USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=12 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 -166:sc= -0.184 USER MOD Set 1.2: A 239 CYS SG : rot 179:sc= -0.0416 USER MOD Set 1.3: A 242 CYS SG : rot 110:sc= 1.03 USER MOD Set 2.1: A 199 CYS SG : rot -162:sc= -0.79 USER MOD Set 2.2: A 201 CYS SG : rot 83:sc= 1.37 USER MOD Set 2.3: A 206 TYR OH : rot 174:sc= 0.0976 USER MOD Set 2.4: A 223 HIS : no HD1:sc= -0.718 X(o=0.1,f=0.29) USER MOD Set 2.5: A 226 CYS SG : rot -35:sc= 0.138 USER MOD Single : A 197 THR OG1 : rot -27:sc= 0.0532 USER MOD Single : A 198 TYR OH : rot 180:sc= 0 USER MOD Single : A 202 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.22) USER MOD Single : A 203 GLN : amide:sc= 0.322 X(o=0.32,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 100:sc= 0.609 USER MOD Single : A 218 SER OG : rot -39:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 148 N THR A 197 -8.122 2.525 -8.846 1.00 0.00 N ATOM 149 CA THR A 197 -7.461 1.257 -8.539 1.00 0.00 C ATOM 150 C THR A 197 -5.941 1.470 -8.584 1.00 0.00 C ATOM 151 O THR A 197 -5.462 2.203 -9.453 1.00 0.00 O ATOM 152 CB THR A 197 -7.872 0.192 -9.574 1.00 0.00 C ATOM 153 OG1 THR A 197 -7.525 0.571 -10.891 1.00 0.00 O ATOM 154 CG2 THR A 197 -9.370 -0.131 -9.558 1.00 0.00 C ATOM 0 HA THR A 197 -7.756 0.915 -7.547 1.00 0.00 H new ATOM 0 HB THR A 197 -7.318 -0.699 -9.277 1.00 0.00 H new ATOM 0 HG1 THR A 197 -7.499 1.549 -10.954 1.00 0.00 H new ATOM 0 HG21 THR A 197 -9.587 -0.888 -10.312 1.00 0.00 H new ATOM 0 HG22 THR A 197 -9.651 -0.507 -8.574 1.00 0.00 H new ATOM 0 HG23 THR A 197 -9.939 0.772 -9.777 1.00 0.00 H new ATOM 162 N TYR A 198 -5.178 0.854 -7.657 1.00 0.00 N ATOM 163 CA TYR A 198 -3.731 1.128 -7.560 1.00 0.00 C ATOM 164 C TYR A 198 -2.912 -0.012 -6.940 1.00 0.00 C ATOM 165 O TYR A 198 -1.885 -0.360 -7.521 1.00 0.00 O ATOM 166 CB TYR A 198 -3.444 2.404 -6.754 1.00 0.00 C ATOM 167 CG TYR A 198 -4.265 3.643 -7.071 1.00 0.00 C ATOM 168 CD1 TYR A 198 -5.523 3.837 -6.464 1.00 0.00 C ATOM 169 CD2 TYR A 198 -3.773 4.604 -7.975 1.00 0.00 C ATOM 170 CE1 TYR A 198 -6.284 4.980 -6.754 1.00 0.00 C ATOM 171 CE2 TYR A 198 -4.535 5.747 -8.280 1.00 0.00 C ATOM 172 CZ TYR A 198 -5.798 5.938 -7.672 1.00 0.00 C ATOM 173 OH TYR A 198 -6.546 7.039 -7.965 1.00 0.00 O ATOM 0 H TYR A 198 -5.531 0.178 -6.979 1.00 0.00 H new ATOM 0 HA TYR A 198 -3.419 1.246 -8.598 1.00 0.00 H new ATOM 0 HB2 TYR A 198 -3.583 2.171 -5.698 1.00 0.00 H new ATOM 0 HB3 TYR A 198 -2.392 2.656 -6.889 1.00 0.00 H new ATOM 0 HD1 TYR A 198 -5.903 3.101 -5.771 1.00 0.00 H new ATOM 0 HD2 TYR A 198 -2.807 4.463 -8.436 1.00 0.00 H new ATOM 0 HE1 TYR A 198 -7.241 5.127 -6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 198 -4.156 6.478 -8.978 1.00 0.00 H new ATOM 0 HH TYR A 198 -6.067 7.597 -8.613 1.00 0.00 H new ATOM 183 N CYS A 199 -3.343 -0.588 -5.798 1.00 0.00 N ATOM 184 CA CYS A 199 -2.825 -1.818 -5.196 1.00 0.00 C ATOM 185 C CYS A 199 -2.457 -2.907 -6.201 1.00 0.00 C ATOM 186 O CYS A 199 -2.875 -2.922 -7.360 1.00 0.00 O ATOM 187 CB CYS A 199 -3.937 -2.437 -4.323 1.00 0.00 C ATOM 188 SG CYS A 199 -5.526 -2.338 -5.090 1.00 0.00 S ATOM 0 H CYS A 199 -4.100 -0.181 -5.249 1.00 0.00 H new ATOM 0 HA CYS A 199 -1.927 -1.523 -4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 199 -3.698 -3.481 -4.121 1.00 0.00 H new ATOM 0 HB3 CYS A 199 -3.968 -1.925 -3.361 1.00 0.00 H new ATOM 0 HG CYS A 199 -6.452 -2.516 -4.195 1.00 0.00 H new ATOM 193 N LEU A 200 -1.789 -3.925 -5.661 1.00 0.00 N ATOM 194 CA LEU A 200 -1.552 -5.176 -6.363 1.00 0.00 C ATOM 195 C LEU A 200 -2.862 -5.963 -6.500 1.00 0.00 C ATOM 196 O LEU A 200 -2.877 -6.985 -7.184 1.00 0.00 O ATOM 197 CB LEU A 200 -0.491 -6.026 -5.635 1.00 0.00 C ATOM 198 CG LEU A 200 0.667 -5.233 -4.998 1.00 0.00 C ATOM 199 CD1 LEU A 200 1.595 -6.189 -4.239 1.00 0.00 C ATOM 200 CD2 LEU A 200 1.485 -4.440 -6.029 1.00 0.00 C ATOM 0 H LEU A 200 -1.397 -3.901 -4.720 1.00 0.00 H new ATOM 0 HA LEU A 200 -1.174 -4.942 -7.358 1.00 0.00 H new ATOM 0 HB2 LEU A 200 -0.986 -6.604 -4.854 1.00 0.00 H new ATOM 0 HB3 LEU A 200 -0.073 -6.740 -6.344 1.00 0.00 H new ATOM 0 HG LEU A 200 0.219 -4.512 -4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 200 2.412 -5.624 -3.791 1.00 0.00 H new ATOM 0 HD12 LEU A 200 1.032 -6.697 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 200 2.001 -6.927 -4.930 1.00 0.00 H new ATOM 0 HD21 LEU A 200 2.286 -3.902 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 200 1.914 -5.127 -6.759 1.00 0.00 H new ATOM 0 HD23 LEU A 200 0.836 -3.728 -6.539 1.00 0.00 H new ATOM 212 N CYS A 201 -3.954 -5.491 -5.867 1.00 0.00 N ATOM 213 CA CYS A 201 -5.266 -6.066 -6.006 1.00 0.00 C ATOM 214 C CYS A 201 -6.102 -5.326 -7.062 1.00 0.00 C ATOM 215 O CYS A 201 -7.140 -5.841 -7.474 1.00 0.00 O ATOM 216 CB CYS A 201 -5.918 -5.934 -4.643 1.00 0.00 C ATOM 217 SG CYS A 201 -5.136 -6.990 -3.393 1.00 0.00 S ATOM 0 H CYS A 201 -3.927 -4.687 -5.240 1.00 0.00 H new ATOM 0 HA CYS A 201 -5.199 -7.103 -6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 201 -5.867 -4.895 -4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 201 -6.974 -6.192 -4.723 1.00 0.00 H new ATOM 0 HG CYS A 201 -4.078 -6.397 -2.925 1.00 0.00 H new ATOM 222 N HIS A 202 -5.647 -4.126 -7.463 1.00 0.00 N ATOM 223 CA HIS A 202 -6.322 -3.173 -8.347 1.00 0.00 C ATOM 224 C HIS A 202 -7.806 -2.970 -7.983 1.00 0.00 C ATOM 225 O HIS A 202 -8.688 -3.125 -8.825 1.00 0.00 O ATOM 226 CB HIS A 202 -6.023 -3.476 -9.827 1.00 0.00 C ATOM 227 CG HIS A 202 -6.408 -4.856 -10.305 1.00 0.00 C ATOM 228 ND1 HIS A 202 -7.669 -5.276 -10.660 1.00 0.00 N ATOM 229 CD2 HIS A 202 -5.571 -5.929 -10.451 1.00 0.00 C ATOM 230 CE1 HIS A 202 -7.587 -6.572 -11.002 1.00 0.00 C ATOM 231 NE2 HIS A 202 -6.325 -7.019 -10.894 1.00 0.00 N ATOM 0 H HIS A 202 -4.739 -3.778 -7.156 1.00 0.00 H new ATOM 0 HA HIS A 202 -5.897 -2.184 -8.179 1.00 0.00 H new ATOM 0 HB2 HIS A 202 -6.543 -2.741 -10.441 1.00 0.00 H new ATOM 0 HB3 HIS A 202 -4.956 -3.337 -9.999 1.00 0.00 H new ATOM 0 HD2 HIS A 202 -4.509 -5.933 -10.257 1.00 0.00 H new ATOM 0 HE1 HIS A 202 -8.424 -7.175 -11.321 1.00 0.00 H new ATOM 0 HE2 HIS A 202 -5.987 -7.960 -11.094 1.00 0.00 H new ATOM 239 N GLN A 203 -8.066 -2.646 -6.703 1.00 0.00 N ATOM 240 CA GLN A 203 -9.389 -2.390 -6.136 1.00 0.00 C ATOM 241 C GLN A 203 -9.195 -1.799 -4.739 1.00 0.00 C ATOM 242 O GLN A 203 -8.313 -2.241 -4.014 1.00 0.00 O ATOM 243 CB GLN A 203 -10.236 -3.680 -6.072 1.00 0.00 C ATOM 244 CG GLN A 203 -9.656 -4.775 -5.161 1.00 0.00 C ATOM 245 CD GLN A 203 -10.323 -6.126 -5.401 1.00 0.00 C ATOM 246 OE1 GLN A 203 -11.280 -6.483 -4.722 1.00 0.00 O ATOM 247 NE2 GLN A 203 -9.816 -6.892 -6.368 1.00 0.00 N ATOM 0 H GLN A 203 -7.322 -2.553 -6.011 1.00 0.00 H new ATOM 0 HA GLN A 203 -9.931 -1.690 -6.772 1.00 0.00 H new ATOM 0 HB2 GLN A 203 -11.237 -3.426 -5.723 1.00 0.00 H new ATOM 0 HB3 GLN A 203 -10.342 -4.081 -7.080 1.00 0.00 H new ATOM 0 HG2 GLN A 203 -8.584 -4.863 -5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 203 -9.786 -4.486 -4.118 1.00 0.00 H new ATOM 0 HE21 GLN A 203 -9.019 -6.564 -6.914 1.00 0.00 H new ATOM 0 HE22 GLN A 203 -10.225 -7.806 -6.562 1.00 0.00 H new ATOM 256 N VAL A 204 -10.022 -0.819 -4.368 1.00 0.00 N ATOM 257 CA VAL A 204 -9.952 -0.079 -3.090 1.00 0.00 C ATOM 258 C VAL A 204 -11.329 -0.056 -2.385 1.00 0.00 C ATOM 259 O VAL A 204 -12.323 -0.511 -2.949 1.00 0.00 O ATOM 260 CB VAL A 204 -9.328 1.338 -3.273 1.00 0.00 C ATOM 261 CG1 VAL A 204 -8.606 1.818 -1.990 1.00 0.00 C ATOM 262 CG2 VAL A 204 -8.320 1.401 -4.436 1.00 0.00 C ATOM 0 H VAL A 204 -10.787 -0.502 -4.964 1.00 0.00 H new ATOM 0 HA VAL A 204 -9.273 -0.614 -2.425 1.00 0.00 H new ATOM 0 HB VAL A 204 -10.171 1.991 -3.496 1.00 0.00 H new ATOM 0 HG11 VAL A 204 -8.185 2.809 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 204 -9.319 1.862 -1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 204 -7.806 1.121 -1.741 1.00 0.00 H new ATOM 0 HG21 VAL A 204 -7.919 2.411 -4.515 1.00 0.00 H new ATOM 0 HG22 VAL A 204 -7.506 0.701 -4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 204 -8.821 1.136 -5.367 1.00 0.00 H new ATOM 272 N SER A 205 -11.372 0.455 -1.141 1.00 0.00 N ATOM 273 CA SER A 205 -12.535 0.486 -0.242 1.00 0.00 C ATOM 274 C SER A 205 -12.987 -0.915 0.215 1.00 0.00 C ATOM 275 O SER A 205 -14.106 -1.347 -0.062 1.00 0.00 O ATOM 276 CB SER A 205 -13.656 1.362 -0.825 1.00 0.00 C ATOM 277 OG SER A 205 -14.660 1.586 0.141 1.00 0.00 O ATOM 0 H SER A 205 -10.549 0.881 -0.714 1.00 0.00 H new ATOM 0 HA SER A 205 -12.226 0.967 0.686 