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 177:sc= -0.0393 USER MOD Set 1.2: A 217 CYS SG : rot 140:sc= 0.0721 USER MOD Set 1.3: A 239 CYS SG : rot -168:sc= 0.282 USER MOD Set 1.4: A 242 CYS SG : rot 99:sc= 1.22 USER MOD Set 2.1: A 199 CYS SG : rot -111:sc= 0.898 USER MOD Set 2.2: A 201 CYS SG : rot 67:sc= 1.19 USER MOD Set 2.3: A 206 TYR OH : rot 169:sc= 0.0202 USER MOD Set 2.4: A 223 HIS : no HD1:sc= -0.813 X(o=3.3,f=3.4) USER MOD Set 2.5: A 226 CYS SG : rot 88:sc= 1.98 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= -0.147 X(o=-0.15,f=-0.24) USER MOD Single : A 203 GLN : amide:sc= 0.247 X(o=0.25,f=0) USER MOD Single : A 205 SER OG : rot 180:sc= 0 USER MOD Single : A 209 MET CE :methyl -179:sc= 0 (180deg=-0.00282) USER MOD Single : A 218 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N THR A 197 -8.418 2.675 -8.619 1.00 0.00 N ATOM 149 CA THR A 197 -7.771 1.431 -8.183 1.00 0.00 C ATOM 150 C THR A 197 -6.244 1.473 -8.340 1.00 0.00 C ATOM 151 O THR A 197 -5.744 2.070 -9.293 1.00 0.00 O ATOM 152 CB THR A 197 -8.424 0.193 -8.802 1.00 0.00 C ATOM 153 OG1 THR A 197 -7.898 -0.124 -10.073 1.00 0.00 O ATOM 154 CG2 THR A 197 -9.957 0.230 -8.862 1.00 0.00 C ATOM 0 HA THR A 197 -7.941 1.343 -7.110 1.00 0.00 H new ATOM 0 HB THR A 197 -8.163 -0.602 -8.103 1.00 0.00 H new ATOM 0 HG1 THR A 197 -8.347 -0.922 -10.423 1.00 0.00 H new ATOM 0 HG21 THR A 197 -10.326 -0.690 -9.316 1.00 0.00 H new ATOM 0 HG22 THR A 197 -10.358 0.323 -7.853 1.00 0.00 H new ATOM 0 HG23 THR A 197 -10.277 1.083 -9.460 1.00 0.00 H new ATOM 162 N TYR A 198 -5.489 0.876 -7.395 1.00 0.00 N ATOM 163 CA TYR A 198 -4.040 1.110 -7.355 1.00 0.00 C ATOM 164 C TYR A 198 -3.221 -0.005 -6.697 1.00 0.00 C ATOM 165 O TYR A 198 -2.147 -0.277 -7.236 1.00 0.00 O ATOM 166 CB TYR A 198 -3.688 2.452 -6.681 1.00 0.00 C ATOM 167 CG TYR A 198 -4.555 3.666 -6.996 1.00 0.00 C ATOM 168 CD1 TYR A 198 -5.776 3.870 -6.321 1.00 0.00 C ATOM 169 CD2 TYR A 198 -4.142 4.595 -7.971 1.00 0.00 C ATOM 170 CE1 TYR A 198 -6.574 4.990 -6.599 1.00 0.00 C ATOM 171 CE2 TYR A 198 -4.939 5.717 -8.264 1.00 0.00 C ATOM 172 CZ TYR A 198 -6.157 5.922 -7.574 1.00 0.00 C ATOM 173 OH TYR A 198 -6.936 7.006 -7.850 1.00 0.00 O ATOM 0 H TYR A 198 -5.847 0.250 -6.674 1.00 0.00 H new ATOM 0 HA TYR A 198 -3.759 1.132 -8.408 1.00 0.00 H new ATOM 0 HB2 TYR A 198 -3.710 2.298 -5.602 1.00 0.00 H new ATOM 0 HB3 TYR A 198 -2.660 2.699 -6.947 1.00 0.00 H new ATOM 0 HD1 TYR A 198 -6.101 3.155 -5.580 1.00 0.00 H new ATOM 0 HD2 TYR A 198 -3.210 4.446 -8.496 1.00 0.00 H new ATOM 0 HE1 TYR A 198 -7.503 5.139 -6.069 1.00 0.00 H new ATOM 0 HE2 TYR A 198 -4.620 6.423 -9.017 1.00 0.00 H new ATOM 0 HH TYR A 198 -6.507 7.549 -8.543 1.00 0.00 H new ATOM 183 N CYS A 199 -3.668 -0.678 -5.606 1.00 0.00 N ATOM 184 CA CYS A 199 -2.943 -1.875 -5.140 1.00 0.00 C ATOM 185 C CYS A 199 -2.739 -2.903 -6.260 1.00 0.00 C ATOM 186 O CYS A 199 -3.320 -2.837 -7.344 1.00 0.00 O ATOM 187 CB CYS A 199 -3.493 -2.578 -3.872 1.00 0.00 C ATOM 188 SG CYS A 199 -2.018 -3.193 -2.978 1.00 0.00 S ATOM 0 H CYS A 199 -4.490 -0.423 -5.058 1.00 0.00 H new ATOM 0 HA CYS A 199 -1.985 -1.456 -4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 199 -4.065 -1.885 -3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 199 -4.162 -3.397 -4.136 1.00 0.00 H new ATOM 0 HG CYS A 199 -1.990 -4.492 -3.029 1.00 0.00 H new ATOM 193 N LEU A 200 -1.956 -3.922 -5.916 1.00 0.00 N ATOM 194 CA LEU A 200 -1.713 -5.119 -6.716 1.00 0.00 C ATOM 195 C LEU A 200 -3.004 -5.922 -6.921 1.00 0.00 C ATOM 196 O LEU A 200 -3.005 -6.918 -7.643 1.00 0.00 O ATOM 197 CB LEU A 200 -0.644 -6.007 -6.041 1.00 0.00 C ATOM 198 CG LEU A 200 0.511 -5.263 -5.341 1.00 0.00 C ATOM 199 CD1 LEU A 200 1.436 -6.264 -4.636 1.00 0.00 C ATOM 200 CD2 LEU A 200 1.333 -4.400 -6.311 1.00 0.00 C ATOM 0 H LEU A 200 -1.450 -3.936 -5.030 1.00 0.00 H new ATOM 0 HA LEU A 200 -1.350 -4.799 -7.693 1.00 0.00 H new ATOM 0 HB2 LEU A 200 -1.139 -6.641 -5.306 1.00 0.00 H new ATOM 0 HB3 LEU A 200 -0.219 -6.667 -6.797 1.00 0.00 H new ATOM 0 HG LEU A 200 0.057 -4.594 -4.610 1.00 0.00 H new ATOM 0 HD11 LEU A 200 2.248 -5.726 -4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 200 0.868 -6.822 -3.891 1.00 0.00 H new ATOM 0 HD13 LEU A 200 1.850 -6.956 -5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 200 2.132 -3.899 -5.765 1.00 0.00 H new ATOM 0 HD22 LEU A 200 1.765 -5.034 -7.085 1.00 0.00 H new ATOM 0 HD23 LEU A 200 0.686 -3.654 -6.772 1.00 0.00 H new ATOM 212 N CYS A 201 -4.094 -5.485 -6.273 1.00 0.00 N ATOM 213 CA CYS A 201 -5.401 -6.071 -6.328 1.00 0.00 C ATOM 214 C CYS A 201 -6.335 -5.337 -7.297 1.00 0.00 C ATOM 215 O CYS A 201 -7.416 -5.853 -7.576 1.00 0.00 O ATOM 216 CB CYS A 201 -5.963 -5.940 -4.926 1.00 0.00 C ATOM 217 SG CYS A 201 -5.141 -7.056 -3.760 1.00 0.00 S ATOM 0 H CYS A 201 -4.063 -4.665 -5.667 1.00 0.00 H new ATOM 0 HA CYS A 201 -5.329 -7.101 -6.678 1.00 0.00 H new ATOM 0 HB2 CYS A 201 -5.850 -4.911 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 201 -7.031 -6.155 -4.942 1.00 0.00 H new ATOM 0 HG CYS A 201 -3.906 -6.684 -3.601 1.00 0.00 H new ATOM 222 N HIS A 202 -5.930 -4.140 -7.761 1.00 0.00 N ATOM 223 CA HIS A 202 -6.696 -3.227 -8.599 1.00 0.00 C ATOM 224 C HIS A 202 -8.133 -3.050 -8.088 1.00 0.00 C ATOM 225 O HIS A 202 -9.098 -3.176 -8.840 1.00 0.00 O ATOM 226 CB HIS A 202 -6.543 -3.573 -10.093 1.00 0.00 C ATOM 227 CG HIS A 202 -6.978 -4.963 -10.489 1.00 0.00 C ATOM 228 ND1 HIS A 202 -8.269 -5.384 -10.707 1.00 0.00 N ATOM 229 CD2 HIS A 202 -6.165 -6.049 -10.678 1.00 0.00 C ATOM 230 CE1 HIS A 202 -8.229 -6.693 -11.011 1.00 0.00 C ATOM 231 NE2 HIS A 202 -6.965 -7.146 -11.009 1.00 0.00 N ATOM 0 H HIS A 202 -5.004 -3.772 -7.543 1.00 0.00 H new ATOM 0 HA HIS A 202 -6.273 -2.226 -8.515 1.00 0.00 H new ATOM 0 HB2 HIS A 202 -7.118 -2.852 -10.675 1.00 0.00 H new ATOM 0 HB3 HIS A 202 -5.497 -3.446 -10.372 1.00 0.00 H new ATOM 0 HD2 HIS A 202 -5.089 -6.056 -10.587 1.00 0.00 H new ATOM 0 HE1 HIS A 202 -9.097 -7.299 -11.228 1.00 0.00 H new ATOM 0 HE2 HIS A 202 -6.653 -8.096 -11.208 1.00 0.00 H new ATOM 239 N GLN A 203 -8.252 -2.759 -6.781 1.00 0.00 N ATOM 240 CA GLN A 203 -9.506 -2.462 -6.104 1.00 0.00 C ATOM 241 C GLN A 203 -9.172 -1.834 -4.750 1.00 0.00 C ATOM 242 O GLN A 203 -8.163 -2.181 -4.143 1.00 0.00 O ATOM 243 CB GLN A 203 -10.368 -3.731 -5.931 1.00 0.00 C ATOM 244 CG GLN A 203 -9.754 -4.772 -4.984 1.00 0.00 C ATOM 245 CD GLN A 203 -10.408 -6.142 -5.133 1.00 0.00 C ATOM 246 OE1 GLN A 203 -11.294 -6.502 -4.363 1.00 0.00 O ATOM 247 NE2 GLN A 203 -9.970 -6.922 -6.120 1.00 0.00 N ATOM 0 H GLN A 203 -7.447 -2.725 -6.156 1.00 0.00 H new ATOM 0 HA GLN A 203 -10.094 -1.768 -6.704 1.00 0.00 H new ATOM 0 HB2 GLN A 203 -11.349 -3.444 -5.553 1.00 0.00 H new ATOM 0 HB3 GLN A 203 -10.524 -4.189 -6.908 1.00 0.00 H new ATOM 0 HG2 GLN A 203 -8.686 -4.857 -5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 203 -9.859 -4.431 -3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 203 -9.232 -6.592 -6.742 1.00 0.00 H new ATOM 0 HE22 GLN A 203 -10.373 -7.850 -6.254 1.00 0.00 H new ATOM 256 N VAL A 204 -10.049 -0.937 -4.298 1.00 0.00 N ATOM 257 CA VAL A 204 -10.012 -0.236 -3.000 1.00 0.00 C ATOM 258 C VAL A 204 -11.393 -0.296 -2.304 1.00 0.00 C ATOM 259 O VAL A 204 -12.361 -0.788 -2.884 1.00 0.00 O ATOM 260 CB VAL A 204 -9.456 1.214 -3.120 1.00 0.00 C ATOM 261 CG1 VAL A 204 -8.674 1.614 -1.847 1.00 0.00 C ATOM 262 CG2 VAL A 204 -8.539 1.425 -4.336 1.00 0.00 C ATOM 0 H VAL A 204 -10.856 -0.659 -4.857 1.00 0.00 H new ATOM 0 HA VAL A 204 -9.304 -0.763 -2.360 1.00 0.00 H new ATOM 0 HB VAL A 204 -10.335 1.845 -3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 204 -8.296 2.631 -1.956 1.00 0.00 H new ATOM 0 HG12 VAL A 204 -9.336 1.564 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 204 -7.838 0.930 -1.704 1.00 0.00 H new ATOM 0 HG21 VAL A 204 -8.190 2.458 -4.354 1.00 0.00 H new ATOM 0 HG22 VAL A 204 -7.683 0.754 -4.267 1.00 0.00 H new ATOM 0 HG23 VAL A 204 -9.093 1.213 -5.251 1.00 0.00 H new ATOM 272 N SER A 205 -11.469 0.190 -1.052 1.00 0.00 N ATOM 273 CA SER A 205 -12.633 0.138 -0.155 1.00 0.00 C ATOM 274 C SER A 205 -13.015 -1.299 0.257 1.00 0.00 C ATOM 275 O SER A 205 -14.079 -1.803 -0.101 1.00 0.00 O ATOM 276 CB SER A 205 -13.795 0.973 -0.714 1.00 0.00 C ATOM 277 OG SER A 205 -14.754 1.210 0.296 1.00 0.00 O ATOM 0 H SER A 205 -10.673 0.656 -0.616 1.00 0.00 H new ATOM 0 HA SER A 205 -12.350 0.608 0.787 1.00 0.00 H new ATOM 0 HB2 SER A 205 -13.419 1.921 -1.099 1.00 0.00 H new ATOM 0 HB3 