USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 347 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 34 CYS SG : rot -150:sc= 0.982 USER MOD Set 1.2: A 36 HIS : no HD1:sc= -1.89 K(o=-3.9,f=-4.8) USER MOD Set 1.3: A 53 CYS SG : rot 71:sc= -0.99 USER MOD Set 1.4: A 56 CYS SG : rot -112:sc= -2.04! USER MOD Set 2.1: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 37 THR OG1 : rot 150:sc= -0.874 USER MOD Set 3.1: A 18 CYS SG : rot 130:sc= 0.95 USER MOD Set 3.2: A 21 CYS SG : rot -58:sc= 0.494 USER MOD Set 3.3: A 39 CYS SG : rot 154:sc= -3.45! USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= -0.441 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0104) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 79:sc= 0.203 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -3.94! C(o=-3.9!,f=-2.7!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 30:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.225 X(o=-0.22,f=-0.26) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.542 X(o=-0.54,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.200 -8.368 4.470 1.00 0.00 N ATOM 213 CA LEU A 17 -6.280 -7.372 5.533 1.00 0.00 C ATOM 214 C LEU A 17 -4.965 -6.612 5.668 1.00 0.00 C ATOM 215 O LEU A 17 -3.927 -7.052 5.172 1.00 0.00 O ATOM 216 CB LEU A 17 -6.634 -8.043 6.861 1.00 0.00 C ATOM 217 CG LEU A 17 -8.052 -8.603 6.974 1.00 0.00 C ATOM 218 CD1 LEU A 17 -8.193 -9.450 8.229 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.073 -7.475 6.973 1.00 0.00 C ATOM 0 HA LEU A 17 -7.063 -6.660 5.272 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.929 -8.856 7.033 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.486 -7.318 7.662 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.241 -9.238 6.108 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.209 -9.840 8.292 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.487 -10.280 8.189 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.984 -8.838 9.106 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.077 -7.893 7.054 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.886 -6.814 7.819 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.989 -6.909 6.045 1.00 0.00 H new ATOM 231 N CYS A 18 -5.015 -5.468 6.343 1.00 0.00 N ATOM 232 CA CYS A 18 -3.828 -4.647 6.546 1.00 0.00 C ATOM 233 C CYS A 18 -3.203 -4.921 7.911 1.00 0.00 C ATOM 234 O CYS A 18 -3.791 -5.605 8.748 1.00 0.00 O ATOM 235 CB CYS A 18 -4.182 -3.163 6.424 1.00 0.00 C ATOM 236 SG CYS A 18 -2.742 -2.072 6.188 1.00 0.00 S ATOM 0 H CYS A 18 -5.866 -5.089 6.759 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.102 -4.906 5.775 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.865 -3.031 5.585 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.716 -2.853 7.322 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.953 -1.289 5.172 1.00 0.00 H new ATOM 241 N SER A 19 -2.007 -4.382 8.127 1.00 0.00 N ATOM 242 CA SER A 19 -1.300 -4.571 9.388 1.00 0.00 C ATOM 243 C SER A 19 -1.247 -3.270 10.182 1.00 0.00 C ATOM 244 O SER A 19 -1.147 -3.282 11.409 1.00 0.00 O ATOM 245 CB SER A 19 0.118 -5.083 9.130 1.00 0.00 C ATOM 246 OG SER A 19 0.821 -5.273 10.346 1.00 0.00 O ATOM 0 H SER A 19 -1.508 -3.811 7.445 1.00 0.00 H new ATOM 0 HA SER A 19 -1.845 -5.311 9.974 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.074 -6.024 8.581 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.656 -4.372 8.502 1.00 0.00 H new ATOM 0 HG SER A 19 1.724 -5.602 10.154 1.00 0.00 H new ATOM 252 N ILE A 20 -1.316 -2.148 9.472 1.00 0.00 N ATOM 253 CA ILE A 20 -1.277 -0.838 10.109 1.00 0.00 C ATOM 254 C ILE A 20 -2.680 -0.351 10.451 1.00 0.00 C