1.00 0.00 H new ATOM 0 HB2 SER A 205 -13.245 2.315 -1.159 1.00 0.00 H new ATOM 0 HB3 SER A 205 -14.087 0.877 -1.701 1.00 0.00 H new ATOM 0 HG SER A 205 -15.366 2.146 -0.244 1.00 0.00 H new ATOM 283 N TYR A 206 -12.082 -1.629 0.902 1.00 0.00 N ATOM 284 CA TYR A 206 -12.227 -3.012 1.359 1.00 0.00 C ATOM 285 C TYR A 206 -11.203 -3.261 2.477 1.00 0.00 C ATOM 286 O TYR A 206 -9.992 -3.246 2.241 1.00 0.00 O ATOM 287 CB TYR A 206 -12.066 -4.027 0.198 1.00 0.00 C ATOM 288 CG TYR A 206 -10.689 -4.159 -0.451 1.00 0.00 C ATOM 289 CD1 TYR A 206 -9.980 -3.007 -0.828 1.00 0.00 C ATOM 290 CD2 TYR A 206 -10.095 -5.423 -0.671 1.00 0.00 C ATOM 291 CE1 TYR A 206 -8.690 -3.098 -1.335 1.00 0.00 C ATOM 292 CE2 TYR A 206 -8.809 -5.523 -1.250 1.00 0.00 C ATOM 293 CZ TYR A 206 -8.096 -4.345 -1.576 1.00 0.00 C ATOM 294 OH TYR A 206 -6.860 -4.343 -2.152 1.00 0.00 O ATOM 0 H TYR A 206 -11.181 -1.231 1.166 1.00 0.00 H new ATOM 0 HA TYR A 206 -13.235 -3.161 1.746 1.00 0.00 H new ATOM 0 HB2 TYR A 206 -12.356 -5.010 0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 206 -12.779 -3.759 -0.582 1.00 0.00 H new ATOM 0 HD1 TYR A 206 -10.444 -2.037 -0.722 1.00 0.00 H new ATOM 0 HD2 TYR A 206 -10.628 -6.320 -0.394 1.00 0.00 H new ATOM 0 HE1 TYR A 206 -8.136 -2.195 -1.547 1.00 0.00 H new ATOM 0 HE2 TYR A 206 -8.374 -6.492 -1.442 1.00 0.00 H new ATOM 0 HH TYR A 206 -6.511 -5.258 -2.181 1.00 0.00 H new ATOM 304 N GLY A 207 -11.691 -3.464 3.708 1.00 0.00 N ATOM 305 CA GLY A 207 -10.875 -3.641 4.888 1.00 0.00 C ATOM 306 C GLY A 207 -10.009 -2.424 5.200 1.00 0.00 C ATOM 307 O GLY A 207 -10.210 -1.309 4.717 1.00 0.00 O ATOM 0 H GLY A 207 -12.691 -3.509 3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 207 -11.520 -3.850 5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 207 -10.234 -4.512 4.753 1.00 0.00 H new ATOM 311 N GLU A 208 -9.031 -2.714 6.046 1.00 0.00 N ATOM 312 CA GLU A 208 -7.898 -1.866 6.404 1.00 0.00 C ATOM 313 C GLU A 208 -6.942 -1.683 5.207 1.00 0.00 C ATOM 314 O GLU A 208 -6.773 -2.580 4.381 1.00 0.00 O ATOM 315 CB GLU A 208 -7.205 -2.407 7.671 1.00 0.00 C ATOM 316 CG GLU A 208 -6.922 -3.921 7.729 1.00 0.00 C ATOM 317 CD GLU A 208 -8.156 -4.777 8.030 1.00 0.00 C ATOM 318 OE1 GLU A 208 -8.621 -4.726 9.189 1.00 0.00 O ATOM 319 OE2 GLU A 208 -8.621 -5.461 7.091 1.00 0.00 O ATOM 0 H GLU A 208 -9.004 -3.609 6.535 1.00 0.00 H new ATOM 0 HA GLU A 208 -8.258 -0.867 6.649 1.00 0.00 H new ATOM 0 HB2 GLU A 208 -6.257 -1.882 7.788 1.00 0.00 H new ATOM 0 HB3 GLU A 208 -7.822 -2.146 8.531 1.00 0.00 H new ATOM 0 HG2 GLU A 208 -6.498 -4.237 6.776 1.00 0.00 H new ATOM 0 HG3 GLU A 208 -6.167 -4.110 8.492 1.00 0.00 H new ATOM 326 N MET A 209 -6.329 -0.492 5.120 1.00 0.00 N ATOM 327 CA MET A 209 -5.594 0.023 3.956 1.00 0.00 C ATOM 328 C MET A 209 -4.424 0.904 4.408 1.00 0.00 C ATOM 329 O MET A 209 -4.464 1.464 5.505 1.00 0.00 O ATOM 330 CB MET A 209 -6.588 0.847 3.111 1.00 0.00 C ATOM 331 CG MET A 209 -7.723 -0.021 2.536 1.00 0.00 C ATOM 332 SD MET A 209 -8.817 0.778 1.337 1.00 0.00 S ATOM 333 CE MET A 209 -9.685 1.947 2.413 1.00 0.00 C ATOM 0 H MET A 209 -6.333 0.169 5.897 1.00 0.00 H new ATOM 0 HA MET A 209 -5.181 -0.799 3.371 1.00 0.00 H new ATOM 0 HB2 MET A 209 -7.015 1.639 3.726 1.00 0.00 H new ATOM 0 HB3 MET A 209 -6.053 1.331 2.294 1.00 0.00 H new ATOM 0 HG2 MET A 209 -7.278 -0.896 2.062 1.00 0.00 H new ATOM 0 HG3 MET A 209 -8.331 -0.382 3.366 1.00 0.00 H new ATOM 0 HE1 MET A 209 -10.400 2.521 1.824 1.00 0.00 H new ATOM 0 HE2 MET A 209 -10.214 1.400 3.193 1.00 0.00 H new ATOM 0 HE3 MET A 209 -8.964 2.625 2.870 1.00 0.00 H new ATOM 343 N ILE A 210 -3.387 1.036 3.561 1.00 0.00 N ATOM 344 CA ILE A 210 -2.166 1.766 3.885 1.00 0.00 C ATOM 345 C ILE A 210 -1.744 2.574 2.653 1.00 0.00 C ATOM 346 O ILE A 210 -2.577 3.211 2.009 1.00 0.00 O ATOM 347 CB ILE A 210 -1.113 0.805 4.528 1.00 0.00 C ATOM 348 CG1 ILE A 210 0.076 1.482 5.254 1.00 0.00 C ATOM 349 CG2 ILE A 210 -0.583 -0.336 3.639 1.00 0.00 C ATOM 350 CD1 ILE A 210 -0.337 2.466 6.354 1.00 0.00 C ATOM 0 H ILE A 210 -3.382 0.631 2.625 1.00 0.00 H new ATOM 0 HA ILE A 210 -2.308 2.513 4.666 1.00 0.00 H new ATOM 0 HB ILE A 210 -1.752 0.352 5.286 1.00 0.00 H new ATOM 0 HG12 ILE A 210 0.707 0.709 5.692 1.00 0.00 H new ATOM 0 HG13 ILE A 210 0.683 2.010 