -4.375 -2.228 1.00 0.00 H new ATOM 587 N VAL A 227 1.125 -6.696 1.229 1.00 0.00 N ATOM 588 CA VAL A 227 2.417 -6.793 1.913 1.00 0.00 C ATOM 589 C VAL A 227 2.410 -7.876 3.011 1.00 0.00 C ATOM 590 O VAL A 227 3.469 -8.292 3.480 1.00 0.00 O ATOM 591 CB VAL A 227 2.810 -5.397 2.449 1.00 0.00 C ATOM 592 CG1 VAL A 227 1.663 -4.761 3.252 1.00 0.00 C ATOM 593 CG2 VAL A 227 4.110 -5.406 3.275 1.00 0.00 C ATOM 0 H VAL A 227 0.348 -6.695 1.889 1.00 0.00 H new ATOM 0 HA VAL A 227 3.177 -7.114 1.201 1.00 0.00 H new ATOM 0 HB VAL A 227 3.003 -4.784 1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 227 1.972 -3.781 3.614 1.00 0.00 H new ATOM 0 HG12 VAL A 227 0.788 -4.652 2.612 1.00 0.00 H new ATOM 0 HG13 VAL A 227 1.415 -5.399 4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 227 4.328 -4.396 3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 227 3.990 -6.066 4.134 1.00 0.00 H new ATOM 0 HG23 VAL A 227 4.932 -5.763 2.655 1.00 0.00 H new ATOM 603 N GLY A 228 1.222 -8.357 3.391 1.00 0.00 N ATOM 604 CA GLY A 228 1.025 -9.322 4.467 1.00 0.00 C ATOM 605 C GLY A 228 1.180 -8.702 5.862 1.00 0.00 C ATOM 606 O GLY A 228 1.748 -9.344 6.744 1.00 0.00 O ATOM 0 H GLY A 228 0.350 -8.075 2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 228 0.031 -9.760 4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 228 1.742 -10.135 4.355 1.00 0.00 H new ATOM 610 N LEU A 229 0.716 -7.455 6.049 1.00 0.00 N ATOM 611 CA LEU A 229 0.723 -6.769 7.346 1.00 0.00 C ATOM 612 C LEU A 229 -0.238 -7.464 8.319 1.00 0.00 C ATOM 613 O LEU A 229 -1.456 -7.393 8.157 1.00 0.00 O ATOM 614 CB LEU A 229 0.337 -5.285 7.190 1.00 0.00 C ATOM 615 CG LEU A 229 1.493 -4.366 6.752 1.00 0.00 C ATOM 616 CD1 LEU A 229 0.915 -3.026 6.270 1.00 0.00 C ATOM 617 CD2 LEU A 229 2.516 -4.110 7.868 1.00 0.00 C ATOM 0 H LEU A 229 0.322 -6.892 5.295 1.00 0.00 H new ATOM 0 HA LEU A 229 1.735 -6.817 7.749 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -0.469 -5.207 6.460 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -0.058 -4.924 8.140 1.00 0.00 H new ATOM 0 HG LEU A 229 2.024 -4.876 5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 229 1.728 -2.370 5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 229 0.246 -3.200 5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 229 0.361 -2.556 7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 229 3.305 -3.456 7.496 1.00 0.00 H new ATOM 0 HD22 LEU A 229 2.020 -3.635 8.714 1.00 0.00 H new ATOM 0 HD23 LEU A 229 2.951 -5.057 8.187 1.00 0.00 H new ATOM 746 N TRP A 237 6.271 3.897 6.301 1.00 0.00 N ATOM 747 CA TRP A 237 6.134 2.585 5.668 1.00 0.00 C ATOM 748 C TRP A 237 6.454 2.697 4.169 1.00 0.00 C ATOM 749 O TRP A 237 6.389 3.777 3.580 1.00 0.00 O ATOM 750 CB TRP A 237 4.730 2.017 5.925 1.00 0.00 C ATOM 751 CG TRP A 237 4.437 