SER A 205 -14.259 0.451 -1.551 1.00 0.00 H new ATOM 0 HG SER A 205 -15.490 1.744 -0.070 1.00 0.00 H new ATOM 283 N TYR A 206 -12.100 -1.963 0.981 1.00 0.00 N ATOM 284 CA TYR A 206 -12.165 -3.370 1.381 1.00 0.00 C ATOM 285 C TYR A 206 -11.123 -3.627 2.481 1.00 0.00 C ATOM 286 O TYR A 206 -9.916 -3.566 2.234 1.00 0.00 O ATOM 287 CB TYR A 206 -11.965 -4.327 0.174 1.00 0.00 C ATOM 288 CG TYR A 206 -10.600 -4.359 -0.512 1.00 0.00 C ATOM 289 CD1 TYR A 206 -9.926 -3.162 -0.814 1.00 0.00 C ATOM 290 CD2 TYR A 206 -9.991 -5.586 -0.861 1.00 0.00 C ATOM 291 CE1 TYR A 206 -8.666 -3.180 -1.398 1.00 0.00 C ATOM 292 CE2 TYR A 206 -8.729 -5.609 -1.495 1.00 0.00 C ATOM 293 CZ TYR A 206 -8.062 -4.390 -1.761 1.00 0.00 C ATOM 294 OH TYR A 206 -6.859 -4.316 -2.394 1.00 0.00 O ATOM 0 H TYR A 206 -11.253 -1.506 1.318 1.00 0.00 H new ATOM 0 HA TYR A 206 -13.161 -3.578 1.772 1.00 0.00 H new ATOM 0 HB2 TYR A 206 -12.190 -5.339 0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 206 -12.709 -4.070 -0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 206 -10.395 -2.216 -0.589 1.00 0.00 H new ATOM 0 HD2 TYR A 206 -10.496 -6.515 -0.641 1.00 0.00 H new ATOM 0 HE1 TYR A 206 -8.146 -2.250 -1.574 1.00 0.00 H new ATOM 0 HE2 TYR A 206 -8.277 -6.549 -1.774 1.00 0.00 H new ATOM 0 HH TYR A 206 -6.456 -5.208 -2.436 1.00 0.00 H new ATOM 304 N GLY A 207 -11.591 -3.908 3.705 1.00 0.00 N ATOM 305 CA GLY A 207 -10.767 -4.152 4.867 1.00 0.00 C ATOM 306 C GLY A 207 -9.874 -2.968 5.223 1.00 0.00 C ATOM 307 O GLY A 207 -10.091 -1.821 4.832 1.00 0.00 O ATOM 0 H GLY A 207 -12.589 -3.971 3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 207 -11.408 -4.386 5.717 1.00 0.00 H new ATOM 0 HA3 GLY A 207 -10.144 -5.028 4.687 1.00 0.00 H new ATOM 311 N GLU A 208 -8.857 -3.321 5.998 1.00 0.00 N ATOM 312 CA GLU A 208 -7.706 -2.488 6.341 1.00 0.00 C ATOM 313 C GLU A 208 -6.844 -2.194 5.098 1.00 0.00 C ATOM 314 O GLU A 208 -6.691 -3.035 4.211 1.00 0.00 O ATOM 315 CB GLU A 208 -6.905 -3.130 7.491 1.00 0.00 C ATOM 316 CG GLU A 208 -6.702 -4.655 7.387 1.00 0.00 C ATOM 317 CD GLU A 208 -5.771 -5.223 8.466 1.00 0.00 C ATOM 318 OE1 GLU A 208 -5.669 -4.605 9.550 1.00 0.00 O ATOM 319 OE2 GLU A 208 -5.178 -6.289 8.191 1.00 0.00 O ATOM 0 H GLU A 208 -8.808 -4.244 6.428 1.00 0.00 H new ATOM 0 HA GLU A 208 -8.060 -1.522 6.700 1.00 0.00 H new ATOM 0 HB2 GLU A 208 -5.926 -2.653 7.539 1.00 0.00 H new ATOM 0 HB3 GLU A 208 -7.413 -2.912 8.430 1.00 0.00 H new ATOM 0 HG2 GLU A 208 -7.671 -5.148 7.458 1.00 0.00 H new ATOM 0 HG3 GLU A 208 -6.295 -4.893 6.405 1.00 0.00 H new ATOM 326 N MET A 209 -6.301 -0.969 5.044 1.00 0.00 N ATOM 327 CA MET A 209 -5.639 -0.351 3.887 1.00 0.00 C ATOM 328 C MET A 209 -4.549 0.607 4.385 1.00 0.00 C ATOM 329 O MET A 209 -4.632 1.112 5.505 1.00 0.00 O ATOM 330 CB MET A 209 -6.702 0.413 3.072 1.00 0.00 C ATOM 331 CG MET A 209 -7.759 -0.524 2.462 1.00 0.00 C ATOM 332 SD MET A 209 -8.964 0.242 1.354 1.00 0.00 S ATOM 333 CE MET A 209 -9.915 1.230 2.539 1.00 0.00 C ATOM 0 H MET A 209 -6.313 -0.348 5.853 1.00 0.00 H new ATOM 0 HA MET A 209 -5.174 -1.108 3.255 1.00 0.00 H new ATOM 0 HB2 MET A 209 -7.195 1.142 3.716 1.00 0.00 H new ATOM 0 HB3 MET A 209 -6.212 0.972 2.274 1.00 0.00 H new ATOM 0 HG2 MET A 209 -7.242 -1.312 1.914 1.00 0.00 H new ATOM 0 HG3 MET A 209 -8.301 -1.005 3.276 1.00 0.00 H new ATOM 0 HE1 MET A 209 -10.715 1.755 2.016 1.00 0.00 H new ATOM 0 HE2 MET A 209 -10.345 0.575 3.296 1.00 0.00 H new ATOM 0 HE3 MET A 209 -9.258 1.956 3.018 1.00 0.00 H new ATOM 343 N ILE A 210 -3.518 0.845 3.558 1.00 0.00 N ATOM 344 CA ILE A 210 -2.319 1.574 3.931 1.00 0.00 C ATOM 345 C ILE A 210 -1.902 2.426 2.729 1.00 0.00 C ATOM 346 O ILE A 210 -2.740 3.092 2.121 1.00 0.00 O ATOM 347 CB ILE A 210 -1.271 0.591 4.537 1.00 0.00 C ATOM 348 CG1 ILE A 210 -0.068 1.305 5.188 1.00 0.00 C ATOM 349 CG2 ILE A 210 -0.801 -0.573 3.643 1.00 0.00 C ATOM 350 CD1 ILE A 210 0.546 0.546 6.370 1.00 0.00 C ATOM 0 H ILE A 210 -3.506 0.523 2.590 1.00 0.00 H new ATOM 0 HA ILE A 210 -2.466 2.288 4.741 1.00 0.00 H new ATOM 0 HB ILE A 210 -1.860 0.109 5.317 1.00 0.00 H new ATOM 0 HG12 ILE A 210 0.701 1.461 4.431 1.00 0.00 H new ATOM 0 HG13 ILE A 210 -0.385 2.291 5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 210 -0.075 -1.178 4.186 1.00 