4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 210 0.139 -0.929 4.200 1.00 0.00 H new ATOM 0 HG22 ILE A 210 -1.413 -0.972 3.330 1.00 0.00 H new ATOM 0 HG23 ILE A 210 -0.100 0.084 2.757 1.00 0.00 H new ATOM 0 HD11 ILE A 210 0.554 2.895 6.812 1.00 0.00 H new ATOM 0 HD12 ILE A 210 -0.942 3.263 5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 210 -0.917 1.941 7.113 1.00 0.00 H new ATOM 362 N GLY A 211 -0.448 2.592 2.367 1.00 0.00 N ATOM 363 CA GLY A 211 0.200 3.442 1.397 1.00 0.00 C ATOM 364 C GLY A 211 1.649 3.722 1.748 1.00 0.00 C ATOM 365 O GLY A 211 1.980 4.040 2.889 1.00 0.00 O ATOM 0 H GLY A 211 0.211 1.973 2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 211 0.152 2.971 0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 211 -0.342 4.385 1.325 1.00 0.00 H new ATOM 369 N CYS A 212 2.496 3.589 0.723 1.00 0.00 N ATOM 370 CA CYS A 212 3.926 3.849 0.812 1.00 0.00 C ATOM 371 C CYS A 212 4.157 5.343 1.069 1.00 0.00 C ATOM 372 O CYS A 212 3.724 6.186 0.284 1.00 0.00 O ATOM 373 CB CYS A 212 4.674 3.378 -0.447 1.00 0.00 C ATOM 374 SG CYS A 212 6.445 3.738 -0.246 1.00 0.00 S ATOM 0 H CYS A 212 2.197 3.292 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 212 4.330 3.275 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 212 4.521 2.310 -0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 212 4.284 3.885 -1.330 1.00 0.00 H new ATOM 0 HG CYS A 212 7.045 3.621 -1.394 1.00 0.00 H new ATOM 379 N ASP A 213 4.873 5.637 2.162 1.00 0.00 N ATOM 380 CA ASP A 213 5.254 6.975 2.614 1.00 0.00 C ATOM 381 C ASP A 213 6.235 7.719 1.684 1.00 0.00 C ATOM 382 O ASP A 213 6.595 8.857 1.987 1.00 0.00 O ATOM 383 CB ASP A 213 5.819 6.861 4.038 1.00 0.00 C ATOM 384 CG ASP A 213 4.696 6.745 5.067 1.00 0.00 C ATOM 385 OD1 ASP A 213 4.254 5.603 5.323 1.00 0.00 O ATOM 386 OD2 ASP A 213 4.306 7.811 5.594 1.00 0.00 O ATOM 0 H ASP A 213 5.219 4.907 2.785 1.00 0.00 H new ATOM 0 HA ASP A 213 4.354 7.589 2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 213 6.470 5.989 4.106 1.00 0.00 H new ATOM 0 HB3 ASP A 213 6.432 7.735 4.261 1.00 0.00 H new ATOM 391 N ASP A 214 6.653 7.110 0.564 1.00 0.00 N ATOM 392 CA ASP A 214 7.398 7.764 -0.504 1.00 0.00 C ATOM 393 C ASP A 214 6.469 8.773 -1.204 1.00 0.00 C ATOM 394 O ASP A 214 5.457 8.352 -1.768 1.00 0.00 O ATOM 395 CB ASP A 214 7.886 6.674 -1.474 1.00 0.00 C ATOM 396 CG ASP A 214 8.626 7.187 -2.711 1.00 0.00 C ATOM 397 OD1 ASP A 214 9.160 8.316 -2.657 1.00 0.00 O ATOM 398 OD2 ASP A 214 8.643 6.422 -3.699 1.00 0.00 O ATOM 0 H ASP A 214 6.474 6.123 0.378 1.00 0.00 H new ATOM 0 HA ASP A 214 8.262 8.308 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 214 8.545 5.996 -0.932 1.00 0.00 H new ATOM 0 HB3 ASP A 214 7.026 6.090 -1.801 1.00 0.00 H new ATOM 403 N PRO A 215 6.785 10.086 -1.204 1.00 0.00 N ATOM 404 CA PRO A 215 5.982 11.108 -1.876 1.00 0.00 C ATOM 405 C PRO A 215 6.168 11.119 -3.405 1.00 0.00 C ATOM 406 O PRO A 215 5.631 11.999 -4.077 1.00 0.00 O ATOM 407 CB PRO A 215 6.417 12.429 -1.233 1.00 0.00 C ATOM 408 CG PRO A 215 7.897 12.184 -0.948 1.00 0.00 C ATOM 409 CD PRO A 215 7.927 10.709 -0.547 1.00 0.00 C ATOM 0 HA PRO A 215 4.916 10.917 -1.749 1.00 0.00 H new ATOM 0 HB2 PRO A 215 6.267 13.276 -1.903 1.00 0.00 H new ATOM 0 HB3 PRO A 215 5.858 12.641 -0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 215 8.515 12.377 -1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 215 8.267 12.827 -0.150 1.00 0.00 H new ATOM 0 HD2 PRO A 215 8.860 10.239 -0.860 1.00 0.00 H new ATOM 0 HD3 PRO A 215 7.861 10.598 0.535 1.00 0.00 H new ATOM 417 N ASP A 216 6.895 10.132 -3.944 1.00 0.00 N ATOM 418 CA ASP A 216 7.096 9.894 -5.368 1.00 0.00 C ATOM 419 C ASP A 216 6.640 8.472 -5.743 1.00 0.00 C ATOM 420 O ASP A 216 6.875 8.026 -6.867 1.00 0.00 O ATOM 421 CB ASP A 216 8.570 10.175 -5.712 1.00 0.00 C ATOM 422 CG ASP A 216 8.831 10.264 -7.218 1.00 0.00 C ATOM 423 OD1 ASP A 216 8.197 11.130 -7.859 1.00 0.00 O ATOM 424 OD2 ASP A 216 9.676 9.477 -7.703 1.00 0.00 O ATOM 0 H ASP A 216 7.381 9.447 -3.365 1.00 0.00 H new ATOM 0 HA ASP A 216 6.484 10.570 -5.965 1.00 0.00 H new ATOM 0 HB2 ASP A 216 8.875 11.110 -5.241 1.00 0.00 H new ATOM 0 HB3 ASP A 216 9.192 9.387 -5.288 1.00 0.00 H new ATOM 429 N CYS A 217 5.964 7.759 -4.820 1.00 0.00 N ATOM 430 CA CYS