0.662 5.334 1.00 0.00 C ATOM 752 CD1 TRP A 237 4.766 -0.537 5.868 1.00 0.00 C ATOM 753 CD2 TRP A 237 3.810 0.347 4.051 1.00 0.00 C ATOM 754 NE1 TRP A 237 4.386 -1.556 5.017 1.00 0.00 N ATOM 755 CE2 TRP A 237 3.808 -1.065 3.866 1.00 0.00 C ATOM 756 CE3 TRP A 237 3.302 1.127 2.996 1.00 0.00 C ATOM 757 CZ2 TRP A 237 3.319 -1.663 2.692 1.00 0.00 C ATOM 758 CZ3 TRP A 237 2.822 0.538 1.810 1.00 0.00 C ATOM 759 CH2 TRP A 237 2.797 -0.856 1.673 1.00 0.00 C ATOM 0 HA TRP A 237 6.847 1.886 6.105 1.00 0.00 H new ATOM 0 HB2 TRP A 237 4.576 1.960 7.003 1.00 0.00 H new ATOM 0 HB3 TRP A 237 3.998 2.725 5.536 1.00 0.00 H new ATOM 0 HD1 TRP A 237 5.255 -0.677 6.821 1.00 0.00 H new ATOM 0 HE1 TRP A 237 4.517 -2.548 5.215 1.00 0.00 H new ATOM 0 HE3 TRP A 237 3.280 2.202 3.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 237 3.345 -2.736 2.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 237 2.472 1.164 1.003 1.00 0.00 H new ATOM 0 HH2 TRP A 237 2.377 -1.306 0.786 1.00 0.00 H new ATOM 770 N PHE A 238 6.783 1.560 3.548 1.00 0.00 N ATOM 771 CA PHE A 238 7.109 1.462 2.132 1.00 0.00 C ATOM 772 C PHE A 238 6.508 0.173 1.565 1.00 0.00 C ATOM 773 O PHE A 238 6.531 -0.866 2.228 1.00 0.00 O ATOM 774 CB PHE A 238 8.635 1.447 1.958 1.00 0.00 C ATOM 775 CG PHE A 238 9.355 2.722 2.358 1.00 0.00 C ATOM 776 CD1 PHE A 238 9.465 3.793 1.449 1.00 0.00 C ATOM 777 CD2 PHE A 238 9.948 2.831 3.631 1.00 0.00 C ATOM 778 CE1 PHE A 238 10.168 4.957 1.805 1.00 0.00 C ATOM 779 CE2 PHE A 238 10.652 3.995 3.988 1.00 0.00 C ATOM 780 CZ PHE A 238 10.765 5.057 3.073 1.00 0.00 C ATOM 0 H PHE A 238 6.830 0.664 4.033 1.00 0.00 H new ATOM 0 HA PHE A 238 6.697 2.319 1.598 1.00 0.00 H new ATOM 0 HB2 PHE A 238 9.041 0.623 2.544 1.00 0.00 H new ATOM 0 HB3 PHE A 238 8.861 1.236 0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 238 9.007 3.719 0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 238 9.862 2.017 4.336 1.00 0.00 H new ATOM 0 HE1 PHE A 238 10.249 5.774 1.104 1.00 0.00 H new ATOM 0 HE2 PHE A 238 11.106 4.073 4.965 1.00 0.00 H new ATOM 0 HZ PHE A 238 11.310 5.949 3.345 1.00 0.00 H new ATOM 790 N CYS A 239 6.005 0.232 0.322 1.00 0.00 N ATOM 791 CA CYS A 239 5.482 -0.927 -0.397 1.00 0.00 C ATOM 792 C CYS A 239 6.569 -1.987 -0.652 1.00 0.00 C ATOM 793 O CYS A 239 7.749 -1.673 -0.505 1.00 0.00 O ATOM 794 CB CYS A 239 4.754 -0.425 -1.647 1.00 0.00 C ATOM 795 SG CYS A 239 5.845 -0.122 -3.056 1.00 0.00 S ATOM 0 H CYS A 239 5.952 1.099 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 239 4.753 -1.463 0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 239 3.999 -1.157 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 239 4.227 0.497 -1.403 1.00 0.00 H new ATOM 0 HG CYS A 239 6.502 0.984 -2.866 1.00 0.00 H new ATOM 801 N PRO A 240 6.218 -3.235 -1.032 1.00 0.00 