ATOM 255 O ILE A 20 -2.946 0.073 11.576 1.00 0.00 O ATOM 256 CB ILE A 20 -0.588 0.205 9.210 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.848 -0.223 8.902 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.607 1.574 9.875 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.537 0.659 7.884 1.00 0.00 C ATOM 0 H ILE A 20 -1.399 -2.121 8.456 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.701 -0.951 11.027 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.137 0.271 8.271 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.426 -0.217 9.826 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.842 -1.250 8.536 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.116 2.300 9.227 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.639 1.880 10.047 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.080 1.523 10.828 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.551 0.296 7.715 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.982 0.634 6.946 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.575 1.683 8.256 1.00 0.00 H new ATOM 271 N CYS A 21 -3.578 -0.415 9.473 1.00 0.00 N ATOM 272 CA CYS A 21 -4.956 0.018 9.669 1.00 0.00 C ATOM 273 C CYS A 21 -5.901 -1.180 9.716 1.00 0.00 C ATOM 274 O CYS A 21 -7.119 -1.021 9.798 1.00 0.00 O ATOM 275 CB CYS A 21 -5.378 0.970 8.548 1.00 0.00 C ATOM 276 SG CYS A 21 -5.780 0.139 6.978 1.00 0.00 S ATOM 0 H CYS A 21 -3.375 -0.763 8.536 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.014 0.542 10.623 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.247 1.540 8.878 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.575 1.686 8.372 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.755 -0.553 6.578 1.00 0.00 H new ATOM 281 N LYS A 22 -5.330 -2.379 9.664 1.00 0.00 N ATOM 282 CA LYS A 22 -6.119 -3.604 9.702 1.00 0.00 C ATOM 283 C LYS A 22 -7.415 -3.442 8.915 1.00 0.00 C ATOM 284 O LYS A 22 -8.459 -3.963 9.304 1.00 0.00 O ATOM 285 CB LYS A 22 -6.434 -3.987 11.150 1.00 0.00 C ATOM 286 CG LYS A 22 -5.214 -4.418 11.945 1.00 0.00 C ATOM 287 CD LYS A 22 -4.469 -3.222 12.514 1.00 0.00 C ATOM 288 CE LYS A 22 -5.146 -2.690 13.768 1.00 0.00 C ATOM 289 NZ LYS A 22 -4.854 -3.536 14.958 1.00 0.00 N ATOM 0 H LYS A 22 -4.323 -2.528 9.595 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.532 -4.399 9.241 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.900 -3.137 11.648 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.163 -4.797 11.152 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.522 -5.076 12.757 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.546 -4.993 11.304 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.443 -3.508 12.746 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.418 -2.433 11.764 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.811 -1.670 13.957 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.223 -2.647 13.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.262 -3.095 15.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.271 -4.479 14.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.825 -3.626 15.076 1.00 0.00 H new ATOM 303 N GLY A 23 -7.341 -2.715 7.804 1.00 0.00 N ATOM 304 CA GLY A 23 -8.515 -2.499 6.978 1.00 0.00 C ATOM 305 C GLY A 23 -8.281 -2.874 5.528 1.00 0.00 C ATOM 306 O GLY A 23 -7.140 -3.043 5.099 1.00 0.00 O ATOM 0 H GLY A 23 -6.489 -2.272 7.461 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.345 -3.085 7.372 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.808 -1.451 7.036 1.00 0.00 H new ATOM 310 N TYR A 24 -9.365 -3.007 4.772 1.00 0.00 N ATOM 311 CA TYR A 24 -9.274 -3.370 3.363 1.00 0.00 C ATOM 312 C TYR