A 217 5.368 6.459 -5.088 1.00 0.00 C ATOM 431 C CYS A 217 4.350 6.557 -6.233 1.00 0.00 C ATOM 432 O CYS A 217 3.438 7.383 -6.210 1.00 0.00 O ATOM 433 CB CYS A 217 4.687 5.956 -3.818 1.00 0.00 C ATOM 434 SG CYS A 217 4.034 4.287 -4.051 1.00 0.00 S ATOM 0 H CYS A 217 5.822 8.083 -3.863 1.00 0.00 H new ATOM 0 HA CYS A 217 6.148 5.759 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 217 5.399 5.960 -2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 217 3.877 6.632 -3.543 1.00 0.00 H new ATOM 0 HG CYS A 217 4.854 3.423 -3.530 1.00 0.00 H new ATOM 440 N SER A 218 4.514 5.666 -7.214 1.00 0.00 N ATOM 441 CA SER A 218 3.713 5.586 -8.438 1.00 0.00 C ATOM 442 C SER A 218 2.338 4.917 -8.219 1.00 0.00 C ATOM 443 O SER A 218 1.573 4.760 -9.169 1.00 0.00 O ATOM 444 CB SER A 218 4.547 4.824 -9.481 1.00 0.00 C ATOM 445 OG SER A 218 3.995 4.916 -10.776 1.00 0.00 O ATOM 0 H SER A 218 5.240 4.950 -7.175 1.00 0.00 H new ATOM 0 HA SER A 218 3.483 6.594 -8.783 1.00 0.00 H new ATOM 0 HB2 SER A 218 5.562 5.221 -9.492 1.00 0.00 H new ATOM 0 HB3 SER A 218 4.617 3.775 -9.192 1.00 0.00 H new ATOM 0 HG SER A 218 3.018 4.865 -10.720 1.00 0.00 H new ATOM 451 N ILE A 219 2.024 4.524 -6.975 1.00 0.00 N ATOM 452 CA ILE A 219 0.880 3.687 -6.612 1.00 0.00 C ATOM 453 C ILE A 219 0.129 4.296 -5.414 1.00 0.00 C ATOM 454 O ILE A 219 -1.099 4.256 -5.372 1.00 0.00 O ATOM 455 CB ILE A 219 1.412 2.269 -6.297 1.00 0.00 C ATOM 456 CG1 ILE A 219 2.147 1.576 -7.468 1.00 0.00 C ATOM 457 CG2 ILE A 219 0.294 1.363 -5.772 1.00 0.00 C ATOM 458 CD1 ILE A 219 1.278 1.241 -8.685 1.00 0.00 C ATOM 0 H ILE A 219 2.584 4.793 -6.166 1.00 0.00 H new ATOM 0 HA ILE A 219 0.166 3.630 -7.433 1.00 0.00 H new ATOM 0 HB ILE A 219 2.163 2.423 -5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 219 2.964 2.220 -7.793 1.00 0.00 H new ATOM 0 HG13 ILE A 219 2.595 0.654 -7.098 1.00 0.00 H new ATOM 0 HG21 ILE A 219 0.698 0.373 -5.559 1.00 0.00 H new ATOM 0 HG22 ILE A 219 -0.121 1.789 -4.859 1.00 0.00 H new ATOM 0 HG23 ILE A 219 -0.491 1.281 -6.524 1.00 0.00 H new ATOM 0 HD11 ILE A 219 1.890 0.758 -9.447 1.00 0.00 H new ATOM 0 HD12 ILE A 219 0.475 0.568 -8.385 1.00 0.00 H new ATOM 0 HD13 ILE A 219 0.850 2.158 -9.090 1.00 0.00 H new ATOM 470 N GLU A 220 0.874 4.899 -4.476 1.00 0.00 N ATOM 471 CA GLU A 220 0.426 5.719 -3.342 1.00 0.00 C ATOM 472 C GLU A 220 -0.218 4.946 -2.173 1.00 0.00 C ATOM 473 O GLU A 220 0.079 5.269 -1.027 1.00 0.00 O ATOM 474 CB GLU A 220 -0.404 6.928 -3.852 1.00 0.00 C ATOM 475 CG GLU A 220 -1.852 7.075 -3.351 1.00 0.00 C ATOM 476 CD GLU A 220 -1.957 7.549 -1.894 1.00 0.00 C ATOM 477 OE1 GLU A 220 -1.293 8.556 -1.561 1.00 0.00 O ATOM 478 OE2 GLU A 220 -2.718 6.906 -1.138 1.00 0.00 O ATOM 0 H GLU A 220 1.891 4.818 -4.493 1.00 0.00 H new ATOM 0 HA GLU A 220 1.326 6.109 -2.866 1.00 0.00 H new ATOM 0 HB2 GLU A 220 0.135 7.838 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 220 -0.431 6.879 -4.941 1.00 0.00 H new ATOM 0 HG2 GLU A 220 -2.379 7.782 -3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 220 -2.360 6.116 -3.449 1.00 0.00 H new ATOM 485 N TRP A 221 -1.028 3.915 -2.449 1.00 0.00 N ATOM 486 CA TRP A 221 -1.807 3.145 -1.479 1.00 0.00 C ATOM 487 C TRP A 221 -1.636 1.654 -1.781 1.00 0.00 C ATOM 488 O TRP A 221 -1.476 1.243 -2.929 1.00 0.00 O ATOM 489 CB TRP A 221 -3.270 3.600 -1.488 1.00 0.00 C ATOM 490 CG TRP A 221 -4.203 2.631 -2.081 1.00 0.00 C ATOM 491 CD1 TRP A 221 -4.586 2.598 -3.365 1.00 0.00 C ATOM 492 CD2 TRP A 221 -4.764 1.462 -1.440 1.00 0.00 C ATOM 493 NE1 TRP A 221 -5.282 1.429 -3.591 1.00 0.00 N ATOM 494 CE2 TRP A 221 -5.403 0.676 -2.437 1.00 0.00 C ATOM 495 CE3 TRP A 221 -4.721 0.967 -0.124 1.00 0.00 C ATOM 496 CZ2 TRP A 221 -5.979 -0.565 -2.132 1.00 0.00 C ATOM 497 CZ3 TRP A 221 -5.308 -0.268 0.181 1.00 0.00 C ATOM 498 CH2 TRP A 221 -5.915 -1.042 -0.813 1.00 0.00 C ATOM 0 H TRP A 221 -1.162 3.581 -3.404 1.00 0.00 H new ATOM 0 HA TRP A 221 -1.444 3.321 -0.467 1.00 0.00 H new ATOM 0 HB2 TRP A 221 -3.580 3.805 -0.463 1.00 0.00 H new ATOM 0 HB3 TRP A 221 -3.343 4.539 -2.037 1.00 0.00 H new ATOM 0 HD1 TRP A 221 -4.383 3.361 -4.102 1.00 0.00 H new ATOM 0 HE1 TRP A 221 -5.661 1.154 -4.497 1.00 0.00 H new ATOM 0 HE3 TRP A 221 -4.235 1.540 0.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 221 -6.465 -1.146 -2.