0.00 H new ATOM 0 HG22 ILE A 210 -1.657 -1.191 3.370 1.00 0.00 H new ATOM 0 HG23 ILE A 210 -0.339 -0.174 2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 210 1.385 1.114 6.771 1.00 0.00 H new ATOM 0 HD12 ILE A 210 -0.206 0.413 7.147 1.00 0.00 H new ATOM 0 HD13 ILE A 210 0.896 -0.430 6.033 1.00 0.00 H new ATOM 362 N GLY A 211 -0.610 2.443 2.421 1.00 0.00 N ATOM 363 CA GLY A 211 0.012 3.329 1.467 1.00 0.00 C ATOM 364 C GLY A 211 1.449 3.657 1.818 1.00 0.00 C ATOM 365 O GLY A 211 1.759 4.016 2.953 1.00 0.00 O ATOM 0 H GLY A 211 0.057 1.805 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 211 -0.020 2.871 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 211 -0.563 4.253 1.409 1.00 0.00 H new ATOM 369 N CYS A 212 2.306 3.531 0.798 1.00 0.00 N ATOM 370 CA CYS A 212 3.718 3.884 0.859 1.00 0.00 C ATOM 371 C CYS A 212 3.833 5.384 1.134 1.00 0.00 C ATOM 372 O CYS A 212 3.336 6.196 0.353 1.00 0.00 O ATOM 373 CB CYS A 212 4.459 3.464 -0.422 1.00 0.00 C ATOM 374 SG CYS A 212 6.190 4.009 -0.317 1.00 0.00 S ATOM 0 H CYS A 212 2.023 3.171 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 212 4.200 3.340 1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 212 4.413 2.382 -0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 212 3.979 3.905 -1.295 1.00 0.00 H new ATOM 0 HG CYS A 212 6.837 3.604 -1.369 1.00 0.00 H new ATOM 379 N ASP A 213 4.497 5.726 2.246 1.00 0.00 N ATOM 380 CA ASP A 213 4.701 7.090 2.727 1.00 0.00 C ATOM 381 C ASP A 213 5.577 7.949 1.792 1.00 0.00 C ATOM 382 O ASP A 213 5.806 9.119 2.099 1.00 0.00 O ATOM 383 CB ASP A 213 5.312 7.043 4.139 1.00 0.00 C ATOM 384 CG ASP A 213 4.376 6.483 5.217 1.00 0.00 C ATOM 385 OD1 ASP A 213 3.946 5.317 5.081 1.00 0.00 O ATOM 386 OD2 ASP A 213 4.156 7.212 6.209 1.00 0.00 O ATOM 0 H ASP A 213 4.922 5.028 2.857 1.00 0.00 H new ATOM 0 HA ASP A 213 3.724 7.573 2.748 1.00 0.00 H new ATOM 0 HB2 ASP A 213 6.217 6.436 4.110 1.00 0.00 H new ATOM 0 HB3 ASP A 213 5.613 8.051 4.425 1.00 0.00 H new ATOM 391 N ASP A 214 6.087 7.395 0.678 1.00 0.00 N ATOM 392 CA ASP A 214 6.730 8.151 -0.388 1.00 0.00 C ATOM 393 C ASP A 214 5.651 8.980 -1.108 1.00 0.00 C ATOM 394 O ASP A 214 4.755 8.387 -1.714 1.00 0.00 O ATOM 395 CB ASP A 214 7.405 7.153 -1.343 1.00 0.00 C ATOM 396 CG ASP A 214 8.066 7.793 -2.566 1.00 0.00 C ATOM 397 OD1 ASP A 214 8.449 8.980 -2.475 1.00 0.00 O ATOM 398 OD2 ASP A 214 8.180 7.067 -3.577 1.00 0.00 O ATOM 0 H ASP A 214 6.059 6.391 0.499 1.00 0.00 H new ATOM 0 HA ASP A 214 7.490 8.831 -0.002 1.00 0.00 H new ATOM 0 HB2 ASP A 214 8.159 6.593 -0.790 1.00 0.00 H new ATOM 0 HB3 ASP A 214 6.660 6.434 -1.683 1.00 0.00 H new ATOM 403 N PRO A 215 5.714 10.330 -1.076 1.00 0.00 N ATOM 404 CA PRO A 215 4.742 11.194 -1.742 1.00 0.00 C ATOM 405 C PRO A 215 4.961 11.288 -3.263 1.00 0.00 C ATOM 406 O PRO A 215 4.311 12.094 -3.926 1.00 0.00 O ATOM 407 CB PRO A 215 4.902 12.553 -1.053 1.00 0.00 C ATOM 408 CG PRO A 215 6.400 12.598 -0.761 1.00 0.00 C ATOM 409 CD PRO A 215 6.718 11.146 -0.403 1.00 0.00 C ATOM 0 HA PRO A 215 3.730 10.798 -1.651 1.00 0.00 H new ATOM 0 HB2 PRO A 215 4.589 13.375 -1.697 1.00 0.00 H new ATOM 0 HB3 PRO A 215 4.308 12.619 -0.141 1.00 0.00 H new ATOM 0 HG2 PRO A 215 6.971 12.936 -1.626 1.00 0.00 H new ATOM 0 HG3 PRO A 215 6.632 13.277 0.059 1.00 0.00 H new ATOM 0 HD2 PRO A 215 7.722 10.876 -0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 215 6.683 10.995 0.676 1.00 0.00 H new ATOM 417 N ASP A 216 5.851 10.447 -3.805 1.00 0.00 N ATOM 418 CA ASP A 216 6.134 10.300 -5.226 1.00 0.00 C ATOM 419 C ASP A 216 5.923 8.838 -5.661 1.00 0.00 C ATOM 420 O ASP A 216 6.212 8.498 -6.807 1.00 0.00 O ATOM 421 CB ASP A 216 7.557 10.820 -5.500 1.00 0.00 C ATOM 422 CG ASP A 216 7.852 11.005 -6.991 1.00 0.00 C ATOM 423 OD1 ASP A 216 7.124 11.800 -7.625 1.00 0.00 O ATOM 424 OD2 ASP A 216 8.815 10.366 -7.470 1.00 0.00 O ATOM 0 H ASP A 216 6.418 9.823 -3.230 1.00 0.00 H new ATOM 0 HA ASP A 216 5.444 10.894 -5.825 1.00 0.00 H new ATOM 0 HB2 ASP A 216 7.694 11.772 -4.988 1.00 0.00 H new ATOM 0 HB3 ASP A 216 8.280 10.123 -5.076 1.00 0.00 H new ATOM 429 N CYS A 217 5.385 7.976 -4.774 1.00 0.00 N ATOM 430 CA CYS A 217 4.981 6.626 -5.140 1.00 0.00 C ATOM 431 C CYS A 217 3.886 6.685 -6.214 1.00 0.00 C ATOM 432 O CYS A 