A 24 -8.200 -2.548 2.657 1.00 0.00 C ATOM 313 O TYR A 24 -8.175 -1.320 2.758 1.00 0.00 O ATOM 314 CB TYR A 24 -10.624 -3.165 2.673 1.00 0.00 C ATOM 315 CG TYR A 24 -11.665 -4.190 3.062 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.447 -5.546 2.849 1.00 0.00 C ATOM 317 CD2 TYR A 24 -12.866 -3.803 3.645 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.395 -6.486 3.202 1.00 0.00 C ATOM 319 CE2 TYR A 24 -13.819 -4.737 4.003 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.580 -6.076 3.779 1.00 0.00 C ATOM 321 OH TYR A 24 -14.526 -7.010 4.133 1.00 0.00 O ATOM 0 H TYR A 24 -10.317 -2.869 5.111 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.999 -4.423 3.303 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.998 -2.170 2.914 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.479 -3.198 1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.520 -5.870 2.400 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.057 -2.755 3.821 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.210 -7.536 3.028 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.747 -4.420 4.456 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.301 -6.558 4.527 1.00 0.00 H new ATOM 331 N LEU A 25 -7.314 -3.233 1.943 1.00 0.00 N ATOM 332 CA LEU A 25 -6.236 -2.568 1.218 1.00 0.00 C ATOM 333 C LEU A 25 -6.792 -1.696 0.096 1.00 0.00 C ATOM 334 O LEU A 25 -6.906 -2.138 -1.047 1.00 0.00 O ATOM 335 CB LEU A 25 -5.267 -3.602 0.644 1.00 0.00 C ATOM 336 CG LEU A 25 -4.415 -4.361 1.661 1.00 0.00 C ATOM 337 CD1 LEU A 25 -3.954 -5.691 1.086 1.00 0.00 C ATOM 338 CD2 LEU A 25 -3.221 -3.520 2.090 1.00 0.00 C ATOM 0 H LEU A 25 -7.320 -4.249 1.850 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.700 -1.928 1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.841 -4.327 0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.600 -3.097 -0.054 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.027 -4.562 2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.349 -6.217 1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.823 -6.298 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.359 -5.513 0.190 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.626 -4.076 2.814 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.608 -3.287 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.573 -2.594 2.544 1.00 0.00 H new ATOM 350 N ILE A 26 -7.132 -0.456 0.431 1.00 0.00 N ATOM 351 CA ILE A 26 -7.671 0.479 -0.549 1.00 0.00 C ATOM 352 C ILE A 26 -6.700 0.682 -1.707 1.00 0.00 C ATOM 353 O ILE A 26 -7.095 0.658 -2.873 1.00 0.00 O ATOM 354 CB ILE A 26 -7.985 1.845 0.089 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.774 2.719 -0.888 1.00 0.00 C ATOM 356 CG2 ILE A 26 -6.699 2.540 0.511 1.00 0.00 C ATOM 357 CD1 ILE A 26 -10.153 2.182 -1.202 1.00 0.00 C ATOM 0 H ILE A 26 -7.044 -0.076 1.373 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.596 0.043 -0.926 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.596 1.683 0.977 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.870 3.721 -0.470 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.210 2.813 -1.816 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.937 3.504 0.960 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.173 1.921 1.238 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.065 2.693 -0.362 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -10.654 2.852 -1.900 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.065 1.192 -1.649 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.735 2.114 -0.283 1.00 0.00 H new ATOM 369 N ASP A 27 -5.429 0.881 -1.378 1.00 0.00 N ATOM 370 CA ASP A 27 -4.400 