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 221 -5.291 -0.628 1.199 1.00 0.00 H new ATOM 0 HH2 TRP A 221 -6.334 -2.006 -0.566 1.00 0.00 H new ATOM 509 N PHE A 222 -1.701 0.836 -0.728 1.00 0.00 N ATOM 510 CA PHE A 222 -1.484 -0.603 -0.797 1.00 0.00 C ATOM 511 C PHE A 222 -2.330 -1.245 0.277 1.00 0.00 C ATOM 512 O PHE A 222 -2.540 -0.674 1.345 1.00 0.00 O ATOM 513 CB PHE A 222 -0.015 -0.958 -0.522 1.00 0.00 C ATOM 514 CG PHE A 222 0.938 -0.510 -1.602 1.00 0.00 C ATOM 515 CD1 PHE A 222 1.396 0.818 -1.612 1.00 0.00 C ATOM 516 CD2 PHE A 222 1.334 -1.402 -2.615 1.00 0.00 C ATOM 517 CE1 PHE A 222 2.211 1.274 -2.653 1.00 0.00 C ATOM 518 CE2 PHE A 222 2.181 -0.956 -3.642 1.00 0.00 C ATOM 519 CZ PHE A 222 2.609 0.382 -3.659 1.00 0.00 C ATOM 0 H PHE A 222 -1.911 1.167 0.214 1.00 0.00 H new ATOM 0 HA PHE A 222 -1.747 -0.956 -1.794 1.00 0.00 H new ATOM 0 HB2 PHE A 222 0.286 -0.507 0.424 1.00 0.00 H new ATOM 0 HB3 PHE A 222 0.071 -2.038 -0.402 1.00 0.00 H new ATOM 0 HD1 PHE A 222 1.118 1.489 -0.813 1.00 0.00 H new ATOM 0 HD2 PHE A 222 0.988 -2.425 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 222 2.531 2.305 -2.682 1.00 0.00 H new ATOM 0 HE2 PHE A 222 2.502 -1.638 -4.415 1.00 0.00 H new ATOM 0 HZ PHE A 222 3.251 0.727 -4.455 1.00 0.00 H new ATOM 529 N HIS A 223 -2.810 -2.449 -0.014 1.00 0.00 N ATOM 530 CA HIS A 223 -3.614 -3.200 0.926 1.00 0.00 C ATOM 531 C HIS A 223 -2.758 -3.752 2.069 1.00 0.00 C ATOM 532 O HIS A 223 -1.582 -4.077 1.900 1.00 0.00 O ATOM 533 CB HIS A 223 -4.310 -4.294 0.122 1.00 0.00 C ATOM 534 CG HIS A 223 -5.469 -4.992 0.765 1.00 0.00 C ATOM 535 ND1 HIS A 223 -5.857 -6.285 0.427 1.00 0.00 N ATOM 536 CD2 HIS A 223 -6.358 -4.462 1.656 1.00 0.00 C ATOM 537 CE1 HIS A 223 -6.950 -6.525 1.173 1.00 0.00 C ATOM 538 NE2 HIS A 223 -7.277 -5.449 1.911 1.00 0.00 N ATOM 0 H HIS A 223 -2.651 -2.924 -0.903 1.00 0.00 H new ATOM 0 HA HIS A 223 -4.358 -2.569 1.412 1.00 0.00 H new ATOM 0 HB2 HIS A 223 -4.658 -3.855 -0.813 1.00 0.00 H new ATOM 0 HB3 HIS A 223 -3.565 -5.047 -0.137 1.00 0.00 H new ATOM 0 HD2 HIS A 223 -6.341 -3.467 2.075 1.00 0.00 H new ATOM 0 HE1 HIS A 223 -7.493 -7.458 1.179 1.00 0.00 H new ATOM 0 HE2 HIS A 223 -8.070 -5.379 2.549 1.00 0.00 H new ATOM 546 N PHE A 224 -3.402 -3.894 3.227 1.00 0.00 N ATOM 547 CA PHE A 224 -2.897 -4.623 4.396 1.00 0.00 C ATOM 548 C PHE A 224 -2.628 -6.115 4.115 1.00 0.00 C ATOM 549 O PHE A 224 -2.103 -6.797 4.993 1.00 0.00 O ATOM 550 CB PHE A 224 -3.905 -4.487 5.550 1.00 0.00 C ATOM 551 CG PHE A 224 -3.595 -3.437 6.602 1.00 0.00 C ATOM 552 CD1 PHE A 224 -3.380 -2.090 6.248 1.00 0.00 C ATOM 553 CD2 PHE A 224 -3.614 -3.801 7.962 1.00 0.00 C ATOM 554 CE1 PHE A 224 -3.202 -1.120 7.252 1.00 0.00 C ATOM 555 CE2 PHE A 224 -3.477 -2.824 8.960 1.00 0.00 C ATOM 556 CZ PHE A 224 -3.262 -1.484 8.607 1.00 0.00 C ATOM 0 H PHE A 224 -4.325 -3.490 3.385 1.00 0.00 H new ATOM 0 HA PHE A 224 -1.938 -4.178 4.662 1.00 0.00 H new ATOM 0 HB2 PHE A 224 -4.883 -4.264 5.124 1.00 0.00 H new ATOM 0 HB3 PHE A 224 -3.987 -5.454 6.047 1.00 0.00 H new ATOM 0 HD1 PHE A 224 -3.352 -1.802 5.207 1.00 0.00 H new ATOM 0 HD2 PHE A 224 -3.735 -4.838 8.239 1.00 0.00 H new ATOM 0 HE1 PHE A 224 -3.018 -0.091 6.979 1.00 0.00 H new ATOM 0 HE2 PHE A 224 -3.537 -3.104 10.001 1.00 0.00 H new ATOM 0 HZ PHE A 224 -3.143 -0.734 9.375 1.00 0.00 H new ATOM 566 N ALA A 225 -2.944 -6.614 2.909 1.00 0.00 N ATOM 567 CA ALA A 225 -2.588 -7.940 2.435 1.00 0.00 C ATOM 568 C ALA A 225 -1.805 -7.903 1.110 1.00 0.00 C ATOM 569 O ALA A 225 -1.366 -8.956 0.650 1.00 0.00 O ATOM 570 CB ALA A 225 -3.842 -8.815 2.353 1.00 0.00 C ATOM 0 H ALA A 225 -3.473 -6.078 2.221 1.00 0.00 H new ATOM 0 HA ALA A 225 -1.906 -8.389 3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 225 -3.570 -9.809 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 225 -4.295 -8.895 3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 225 -4.555 -8.365 1.662 1.00 0.00 H new ATOM 576 N CYS A 226 -1.572 -6.714 0.521 1.00 0.00 N ATOM 577 CA CYS A 226 -0.619 -6.534 -0.574 1.00 0.00 C ATOM 578 C CYS A 226 0.838 -6.660 -0.079 1.00 0.00 C ATOM 579 O CYS A 226 1.756 -6.704 -0.896 1.00 0.00 O ATOM 580 CB CYS A 226 -0.843 -5.184 -1.240 1.00 0.00 C ATOM 581 SG CYS A 226 -2.184 -5.259 -2.460 1.00 