217 2.885 7.384 -6.058 1.00 0.00 O ATOM 433 CB CYS A 217 4.482 5.886 -3.899 1.00 0.00 C ATOM 434 SG CYS A 217 4.187 4.140 -4.287 1.00 0.00 S ATOM 0 H CYS A 217 5.224 8.205 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 217 5.836 6.086 -5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 217 5.216 5.969 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 217 3.562 6.346 -3.538 1.00 0.00 H new ATOM 0 HG CYS A 217 4.591 3.401 -3.297 1.00 0.00 H new ATOM 440 N SER A 218 4.080 5.903 -7.281 1.00 0.00 N ATOM 441 CA SER A 218 3.218 5.849 -8.468 1.00 0.00 C ATOM 442 C SER A 218 1.893 5.099 -8.234 1.00 0.00 C ATOM 443 O SER A 218 1.150 4.856 -9.183 1.00 0.00 O ATOM 444 CB SER A 218 3.990 5.189 -9.622 1.00 0.00 C ATOM 445 OG SER A 218 5.194 5.879 -9.887 1.00 0.00 O ATOM 0 H SER A 218 4.873 5.265 -7.345 1.00 0.00 H new ATOM 0 HA SER A 218 2.950 6.877 -8.713 1.00 0.00 H new ATOM 0 HB2 SER A 218 4.209 4.151 -9.371 1.00 0.00 H new ATOM 0 HB3 SER A 218 3.370 5.176 -10.518 1.00 0.00 H new ATOM 0 HG SER A 218 5.668 5.439 -10.624 1.00 0.00 H new ATOM 451 N ILE A 219 1.620 4.705 -6.982 1.00 0.00 N ATOM 452 CA ILE A 219 0.533 3.822 -6.570 1.00 0.00 C ATOM 453 C ILE A 219 -0.154 4.390 -5.315 1.00 0.00 C ATOM 454 O ILE A 219 -1.378 4.330 -5.216 1.00 0.00 O ATOM 455 CB ILE A 219 1.134 2.422 -6.308 1.00 0.00 C ATOM 456 CG1 ILE A 219 1.808 1.753 -7.528 1.00 0.00 C ATOM 457 CG2 ILE A 219 0.085 1.487 -5.699 1.00 0.00 C ATOM 458 CD1 ILE A 219 0.857 1.368 -8.667 1.00 0.00 C ATOM 0 H ILE A 219 2.185 5.014 -6.191 1.00 0.00 H new ATOM 0 HA ILE A 219 -0.227 3.746 -7.347 1.00 0.00 H new ATOM 0 HB ILE A 219 1.942 2.596 -5.597 1.00 0.00 H new ATOM 0 HG12 ILE A 219 2.566 2.431 -7.922 1.00 0.00 H new ATOM 0 HG13 ILE A 219 2.327 0.856 -7.190 1.00 0.00 H new ATOM 0 HG21 ILE A 219 0.529 0.507 -5.523 1.00 0.00 H new ATOM 0 HG22 ILE A 219 -0.267 1.901 -4.754 1.00 0.00 H new ATOM 0 HG23 ILE A 219 -0.755 1.386 -6.386 1.00 0.00 H new ATOM 0 HD11 ILE A 219 1.425 0.907 -9.475 1.00 0.00 H new ATOM 0 HD12 ILE A 219 0.113 0.662 -8.297 1.00 0.00 H new ATOM 0 HD13 ILE A 219 0.356 2.261 -9.040 1.00 0.00 H new ATOM 470 N GLU A 220 0.637 4.984 -4.407 1.00 0.00 N ATOM 471 CA GLU A 220 0.242 5.772 -3.231 1.00 0.00 C ATOM 472 C GLU A 220 -0.385 4.969 -2.073 1.00 0.00 C ATOM 473 O GLU A 220 -0.009 5.205 -0.928 1.00 0.00 O ATOM 474 CB GLU A 220 -0.555 7.029 -3.668 1.00 0.00 C ATOM 475 CG GLU A 220 -1.989 7.191 -3.132 1.00 0.00 C ATOM 476 CD GLU A 220 -2.053 7.595 -1.653 1.00 0.00 C ATOM 477 OE1 GLU A 220 -1.394 8.598 -1.299 1.00 0.00 O ATOM 478 OE2 GLU A 220 -2.777 6.908 -0.900 1.00 0.00 O ATOM 0 H GLU A 220 1.652 4.919 -4.484 1.00 0.00 H new ATOM 0 HA GLU A 220 1.163 6.120 -2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 220 0.016 7.908 -3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 220 -0.602 7.034 -4.757 1.00 0.00 H new ATOM 0 HG2 GLU A 220 -2.507 7.943 -3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 220 -2.526 6.252 -3.267 1.00 0.00 H new ATOM 485 N TRP A 221 -1.272 4.002 -2.354 1.00 0.00 N ATOM 486 CA TRP A 221 -2.006 3.187 -1.381 1.00 0.00 C ATOM 487 C TRP A 221 -1.808 1.708 -1.732 1.00 0.00 C ATOM 488 O TRP A 221 -1.678 1.337 -2.898 1.00 0.00 O ATOM 489 CB TRP A 221 -3.481 3.600 -1.319 1.00 0.00 C ATOM 490 CG TRP A 221 -4.397 2.665 -1.994 1.00 0.00 C ATOM 491 CD1 TRP A 221 -4.755 2.715 -3.286 1.00 0.00 C ATOM 492 CD2 TRP A 221 -4.913 1.425 -1.458 1.00 0.00 C ATOM 493 NE1 TRP A 221 -5.393 1.539 -3.615 1.00 0.00 N ATOM 494 CE2 TRP A 221 -5.469 0.683 -2.535 1.00 0.00 C ATOM 495 CE3 TRP A 221 -4.855 0.817 -0.188 1.00 0.00 C ATOM 496 CZ2 TRP A 221 -5.917 -0.632 -2.366 1.00 0.00 C ATOM 497 CZ3 TRP A 221 -5.343 -0.486 -0.008 1.00 0.00 C ATOM 498 CH2 TRP A 221 -5.834 -1.222 -1.093 1.00 0.00 C ATOM 0 H TRP A 221 -1.507 3.757 -3.316 1.00 0.00 H new ATOM 0 HA TRP A 221 -1.614 3.351 -0.377 1.00 0.00 H new ATOM 0 HB2 TRP A 221 -3.778 3.692 -0.274 1.00 0.00 H new ATOM 0 HB3 TRP A 221 -3.590 4.587 -1.769 1.00 0.00 H new ATOM 0 HD1 TRP A 221 -4.573 3.541 -3.958 1.00 0.00 H new ATOM 0 HE1 TRP A 221 -5.763 1.327 -4.542 1.00 0.00 H new ATOM 0 HE3 TRP A 221 -4.434 1.355 0.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 221 -6.320 -1.185 -3.