1.085 -2.391 1.00 0.00 C ATOM 371 C ASP A 27 -3.186 0.202 -2.118 1.00 0.00 C ATOM 372 O ASP A 27 -2.048 0.670 -2.143 1.00 0.00 O ATOM 373 CB ASP A 27 -3.978 2.555 -2.431 1.00 0.00 C ATOM 374 CG ASP A 27 -5.032 3.442 -3.064 1.00 0.00 C ATOM 375 OD1 ASP A 27 -6.112 3.604 -2.460 1.00 0.00 O ATOM 376 OD2 ASP A 27 -4.776 3.974 -4.165 1.00 0.00 O ATOM 0 H ASP A 27 -5.086 0.905 -0.418 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.818 0.808 -3.359 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.778 2.900 -1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.046 2.648 -2.989 1.00 0.00 H new ATOM 381 N ALA A 28 -3.437 -1.076 -1.856 1.00 0.00 N ATOM 382 CA ALA A 28 -2.365 -2.024 -1.579 1.00 0.00 C ATOM 383 C ALA A 28 -1.094 -1.652 -2.335 1.00 0.00 C ATOM 384 O ALA A 28 -1.143 -1.277 -3.508 1.00 0.00 O ATOM 385 CB ALA A 28 -2.802 -3.436 -1.941 1.00 0.00 C ATOM 0 H ALA A 28 -4.374 -1.479 -1.830 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.146 -1.985 -0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.992 -4.133 -1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.678 -3.708 -1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.050 -3.480 -3.002 1.00 0.00 H new ATOM 391 N THR A 29 0.045 -1.757 -1.658 1.00 0.00 N ATOM 392 CA THR A 29 1.329 -1.430 -2.265 1.00 0.00 C ATOM 393 C THR A 29 2.353 -2.530 -2.013 1.00 0.00 C ATOM 394 O THR A 29 2.999 -2.564 -0.965 1.00 0.00 O ATOM 395 CB THR A 29 1.881 -0.097 -1.726 1.00 0.00 C ATOM 396 OG1 THR A 29 0.891 0.930 -1.850 1.00 0.00 O ATOM 397 CG2 THR A 29 3.139 0.311 -2.478 1.00 0.00 C ATOM 0 H THR A 29 0.104 -2.066 -0.688 1.00 0.00 H new ATOM 0 HA THR A 29 1.157 -1.337 -3.337 1.00 0.00 H new ATOM 0 HB THR A 29 2.133 -0.233 -0.674 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.236 0.842 -1.127 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.511 1.255 -2.080 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.901 -0.459 -2.357 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.908 0.429 -3.537 1.00 0.00 H new ATOM 405 N THR A 30 2.497 -3.431 -2.980 1.00 0.00 N ATOM 406 CA THR A 30 3.442 -4.534 -2.863 1.00 0.00 C ATOM 407 C THR A 30 4.871 -4.021 -2.732 1.00 0.00 C ATOM 408 O THR A 30 5.217 -2.972 -3.277 1.00 0.00 O ATOM 409 CB THR A 30 3.357 -5.478 -4.077 1.00 0.00 C ATOM 410 OG1 THR A 30 2.020 -5.970 -4.222 1.00 0.00 O ATOM 411 CG2 THR A 30 4.318 -6.647 -3.922 1.00 0.00 C ATOM 0 H THR A 30 1.970 -3.418 -3.854 1.00 0.00 H new ATOM 0 HA THR A 30 3.173 -5.087 -1.963 1.00 0.00 H new ATOM 0 HB THR A 30 3.636 -4.915 -4.968 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.974 -6.568 -4.997 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.240 -7.300 -4.791 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.338 -6.271 -3.841 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.066 -7.209 -3.023 1.00 0.00 H new ATOM 419 N ILE A 31 5.698 -4.767 -2.007 1.00 0.00 N ATOM 420 CA ILE A 31 7.091 -4.387 -1.806 1.00 0.00 C ATOM 421 C ILE A 31 8.033 -5.516 -2.213 1.00 0.00 C ATOM 422 O ILE A 31 8.485 -6.295 -1.373 1.00 0.00 O ATOM 423 CB ILE A 31 7.366 -4.008 -0.339 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.509 -2.809 0.069 1.00 0.00 C ATOM 425 CG2 ILE A 31 8.843 -3.704 -0.138 1.00 0.00 C ATOM 426 CD1 ILE A 31 6.718 -2.377 1.504 1.00 0.00 C ATOM 0 H ILE A 31 5.428 -5.638 -1.549 1.00 0.00 H new ATOM 0 HA ILE A 31 7.275 -3.518 -2.437 1.00 0.00 H new ATOM 0 HB ILE A 31 7.100 -4.853 0.296 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.734 -1.971 -0.591 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.458 -3.057 -0.078 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.021 -3.438 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.434 -4.584 -0.394 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.134 -2.872 -0.780 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.078 -1.522 1.723 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.465 -3.200 2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.761 -2.097 1.651 1.00 0.00 H new ATOM 438 N THR A 32 8.325 -5.599 -3.507 1.00 0.00 N ATOM 439 CA THR A 32 9.213 -6.631 -4.026 1.00 0.00 C ATOM 440 C THR A 32 10.266 -7.020 -2.994 1.00 0.00 C ATOM 441 O THR A 32 10.611 -8.194 -2.858 1.00 0.00 O ATOM 442 CB THR A 32 9.919 -6.170 -5.315 1.00 0.00 C ATOM 443 OG1 THR A 32 8.950 -5.879 -6.327 1.00 0.00 O ATOM 444 CG2 THR A 32 10.880 -7.237 -5.817 1.00 0.00 C ATOM 0 H THR A 32 7.959 -4.963 -4.215 1.00 0.00 H new ATOM 0 HA THR A 32 8.592 -7.498 -4.252 1.00 0.00 H new ATOM 0 HB THR A 32 10.488 -5.269 -5.089 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.407 -5.585 -7.143 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.367 -6.889 -6.728 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.634 -7.435 -5.055 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.329 -8.153 -6.028 1.00 0.00 H new ATOM 452 N GLU A 33 10.773 -6.027 -2.270 1.00 0.00 N ATOM 453 CA GLU A 33 11.787 -6.268 -1.250 1.00 0.00 C ATOM 454 C GLU A 33 11.395 -7.442 -0.358 1.00 0.00 C ATOM 455 O GLU A 33 12.100 -8.449 -0.292 1.00 0.00 O ATOM 456 CB GLU A 33 11.993 -5.013 -0.399 1.00 0.00 C ATOM 457 CG GLU A 33 13.388 -4.901 0.193 1.00 0.00 C ATOM 458 CD GLU A 33 14.385 -4.293 -0.775 1.00 0.00 C ATOM 459 OE1 GLU A 33 14.011 -3.341 -1.490 1.00 0.00 O ATOM 460 OE2 GLU A 33 15.538 -4.770 -0.817 1.00 0.00 O ATOM 0 H GLU A 33 10.499 -5.050 -2.371 1.00 0.00 H new ATOM 0 HA GLU A 33 12.721 -6.515 -1.754 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.795 -4.133 -1.011 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.263 -5.009 0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.347 -4.293 1.097 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.733 -5.891 0.490 1.00 0.00 H new ATOM 467 N CYS A 34 10.265 -7.305 0.327 1.00 0.00 N ATOM 468 CA CYS A 34 9.777 -8.353 1.216 1.00 0.00 C ATOM 469 C CYS A 34 8.425 -8.880 0.745 1.00 0.00 C ATOM 470 O CYS A 34 7.626 -9.372 1.543 1.00 0.00 O ATOM 471 CB CYS A 34 9.660 -7.823 2.647 1.00 0.00 C ATOM 472 SG CYS A 34 9.015 -6.122 2.759 1.00 0.00 S ATOM 0 H CYS A 34 9.669 -6.478 0.284 1.00 0.00 H new ATOM 0 HA CYS A 34 10.494 -9.174 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.008 -8.486 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.642 -7.860 3.118 1.00 0.00 H new ATOM 0 HG CYS A 34 9.502 -5.542 3.816 1.00 0.00 H new ATOM 477 N LEU A 35 8.175 -8.774 -0.555 1.00 0.00 N ATOM 478 CA LEU A 35 6.920 -9.241 -1.134 1.00 0.00 C ATOM 479 C LEU A 35 5.742 -8.900 -0.226 1.00 0.00 C ATOM 480 O LEU A 35 4.764 -9.644 -0.156 1.00 0.00 O ATOM 481 CB LEU A 35 6.975 -10.751 -1.371 1.00 0.00 C ATOM 482 CG LEU A 35 7.550 -11.198 -2.716 1.00 0.00 C ATOM 483 CD1 LEU A 35 6.620 -10.802 -3.852 1.00 0.00 C ATOM 484 CD2 LEU A 35 8.936 -10.606 -2.927 1.00 0.00 C ATOM 0 H LEU A 35 8.825 -8.369 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 35 6.778 -8.735 -2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.569 -11.202 -0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.965 -11.150 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 35 7.639 -12.284 -2.709 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.045 -11.128 -4.801 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.648 -11.275 -3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.499 -9.719 -3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.329 -10.935 -3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.873 -9.518 -2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.600 -10.941 -2.130 1.00 0.00 H new ATOM 496 N HIS A 36 5.843 -7.769 0.465 1.00 0.00 N ATOM 497 CA HIS A 36 4.784 -7.328 1.366 1.00 0.00 C ATOM 498 C HIS A 36 3.981 -6.189 0.745 1.00 0.00 C ATOM 499 O HIS A 36 4.535 -5.322 0.068 1.00 0.00 O ATOM 500 CB HIS A 36 5.376 -6.880 2.703 1.00 0.00 C ATOM 501 CG HIS A 36 5.825 -8.016 3.570 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.776 -7.878 4.558 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.444 -9.315 3.594 1.00 0.00 C ATOM 504 CE1 HIS A 36 6.963 -9.044 5.152 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.167 -9.932 4.585 1.00 0.00 N ATOM 0 H HIS A 36 6.646 -7.142 0.418 1.00 0.00 H new ATOM 0 HA HIS A 36 4.114 -8.170 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.224 -6.222 2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.632 -6.294 3.242 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.709 -9.779 2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.650 -9.237 5.963 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.100 -10.917 4.842 1.00 0.00 H new ATOM 513 N THR A 37 2.673 -6.196 0.979 1.00 0.00 N ATOM 514 CA THR A 37 1.794 -5.166 0.441 1.00 0.00 C ATOM 515 C THR A 37 1.175 -4.333 1.558 1.00 0.00 C ATOM 516 O THR A 37 0.879 -4.846 2.638 1.00 0.00 O ATOM 517 CB THR A 37 0.667 -5.777 -0.413 1.00 0.00 C ATOM 518 OG1 THR A 37 0.120 -4.784 -1.287 1.00 0.00 O ATOM 519 CG2 THR A 37 -0.434 -6.344 0.471 1.00 0.00 C ATOM 0 H THR A 37 2.198 -6.905 1.538 1.00 0.00 H new ATOM 0 HA THR A 37 2.409 -4.524 -0.189 1.00 0.00 H new ATOM 0 HB THR A 37 1.090 -6.588 -1.006 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.207 -5.213 -2.105 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.219 -6.770 -0.154 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.020 -7.121 1.114 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.852 -5.548 1.087 1.00 0.00 H new ATOM 527 N PHE A 38 0.981 -3.046 1.292 1.00 0.00 N ATOM 528 CA PHE A 38 0.396 -2.142 2.276 1.00 0.00 C ATOM 529 C PHE A 38 -0.337 -0.992 1.590 1.00 0.00 C ATOM 530 O PHE A 38 0.055 -0.547 0.511 1.00 0.00 O ATOM 531 CB PHE A 38 1.483 -1.589 3.201 1.00 0.00 C ATOM 532 CG PHE A 38 2.408 -2.644 3.736 1.00 0.00 C ATOM 533 CD1 PHE A 38 3.531 -3.028 3.019 1.00 0.00 C ATOM 534 CD2 PHE A 38 2.155 -3.253 4.954 1.00 0.00 C ATOM 535 CE1 PHE A 38 4.385 -3.998 3.509 1.00 0.00 C ATOM 536 CE2 PHE A 38 3.006 -4.224 5.449 1.00 0.00 C ATOM 537 CZ PHE A 38 4.121 -4.598 4.725 1.00 0.00 C ATOM 0 H PHE A 38 1.220 -2.605 0.404 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.324 -2.706 2.869 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.067 -0.846 2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.010 -1.074 4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.741 -2.564 2.067 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.283 -2.966 5.523 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.258 -4.287 2.942 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.799 -4.690 6.401 1.00 0.00 H new ATOM 0 HZ PHE A 38 4.785 -5.358 5.109 1.00 0.00 H new ATOM 547 N CYS A 39 -1.404 -0.517 2.224 1.00 0.00 N ATOM 548 CA CYS A 39 -2.193 0.579 1.677 1.00 0.00 C ATOM 549 C CYS A 39 -1.311 1.787 1.373 1.00 0.00 C ATOM 550 O CYS A 39 -0.347 2.061 2.088 1.00 0.00 O ATOM 551 CB CYS A 39 -3.301 0.976 2.656 1.00 0.00 C ATOM 552 SG CYS A 39 -4.184 -0.437 3.392 1.00 0.00 S ATOM 0 H CYS A 39 -1.742 -0.875 3.118 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.645 