0.00 S ATOM 0 H CYS A 226 -2.045 -5.853 0.797 1.00 0.00 H new ATOM 0 HA CYS A 226 -0.787 -7.324 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 226 -1.081 -4.438 -0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 226 0.077 -4.861 -1.728 1.00 0.00 H new ATOM 0 HG CYS A 226 -2.172 -6.419 -3.047 1.00 0.00 H new ATOM 587 N VAL A 227 1.039 -6.739 1.246 1.00 0.00 N ATOM 588 CA VAL A 227 2.322 -6.973 1.911 1.00 0.00 C ATOM 589 C VAL A 227 2.197 -8.001 3.056 1.00 0.00 C ATOM 590 O VAL A 227 3.197 -8.379 3.665 1.00 0.00 O ATOM 591 CB VAL A 227 2.892 -5.612 2.361 1.00 0.00 C ATOM 592 CG1 VAL A 227 2.040 -4.996 3.482 1.00 0.00 C ATOM 593 CG2 VAL A 227 4.369 -5.685 2.783 1.00 0.00 C ATOM 0 H VAL A 227 0.272 -6.636 1.911 1.00 0.00 H new ATOM 0 HA VAL A 227 3.029 -7.425 1.215 1.00 0.00 H new ATOM 0 HB VAL A 227 2.847 -4.963 1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 227 2.466 -4.038 3.778 1.00 0.00 H new ATOM 0 HG12 VAL A 227 1.022 -4.845 3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 227 2.027 -5.668 4.340 1.00 0.00 H new ATOM 0 HG21 VAL A 227 4.710 -4.696 3.088 1.00 0.00 H new ATOM 0 HG22 VAL A 227 4.475 -6.379 3.617 1.00 0.00 H new ATOM 0 HG23 VAL A 227 4.971 -6.033 1.943 1.00 0.00 H new ATOM 603 N GLY A 228 0.971 -8.462 3.341 1.00 0.00 N ATOM 604 CA GLY A 228 0.655 -9.366 4.443 1.00 0.00 C ATOM 605 C GLY A 228 0.801 -8.704 5.819 1.00 0.00 C ATOM 606 O GLY A 228 1.161 -9.386 6.778 1.00 0.00 O ATOM 0 H GLY A 228 0.151 -8.205 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 228 -0.366 -9.729 4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 228 1.310 -10.235 4.392 1.00 0.00 H new ATOM 610 N LEU A 229 0.570 -7.384 5.903 1.00 0.00 N ATOM 611 CA LEU A 229 0.819 -6.569 7.094 1.00 0.00 C ATOM 612 C LEU A 229 0.008 -7.051 8.300 1.00 0.00 C ATOM 613 O LEU A 229 0.576 -7.223 9.377 1.00 0.00 O ATOM 614 CB LEU A 229 0.500 -5.082 6.812 1.00 0.00 C ATOM 615 CG LEU A 229 1.720 -4.146 6.917 1.00 0.00 C ATOM 616 CD1 LEU A 229 1.285 -2.729 6.518 1.00 0.00 C ATOM 617 CD2 LEU A 229 2.361 -4.110 8.313 1.00 0.00 C ATOM 0 H LEU A 229 0.195 -6.844 5.123 1.00 0.00 H new ATOM 0 HA LEU A 229 1.876 -6.674 7.337 1.00 0.00 H new ATOM 0 HB2 LEU A 229 0.075 -4.996 5.812 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -0.264 -4.746 7.513 1.00 0.00 H new ATOM 0 HG LEU A 229 2.482 -4.539 6.244 1.00 0.00 H new ATOM 0 HD11 LEU A 229 2.138 -2.054 6.587 1.00 0.00 H new ATOM 0 HD12 LEU A 229 0.911 -2.738 5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 229 0.497 -2.388 7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 229 3.212 -3.429 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 229 1.627 -3.765 9.041 1.00 0.00 H new ATOM 0 HD23 LEU A 229 2.699 -5.110 8.584 1.00 0.00 H new ATOM 746 N TRP A 237 5.842 3.380 6.546 1.00 0.00 N ATOM 747 CA TRP A 237 5.851 2.098 5.852 1.00 0.00 C ATOM 748 C TRP A 237 6.169 2.317 4.369 1.00 0.00 C ATOM 749 O TRP A 237 5.888 3.381 3.818 1.00 0.00 O ATOM 750 CB TRP A 237 4.491 1.427 6.043 1.00 0.00 C ATOM 751 CG TRP A 237 4.295 0.144 5.293 1.00 0.00 C ATOM 752 CD1 TRP A 237 4.602 -1.096 5.734 1.00 0.00 C ATOM 753 CD2 TRP A 237 3.811 -0.037 3.926 1.00 0.00 C ATOM 754 NE1 TRP A 237 4.341 -2.024 4.747 1.00 0.00 N ATOM 755 CE2 TRP A 237 3.860 -1.424 3.601 1.00 0.00 C ATOM 756 CE3 TRP A 237 3.389 0.846 2.910 1.00 0.00 C ATOM 757 CZ2 TRP A 237 3.488 -1.907 2.336 1.00 0.00 C ATOM 758 CZ3 TRP A 237 3.012 0.369 1.640 1.00 0.00 C ATOM 759 CH2 TRP A 237 3.043 -1.005 1.360 1.00 0.00 C ATOM 0 HA TRP A 237 6.621 1.445 6.262 1.00 0.00 H new ATOM 0 HB2 TRP A 237 4.347 1.232 7.106 1.00 0.00 H new ATOM 0 HB3 TRP A 237 3.713 2.128 5.739 1.00 0.00 H new ATOM 0 HD1 TRP A 237 4.994 -1.326 6.714 1.00 0.00 H new ATOM 0 HE1 TRP A 237 4.486 -3.028 4.851 1.00 0.00 H new ATOM 0 HE3 TRP A 237 3.354 1.907 3.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 237 3.544 -2.963 2.