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 221 -5.340 -0.926 0.978 1.00 0.00 H new ATOM 0 HH2 TRP A 221 -6.150 -2.245 -0.952 1.00 0.00 H new ATOM 509 N PHE A 222 -1.811 0.858 -0.703 1.00 0.00 N ATOM 510 CA PHE A 222 -1.518 -0.567 -0.817 1.00 0.00 C ATOM 511 C PHE A 222 -2.311 -1.299 0.249 1.00 0.00 C ATOM 512 O PHE A 222 -2.669 -0.726 1.274 1.00 0.00 O ATOM 513 CB PHE A 222 -0.027 -0.832 -0.566 1.00 0.00 C ATOM 514 CG PHE A 222 0.884 -0.349 -1.669 1.00 0.00 C ATOM 515 CD1 PHE A 222 1.283 0.997 -1.700 1.00 0.00 C ATOM 516 CD2 PHE A 222 1.297 -1.233 -2.683 1.00 0.00 C ATOM 517 CE1 PHE A 222 2.068 1.478 -2.754 1.00 0.00 C ATOM 518 CE2 PHE A 222 2.112 -0.763 -3.724 1.00 0.00 C ATOM 519 CZ PHE A 222 2.498 0.588 -3.750 1.00 0.00 C ATOM 0 H PHE A 222 -2.022 1.150 0.251 1.00 0.00 H new ATOM 0 HA PHE A 222 -1.781 -0.908 -1.818 1.00 0.00 H new ATOM 0 HB2 PHE A 222 0.264 -0.349 0.367 1.00 0.00 H new ATOM 0 HB3 PHE A 222 0.122 -1.903 -0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 222 0.982 1.665 -0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 222 0.988 -2.268 -2.660 1.00 0.00 H new ATOM 0 HE1 PHE A 222 2.340 2.522 -2.800 1.00 0.00 H new ATOM 0 HE2 PHE A 222 2.441 -1.436 -4.502 1.00 0.00 H new ATOM 0 HZ PHE A 222 3.134 0.946 -4.547 1.00 0.00 H new ATOM 529 N HIS A 223 -2.570 -2.582 0.008 1.00 0.00 N ATOM 530 CA HIS A 223 -3.384 -3.387 0.891 1.00 0.00 C ATOM 531 C HIS A 223 -2.520 -3.920 2.031 1.00 0.00 C ATOM 532 O HIS A 223 -1.367 -4.299 1.831 1.00 0.00 O ATOM 533 CB HIS A 223 -4.053 -4.484 0.056 1.00 0.00 C ATOM 534 CG HIS A 223 -5.307 -5.078 0.638 1.00 0.00 C ATOM 535 ND1 HIS A 223 -5.738 -6.380 0.391 1.00 0.00 N ATOM 536 CD2 HIS A 223 -6.250 -4.422 1.378 1.00 0.00 C ATOM 537 CE1 HIS A 223 -6.910 -6.491 1.037 1.00 0.00 C ATOM 538 NE2 HIS A 223 -7.246 -5.332 1.630 1.00 0.00 N ATOM 0 H HIS A 223 -2.218 -3.085 -0.807 1.00 0.00 H new ATOM 0 HA HIS A 223 -4.177 -2.805 1.359 1.00 0.00 H new ATOM 0 HB2 HIS A 223 -4.290 -4.073 -0.926 1.00 0.00 H new ATOM 0 HB3 HIS A 223 -3.332 -5.286 -0.100 1.00 0.00 H new ATOM 0 HD2 HIS A 223 -6.218 -3.392 1.701 1.00 0.00 H new ATOM 0 HE1 HIS A 223 -7.504 -7.392 1.075 1.00 0.00 H new ATOM 0 HE2 HIS A 223 -8.093 -5.159 2.172 1.00 0.00 H new ATOM 546 N PHE A 224 -3.122 -3.973 3.222 1.00 0.00 N ATOM 547 CA PHE A 224 -2.588 -4.628 4.417 1.00 0.00 C ATOM 548 C PHE A 224 -2.331 -6.131 4.212 1.00 0.00 C ATOM 549 O PHE A 224 -1.711 -6.745 5.070 1.00 0.00 O ATOM 550 CB PHE A 224 -3.578 -4.435 5.579 1.00 0.00 C ATOM 551 CG PHE A 224 -3.154 -3.463 6.661 1.00 0.00 C ATOM 552 CD1 PHE A 224 -3.218 -2.079 6.430 1.00 0.00 C ATOM 553 CD2 PHE A 224 -2.774 -3.940 7.930 1.00 0.00 C ATOM 554 CE1 PHE A 224 -2.923 -1.175 7.467 1.00 0.00 C ATOM 555 CE2 PHE A 224 -2.476 -3.037 8.964 1.00 0.00 C ATOM 556 CZ PHE A 224 -2.551 -1.654 8.734 1.00 0.00 C ATOM 0 H PHE A 224 -4.032 -3.543 3.386 1.00 0.00 H new ATOM 0 HA PHE A 224 -1.626 -4.166 4.639 1.00 0.00 H new ATOM 0 HB2 PHE A 224 -4.529 -4.097 5.167 1.00 0.00 H new ATOM 0 HB3 PHE A 224 -3.758 -5.406 6.041 1.00 0.00 H new ATOM 0 HD1 PHE A 224 -3.494 -1.708 5.454 1.00 0.00 H new ATOM 0 HD2 PHE A 224 -2.711 -5.003 8.109 1.00 0.00 H new ATOM 0 HE1 PHE A 224 -2.983 -0.112 7.289 1.00 0.00 H new ATOM 0 HE2 PHE A 224 -2.189 -3.407 9.937 1.00 0.00 H new ATOM 0 HZ PHE A 224 -2.323 -0.960 9.529 1.00 0.00 H new ATOM 566 N ALA A 225 -2.767 -6.728 3.094 1.00 0.00 N ATOM 567 CA ALA A 225 -2.478 -8.104 2.729 1.00 0.00 C ATOM 568 C ALA A 225 -1.631 -8.205 1.452 1.00 0.00 C ATOM 569 O ALA A 225 -1.169 -9.298 1.131 1.00 0.00 O ATOM 570 CB ALA A 225 -3.791 -8.886 2.617 1.00 0.00 C ATOM 0 H ALA A 225 -3.346 -6.246 2.406 1.00 0.00 H new ATOM 0 HA ALA A 225 -1.871 -8.551 3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 225 -3.577 -9.919 2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 225 -4.310 -8.865 3.575 1.00 0.00 H new ATOM 0 HB3 ALA A 225 -4.421 -8.431 1.853 1.00 0.00 H new ATOM 576 N CYS A 226 -1.368 -7.082 0.760 1.00 0.00 N ATOM 577 CA CYS A 226 -0.392 -7.018 -0.326 1.00 0.00 C ATOM 578 C CYS A 226 1.059 -6.896 0.177 1.00 0.00 C ATOM 579 O CYS A 226 1.989 -6.871 -0.627 1.00 0.00 O ATOM 580 CB CYS A 226 -0.768 -5.883 -1.256 1.00 0.00 C ATOM 581 SG CYS A 226 -1.987 -6.493 -2.452 1.00 0.00 S ATOM 0 H CYS A 226 -1.832 -6.193 0.945 1.00 0.00 H new ATOM 