0.238 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.867 1.576 3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.020 1.610 2.137 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.664 -0.093 4.550 1.00 0.00 H new ATOM 557 N LYS A 40 -1.648 2.506 0.308 1.00 0.00 N ATOM 558 CA LYS A 40 -0.889 3.685 -0.091 1.00 0.00 C ATOM 559 C LYS A 40 -0.735 4.654 1.077 1.00 0.00 C ATOM 560 O LYS A 40 0.380 4.990 1.474 1.00 0.00 O ATOM 561 CB LYS A 40 -1.578 4.388 -1.263 1.00 0.00 C ATOM 562 CG LYS A 40 -0.858 5.641 -1.729 1.00 0.00 C ATOM 563 CD LYS A 40 0.425 5.303 -2.470 1.00 0.00 C ATOM 564 CE LYS A 40 1.005 6.525 -3.166 1.00 0.00 C ATOM 565 NZ LYS A 40 0.374 6.759 -4.494 1.00 0.00 N ATOM 0 H LYS A 40 -2.443 2.293 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 40 0.103 3.359 -0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.656 3.692 -2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.595 4.651 -0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.514 6.218 -2.380 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.628 6.271 -0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.156 4.901 -1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.227 4.524 -3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.862 7.403 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.080 6.395 -3.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.797 7.600 -4.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.532 5.932 -5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.648 6.909 -4.371 1.00 0.00 H new ATOM 579 N SER A 41 -1.862 5.098 1.624 1.00 0.00 N ATOM 580 CA SER A 41 -1.852 6.031 2.746 1.00 0.00 C ATOM 581 C SER A 41 -1.057 5.462 3.917 1.00 0.00 C ATOM 582 O SER A 41 -0.241 6.156 4.524 1.00 0.00 O ATOM 583 CB SER A 41 -3.282 6.344 3.189 1.00 0.00 C ATOM 584 OG SER A 41 -3.819 7.428 2.451 1.00 0.00 O ATOM 0 H SER A 41 -2.794 4.827 1.309 1.00 0.00 H new ATOM 0 HA SER A 41 -1.372 6.953 2.417 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.909 5.462 3.054 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.292 6.583 4.252 1.00 0.00 H new ATOM 0 HG SER A 41 -4.734 7.607 2.752 1.00 0.00 H new ATOM 590 N CYS A 42 -1.302 4.194 4.230 1.00 0.00 N ATOM 591 CA CYS A 42 -0.612 3.530 5.329 1.00 0.00 C ATOM 592 C CYS A 42 0.898 3.545 5.111 1.00 0.00 C ATOM 593 O CYS A 42 1.638 4.186 5.858 1.00 0.00 O ATOM 594 CB CYS A 42 -1.103 2.088 5.471 1.00 0.00 C ATOM 595 SG CYS A 42 -2.731 1.933 6.275 1.00 0.00 S ATOM 0 H CYS A 42 -1.974 3.605 3.737 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.835 4.075 6.247 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.153 1.633 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.370 1.521 6.045 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.061 0.678 6.347 1.00 0.00 H new ATOM 600 N ILE A 43 1.349 2.835 4.081 1.00 0.00 N ATOM 601 CA ILE A 43 2.770 2.768 3.764 1.00 0.00 C ATOM 602 C ILE A 43 3.370 4.164 3.632 1.00 0.00 C ATOM 603 O ILE A 43 4.391 4.473 4.247 1.00 0.00 O ATOM 604 CB ILE A 43 3.019 1.990 2.459 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.510 1.687 2.296 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.500 2.777 1.265 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.069 0.802 3.389 1.00 0.00 C ATOM 0 H ILE A 43 0.751 2.299 3.453 1.00 0.00 H new ATOM 0 HA ILE A 43 3.253 2.244 4.588 1.00 0.00 H new ATOM 0 HB ILE A 43 2.479 1.045 2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.672 1.206 1.331 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.064 2.626 2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.684 2.214 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.429 