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 237 2.697 1.065 0.877 1.00 0.00 H new ATOM 0 HH2 TRP A 237 2.724 -1.367 0.394 1.00 0.00 H new ATOM 770 N PHE A 238 6.736 1.293 3.715 1.00 0.00 N ATOM 771 CA PHE A 238 7.154 1.358 2.319 1.00 0.00 C ATOM 772 C PHE A 238 6.809 0.048 1.607 1.00 0.00 C ATOM 773 O PHE A 238 7.028 -1.035 2.153 1.00 0.00 O ATOM 774 CB PHE A 238 8.660 1.667 2.240 1.00 0.00 C ATOM 775 CG PHE A 238 9.062 2.989 2.878 1.00 0.00 C ATOM 776 CD1 PHE A 238 9.365 3.048 4.254 1.00 0.00 C ATOM 777 CD2 PHE A 238 9.099 4.170 2.111 1.00 0.00 C ATOM 778 CE1 PHE A 238 9.675 4.278 4.860 1.00 0.00 C ATOM 779 CE2 PHE A 238 9.404 5.401 2.717 1.00 0.00 C ATOM 780 CZ PHE A 238 9.690 5.456 4.092 1.00 0.00 C ATOM 0 H PHE A 238 6.917 0.389 4.151 1.00 0.00 H new ATOM 0 HA PHE A 238 6.619 2.162 1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 238 9.210 0.861 2.725 1.00 0.00 H new ATOM 0 HB3 PHE A 238 8.963 1.675 1.193 1.00 0.00 H new ATOM 0 HD1 PHE A 238 9.359 2.144 4.845 1.00 0.00 H new ATOM 0 HD2 PHE A 238 8.892 4.129 1.052 1.00 0.00 H new ATOM 0 HE1 PHE A 238 9.902 4.318 5.915 1.00 0.00 H new ATOM 0 HE2 PHE A 238 9.419 6.305 2.126 1.00 0.00 H new ATOM 0 HZ PHE A 238 9.921 6.402 4.558 1.00 0.00 H new ATOM 790 N CYS A 239 6.270 0.156 0.382 1.00 0.00 N ATOM 791 CA CYS A 239 5.882 -0.981 -0.444 1.00 0.00 C ATOM 792 C CYS A 239 7.104 -1.804 -0.899 1.00 0.00 C ATOM 793 O CYS A 239 8.226 -1.299 -0.823 1.00 0.00 O ATOM 794 CB CYS A 239 5.009 -0.445 -1.588 1.00 0.00 C ATOM 795 SG CYS A 239 5.965 0.319 -2.922 1.00 0.00 S ATOM 0 H CYS A 239 6.092 1.056 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 239 5.292 -1.698 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 239 4.417 -1.263 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 239 4.308 0.287 -1.188 1.00 0.00 H new ATOM 0 HG CYS A 239 5.159 0.718 -3.860 1.00 0.00 H new ATOM 801 N PRO A 240 6.921 -3.050 -1.387 1.00 0.00 N ATOM 802 CA PRO A 240 8.015 -3.938 -1.798 1.00 0.00 C ATOM 803 C PRO A 240 8.703 -3.521 -3.119 1.00 0.00 C ATOM 804 O PRO A 240 9.335 -4.354 -3.766 1.00 0.00 O ATOM 805 CB PRO A 240 7.390 -5.340 -1.847 1.00 0.00 C ATOM 806 CG PRO A 240 5.935 -5.066 -2.204 1.00 0.00 C ATOM 807 CD PRO A 240 5.651 -3.765 -1.460 1.00 0.00 C ATOM 0 HA PRO A 240 8.842 -3.893 -1.090 1.00 0.00 H new ATOM 0 HB2 PRO A 240 7.875 -5.970 -2.593 1.00 0.00 H new ATOM 0 HB3 PRO A 240 7.479 -5.853 -0.890 1.00 0.00 H new ATOM 0 HG2 PRO A 240 5.795 -4.957 -3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 240 5.278 -5.872 -1.877 1.00 0.00 H new ATOM 0 HD2 PRO A 240 4.901 -3.173 -1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 240 5.259 -3.965 -0.463 1.00 0.00 H new ATOM 815 N ARG A 241 8.606 -2.237 -3.507 1.00 0.00 N ATOM 816 CA ARG A 241 9.324 -1.633 -4.632 1.00 0.00 C ATOM 817 C ARG A 241 9.943 -0.274 -4.259 1.00 0.00 C ATOM 818 O ARG A 241 10.496 0.410 -5.117 1.00 0.00 O ATOM 819 CB ARG A 241 8.407 -1.497 -5.865 1.00 0.00 C ATOM 820 CG ARG A 241 7.702 -2.801 -6.280 1.00 0.00 C ATOM 821 CD ARG A 241 7.083 -2.715 -7.682 1.00 0.00 C ATOM 822 NE ARG A 241 6.137 -1.596 -7.820 1.00 0.00 N ATOM 823 CZ ARG A 241 5.484 -1.269 -8.946 1.00 0.00 C ATOM 824 NH1 ARG A 241 5.591 -2.002 -10.057 1.00 0.00 N ATOM 825 NH2 ARG A 241 4.712 -0.183 -8.966 1.00 0.00 N ATOM 0 H ARG A 241 8.002 -1.571 -3.025 1.00 0.00 H new ATOM 0 HA ARG A 241 10.144 -2.305 -4.886 1.00 0.00 H new ATOM 0 HB2 ARG A 241 7.651 -0.739 -5.659 1.00 0.00 H new ATOM 0 HB3 ARG A 241 9.000 -1.135 -6.705 1.00 0.00 H new ATOM 0 HG2 ARG A 241 8.418 -3.622 -6.253 1.00 0.00 H new ATOM 0 HG3 ARG A 241 6.922 -3.035 -5.556 1.00 0.00 H new ATOM 0 HD2 ARG A 241 7.878 -2.605 -8.419 1.00 0.00 H new ATOM 0 HD3 ARG A 241 6.568 -3.650 -7.905 1.00 0.00 H new ATOM 0 HE ARG A 241 5.964 -1.023 -6.994 1.00 0.00 H new ATOM 0 HH11 ARG A 241 6.181 -2.834 -10.064 1.00 0.00 H new ATOM 0 HH12 ARG A 241 5.083 -1.730 -10.899 1.00 0.00 H new ATOM 0 HH21 ARG A 241 4.621 0.393 -8.129 1.00 0.00 H new ATOM 0 HH22 ARG A 241 4.213 0.072 -9.818 1.00 0.00 H new ATOM 839 N CYS A 242 9.861 0.099 -2.976 1.00 0.00 N ATOM 840 CA CYS A 242 10.273 1.344 -2.385 1.00 0.00 C ATOM 841 C CYS A 242 11.170 1.076 -1.165 1.00 0.00 C ATOM 842 O CYS A 242 12.049 1.883 -0.867 1.00 0.00 O ATOM 843 CB CYS A 242 8.976 2.017 -1.946 1.00 0.00 C ATOM 844 SG CYS A 242 8.216 2.980 -3.286 1.00 0.00 S ATOM 0 H CYS A 242 9.467 -0.531 -2.277 1.00 0.00 H new ATOM 0 HA CYS A 242 10.844 1.962 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 242 8.273 1.258 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 242 9.177 2.672 -1.099 1.00 0.00 H new ATOM 0 HG CYS A 242 7.131 2.386 -3.686 1.00 0.00 H new