N ATOM 802 CA PRO A 240 7.173 -4.341 -1.164 1.00 0.00 C ATOM 803 C PRO A 240 8.077 -4.233 -2.411 1.00 0.00 C ATOM 804 O PRO A 240 8.597 -5.246 -2.876 1.00 0.00 O ATOM 805 CB PRO A 240 6.310 -5.610 -1.141 1.00 0.00 C ATOM 806 CG PRO A 240 5.016 -5.150 -1.798 1.00 0.00 C ATOM 807 CD PRO A 240 4.865 -3.724 -1.275 1.00 0.00 C ATOM 0 HA PRO A 240 7.899 -4.337 -0.351 1.00 0.00 H new ATOM 0 HB2 PRO A 240 6.776 -6.426 -1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 240 6.143 -5.967 -0.125 1.00 0.00 H new ATOM 0 HG2 PRO A 240 5.082 -5.178 -2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 240 4.172 -5.778 -1.513 1.00 0.00 H new ATOM 0 HD2 PRO A 240 4.348 -3.096 -2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 240 4.274 -3.706 -0.359 1.00 0.00 H new ATOM 815 N ARG A 241 8.278 -3.015 -2.942 1.00 0.00 N ATOM 816 CA ARG A 241 9.189 -2.704 -4.044 1.00 0.00 C ATOM 817 C ARG A 241 10.012 -1.452 -3.722 1.00 0.00 C ATOM 818 O ARG A 241 11.184 -1.380 -4.083 1.00 0.00 O ATOM 819 CB ARG A 241 8.406 -2.530 -5.356 1.00 0.00 C ATOM 820 CG ARG A 241 7.803 -3.854 -5.850 1.00 0.00 C ATOM 821 CD ARG A 241 7.022 -3.650 -7.153 1.00 0.00 C ATOM 822 NE ARG A 241 6.502 -4.921 -7.683 1.00 0.00 N ATOM 823 CZ ARG A 241 5.431 -5.593 -7.230 1.00 0.00 C ATOM 824 NH1 ARG A 241 4.707 -5.155 -6.197 1.00 0.00 N ATOM 825 NH2 ARG A 241 5.078 -6.733 -7.824 1.00 0.00 N ATOM 0 H ARG A 241 7.787 -2.190 -2.597 1.00 0.00 H new ATOM 0 HA ARG A 241 9.880 -3.537 -4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 241 7.608 -1.802 -5.208 1.00 0.00 H new ATOM 0 HB3 ARG A 241 9.068 -2.126 -6.122 1.00 0.00 H new ATOM 0 HG2 ARG A 241 8.598 -4.583 -6.009 1.00 0.00 H new ATOM 0 HG3 ARG A 241 7.142 -4.264 -5.086 1.00 0.00 H new ATOM 0 HD2 ARG A 241 6.194 -2.964 -6.977 1.00 0.00 H new ATOM 0 HD3 ARG A 241 7.670 -3.184 -7.896 1.00 0.00 H new ATOM 0 HE ARG A 241 7.004 -5.331 -8.471 1.00 0.00 H new ATOM 0 HH11 ARG A 241 4.962 -4.286 -5.727 1.00 0.00 H new ATOM 0 HH12 ARG A 241 3.899 -5.689 -5.878 1.00 0.00 H new ATOM 0 HH21 ARG A 241 5.619 -7.086 -8.613 1.00 0.00 H new ATOM 0 HH22 ARG A 241 4.267 -7.253 -7.489 1.00 0.00 H new ATOM 839 N CYS A 242 9.418 -0.505 -2.987 1.00 0.00 N ATOM 840 CA CYS A 242 10.051 0.644 -2.385 1.00 0.00 C ATOM 841 C CYS A 242 10.931 0.242 -1.190 1.00 0.00 C ATOM 842 O CYS A 242 11.995 0.824 -0.988 1.00 0.00 O ATOM 843 CB CYS A 242 8.885 1.507 -1.908 1.00 0.00 C ATOM 844 SG CYS A 242 8.134 2.480 -3.245 1.00 0.00 S ATOM 0 H CYS A 242 8.417 -0.535 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 242 10.708 1.158 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 242 8.125 0.867 -1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 242 9.235 2.182 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 242 7.247 3.290 -2.747 1.00 0.00 H new