0 HA CYS A 226 -0.423 -7.960 -0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 226 -1.180 -5.049 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 226 0.116 -5.510 -1.774 1.00 0.00 H new ATOM 0 HG CYS A 226 -3.182 -6.366 -1.956 1.00 0.00 H new ATOM 587 N VAL A 227 1.237 -6.863 1.504 1.00 0.00 N ATOM 588 CA VAL A 227 2.511 -6.924 2.220 1.00 0.00 C ATOM 589 C VAL A 227 2.474 -7.963 3.359 1.00 0.00 C ATOM 590 O VAL A 227 3.509 -8.293 3.937 1.00 0.00 O ATOM 591 CB VAL A 227 2.886 -5.505 2.699 1.00 0.00 C ATOM 592 CG1 VAL A 227 1.782 -4.898 3.584 1.00 0.00 C ATOM 593 CG2 VAL A 227 4.247 -5.453 3.417 1.00 0.00 C ATOM 0 H VAL A 227 0.445 -6.788 2.142 1.00 0.00 H new ATOM 0 HA VAL A 227 3.296 -7.269 1.547 1.00 0.00 H new ATOM 0 HB VAL A 227 2.980 -4.899 1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 227 2.080 -3.899 3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 227 0.854 -4.836 3.016 1.00 0.00 H new ATOM 0 HG13 VAL A 227 1.630 -5.529 4.460 1.00 0.00 H new ATOM 0 HG21 VAL A 227 4.455 -4.430 3.730 1.00 0.00 H new ATOM 0 HG22 VAL A 227 4.222 -6.102 4.292 1.00 0.00 H new ATOM 0 HG23 VAL A 227 5.030 -5.791 2.738 1.00 0.00 H new ATOM 603 N GLY A 228 1.288 -8.508 3.651 1.00 0.00 N ATOM 604 CA GLY A 228 1.060 -9.463 4.728 1.00 0.00 C ATOM 605 C GLY A 228 1.151 -8.830 6.121 1.00 0.00 C ATOM 606 O GLY A 228 1.661 -9.476 7.034 1.00 0.00 O ATOM 0 H GLY A 228 0.441 -8.288 3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 228 0.075 -9.914 4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 228 1.791 -10.268 4.653 1.00 0.00 H new ATOM 610 N LEU A 229 0.686 -7.579 6.284 1.00 0.00 N ATOM 611 CA LEU A 229 0.551 -6.954 7.602 1.00 0.00 C ATOM 612 C LEU A 229 -0.546 -7.653 8.423 1.00 0.00 C ATOM 613 O LEU A 229 -1.449 -8.292 7.882 1.00 0.00 O ATOM 614 CB LEU A 229 0.253 -5.444 7.468 1.00 0.00 C ATOM 615 CG LEU A 229 1.493 -4.584 7.157 1.00 0.00 C ATOM 616 CD1 LEU A 229 1.041 -3.192 6.696 1.00 0.00 C ATOM 617 CD2 LEU A 229 2.432 -4.435 8.364 1.00 0.00 C ATOM 0 H LEU A 229 0.397 -6.981 5.510 1.00 0.00 H new ATOM 0 HA LEU A 229 1.499 -7.066 8.129 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -0.484 -5.299 6.678 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -0.199 -5.090 8.395 1.00 0.00 H new ATOM 0 HG LEU A 229 2.051 -5.094 6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 229 1.916 -2.580 6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 229 0.428 -3.287 5.799 1.00 0.00 H new ATOM 0 HD13 LEU A 229 0.457 -2.719 7.486 1.00 0.00 H new ATOM 0 HD21 LEU A 229 3.287 -3.820 8.086 1.00 0.00 H new ATOM 0 HD22 LEU A 229 1.896 -3.961 9.186 1.00 0.00 H new ATOM 0 HD23 LEU A 229 2.780 -5.419 8.678 1.00 0.00 H new ATOM 746 N TRP A 237 6.231 3.840 6.339 1.00 0.00 N ATOM 747 CA TRP A 237 6.107 2.534 5.694 1.00 0.00 C ATOM 748 C TRP A 237 6.436 2.659 4.197 1.00 0.00 C ATOM 749 O TRP A 237 6.337 3.740 3.614 1.00 0.00 O ATOM 750 CB TRP A 237 4.702 1.963 5.937 1.00 0.00 C ATOM 751 CG TRP A 237 4.421 0.603 5.358 1.00 0.00 C ATOM 752 CD1 TRP A 237 4.710 -0.584 5.935 1.00 0.00 C ATOM 753 CD2 TRP A 237 3.824 0.268 4.067 1.00 0.00 C ATOM 754 NE1 TRP A 237 4.343 -1.618 5.095 1.00 0.00 N ATOM 755 CE2 TRP A 237 3.801 -1.148 3.917 1.00 0.00 C ATOM 756 CE3 TRP A 237 3.337 1.028 2.987 1.00 0.00 C ATOM 757 CZ2 TRP A 237 3.319 -1.763 2.750 1.00 0.00 C ATOM 758 CZ3 TRP A 237 2.864 0.422 1.806 1.00 0.00 C ATOM 759 CH2 TRP A 237 2.834 -0.976 1.699 1.00 0.00 C ATOM 0 HA TRP A 237 6.822 1.835 6.128 1.00 0.00 H new ATOM 0 HB2 TRP A 237 4.534 1.917 7.013 1.00 0.00 H new ATOM 0 HB3 TRP A 237 3.974 2.664 5.530 1.00 0.00 H new ATOM 0 HD1 TRP A 237 5.161 -0.707 6.909 1.00 0.00 H new ATOM 0 HE1 TRP A 237 4.459 -2.606 5.318 1.00 0.00 H new ATOM 0 HE3 TRP A 237 3.326 2.105 3.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 237 3.323 -2.840 2.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 237 2.525 1.034 0.983 1.00 0.00 H new ATOM 0 HH2 TRP A 237 2.438 -1.443 0.809 1.00 0.00 H new ATOM 770 N PHE A 238 6.803 1.535 3.569 1.00 0.00 N ATOM 771 CA PHE A 238 7.111 1.458 2.147 1.00 0.00 C ATOM 772 C PHE A 238 6.533 0.164 1.571 1.00 0.00 C ATOM 773 O PHE A 238 6.589 -0.887 2.212 1.00 0.00 O ATOM 774 CB PHE A 238 8.633 1.488 1.931 1.00 0.00 C ATOM 775 CG PHE A 238 9.329 2.767 2.363 1.00 0.00 C ATOM 776 CD1 PHE A 238 9.392 3.873 1.492 1.00 0.00 C ATOM 777 CD2 PHE A 238 9.941 2.848 3.629 1.00 0.00 C ATOM 778 CE1 PHE A 238 10.068 5.043 1.877 1.00 0.00 C ATOM 779 CE2 PHE A 238 10.618 4.019 4.015 1.00 0.00 C ATOM 780 CZ PHE A 238 10.685 5.115 3.137 1.00 0.00 C ATOM 0 H PHE A 238 6.894 0.640 4.050 1.00 0.00 H new ATOM 0 HA PHE A 238 6.667 2.314 1.639 1.00 0.00 H new ATOM 0 HB2 PHE A 238 9.076 0.653 2.473 1.00 0.00 H new ATOM 0 HB3 PHE A 238 8.836 1.324 0.873 1.00 0.00 H new ATOM 0 HD1 PHE A 238 8.918 3.821 0.523 1.00 0.00 H new ATOM 0 HD2 PHE A 238 9.890 2.008 4.306 1.00 0.00 H new ATOM 0 HE1 PHE A 238 10.113 5.887 1.204 1.00 0.00 H new ATOM 0 HE2 PHE A 238 11.087 4.076 4.986 1.00 0.00 H new ATOM 0 HZ PHE A 238 11.210 6.012 3.431 1.00 0.00 H new ATOM 790 N CYS A 239 6.011 0.239 0.338 1.00 0.00 N ATOM 791 CA CYS A 239 5.516 -0.911 -0.405 1.00 0.00 C ATOM 792 C CYS A 239 6.649 -1.886 -0.766 1.00 0.00 C ATOM 793 O CYS A 239 7.812 -1.487 -0.713 1.00 0.00 O ATOM 794 CB CYS A 239 4.724 -0.381 -1.600 1.00 0.00 C ATOM 795 SG CYS A 239 5.763 0.251 -2.938 1.00 0.00 S ATOM 0 H CYS A 239 5.923 1.118 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 239 4.844 -1.516 0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 239 4.092 -1.180 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 239 4.060 0.414 -1.261 1.00 0.00 H new ATOM 0 HG CYS A 239 5.028 0.911 -3.783 1.00 0.00 H new ATOM 801 N PRO A 240 6.350 -3.145 -1.152 1.00 0.00 N ATOM 802 CA PRO A 240 7.353 -4.151 -1.515 1.00 0.00 C ATOM 803 C PRO A 240 8.005 -3.888 -2.894 1.00 0.00 C ATOM 804 O PRO A 240 8.369 -4.829 -3.597 1.00 0.00 O ATOM 805 CB PRO A 240 6.619 -5.497 -1.414 1.00 0.00 C ATOM 806 CG PRO A 240 5.184 -5.135 -1.777 1.00 0.00 C ATOM 807 CD PRO A 240 5.021 -3.751 -1.154 1.00 0.00 C ATOM 0 HA PRO A 240 8.212 -4.128 -0.845 1.00 0.00 H new ATOM 0 HB2 PRO A 240 7.034 -6.235 -2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 240 6.687 -5.919 -0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 240 5.032 -5.114 -2.856 1.00 0.00 H new ATOM 0 HG3 PRO A 240 4.470 -5.850 -1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 240 4.319 -3.146 -1.728 1.00 0.00 H new ATOM 0 HD3 PRO A 240 4.625 -3.824 -0.141 1.00 0.00 H new ATOM 815 N ARG A 241 8.164 -2.609 -3.276 1.00 0.00 N ATOM 816 CA ARG A 241 8.919 -2.161 -4.444 1.00 0.00 C ATOM 817 C ARG A 241 9.790 -0.958 -4.065 1.00 0.00 C ATOM 818 O ARG A 241 10.947 -0.881 -4.472 1.00 0.00 O ATOM 819 CB ARG A 241 7.975 -1.796 -5.603 1.00 0.00 C ATOM 820 CG ARG A 241 7.168 -2.993 -6.132 1.00 0.00 C ATOM 821 CD ARG A 241 6.298 -2.613 -7.338 1.00 0.00 C ATOM 822 NE ARG A 241 7.111 -2.265 -8.515 1.00 0.00 N ATOM 823 CZ ARG A 241 6.651 -1.728 -9.654 1.00 0.00 C ATOM 824 NH1 ARG A 241 5.355 -1.457 -9.832 1.00 0.00 N ATOM 825 NH2 ARG A 241 7.507 -1.453 -10.638 1.00 0.00 N ATOM 0 H ARG A 241 7.752 -1.835 -2.755 1.00 0.00 H new ATOM 0 HA ARG A 241 9.560 -2.977 -4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 241 7.285 -1.021 -5.270 1.00 0.00 H new ATOM 0 HB3 ARG A 241 8.560 -1.372 -6.419 1.00 0.00 H new ATOM 0 HG2 ARG A 241 7.851 -3.794 -6.416 1.00 0.00 H new ATOM 0 HG3 ARG A 241 6.534 -3.383 -5.336 1.00 0.00 H new ATOM 0 HD2 ARG A 241 5.638 -3.445 -7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 241 5.661 -1.769 -7.074 1.00 0.00 H new ATOM 0 HE ARG A 241 8.113 -2.449 -8.459 1.00 0.00 H new ATOM 0 HH11 ARG A 241 4.685 -1.659 -9.090 1.00 0.00 H new ATOM 0 HH12 ARG A 241 5.035 -1.048 -10.710 1.00 0.00 H new ATOM 0 HH21 ARG A 241 8.501 -1.651 -10.520 1.00 0.00 H new ATOM 0 HH22 ARG A 241 7.168 -1.044 -11.509 1.00 0.00 H new ATOM 839 N CYS A 242 9.246 -0.063 -3.232 1.00 0.00 N ATOM 840 CA CYS A 242 9.915 1.041 -2.590 1.00 0.00 C ATOM 841 C CYS A 242 10.884 0.574 -1.490 1.00 0.00 C ATOM 842 O CYS A 242 11.907 1.216 -1.267 1.00 0.00 O ATOM 843 CB CYS A 242 8.784 1.859 -1.979 1.00 0.00 C ATOM 844 SG CYS A 242 7.951 2.894 -3.218 1.00 0.00 S ATOM 0 H CYS A 242 8.258 -0.107 -2.981 1.00 0.00 H new ATOM 0 HA CYS A 242 10.524 1.603 -3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 242 8.058 1.188 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 242 9.181 2.492 -1.185 1.00 0.00 H new ATOM 0 HG CYS A 242 6.864 2.303 -3.617 1.00 0.00 H new