2.946 1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 43 3.015 3.736 1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.130 0.629 3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.939 1.291 4.355 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.541 -0.151 3.391 1.00 0.00 H new ATOM 619 N VAL A 44 2.728 5.005 2.828 1.00 0.00 N ATOM 620 CA VAL A 44 3.196 6.370 2.618 1.00 0.00 C ATOM 621 C VAL A 44 3.331 7.114 3.941 1.00 0.00 C ATOM 622 O VAL A 44 4.299 7.844 4.159 1.00 0.00 O ATOM 623 CB VAL A 44 2.245 7.154 1.695 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.499 8.649 1.812 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.397 6.690 0.255 1.00 0.00 C ATOM 0 H VAL A 44 1.882 4.765 2.311 1.00 0.00 H new ATOM 0 HA VAL A 44 4.174 6.299 2.143 1.00 0.00 H new ATOM 0 HB VAL A 44 1.220 6.959 2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.818 9.187 1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.334 8.967 2.841 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.528 8.867 1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.717 7.255 -0.383 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.423 6.854 -0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.159 5.628 0.188 1.00 0.00 H new ATOM 635 N ARG A 45 2.355 6.925 4.823 1.00 0.00 N ATOM 636 CA ARG A 45 2.364 7.580 6.125 1.00 0.00 C ATOM 637 C ARG A 45 3.451 6.993 7.021 1.00 0.00 C ATOM 638 O ARG A 45 4.055 7.700 7.828 1.00 0.00 O ATOM 639 CB ARG A 45 0.999 7.437 6.801 1.00 0.00 C ATOM 640 CG ARG A 45 0.803 8.375 7.981 1.00 0.00 C ATOM 641 CD ARG A 45 -0.669 8.684 8.208 1.00 0.00 C ATOM 642 NE ARG A 45 -0.858 9.920 8.963 1.00 0.00 N ATOM 643 CZ ARG A 45 -0.596 11.127 8.475 1.00 0.00 C ATOM 644 NH1 ARG A 45 -0.135 11.260 7.238 1.00 0.00 N ATOM 645 NH2 ARG A 45 -0.794 12.205 9.223 1.00 0.00 N ATOM 0 H ARG A 45 1.548 6.323 4.659 1.00 0.00 H new ATOM 0 HA ARG A 45 2.576 8.638 5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.217 7.624 6.065 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.877 6.409 7.141 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.224 7.924 8.880 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.348 9.302 7.804 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.175 8.766 7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.135 7.857 8.744 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.211 9.852 9.918 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.019 10.434 6.660 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.065 12.188 6.865 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.148 12.107 10.175 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.592 13.131 8.846 1.00 0.00 H new ATOM 659 N HIS A 46 3.695 5.694 6.874 1.00 0.00 N ATOM 660 CA HIS A 46 4.709 5.011 7.669 1.00 0.00 C ATOM 661 C HIS A 46 6.108 5.492 7.294 1.00 0.00 C ATOM 662 O HIS A 46 6.982 5.621 8.152 1.00 0.00 O ATOM 663 CB HIS A 46 4.607 3.498 7.474 1.00 0.00 C ATOM 664 CG HIS A 46 5.585 2.721 8.300 1.00 0.00 C ATOM 665 ND1 HIS A 46 5.235 2.063 9.460 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.909 2.496 8.127 1.00 0.00 C ATOM 667 CE1 HIS A 46 6.301 1.470 9.966 1.00 0.00 C ATOM 668 NE2 HIS A 46 7.330 1.716 9.176 1.00 0.00 N ATOM 0 H HIS A 46 3.204 5.094 6.211 1.00 0.00 H new ATOM 0 HA HIS A 46 4.532 5.246 8.718 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.596 3.175 7.723 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.766 3.264 6.421 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.520 2.862 7.315 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.327 0.883 10.872 1.00 0.00 H new ATOM 0 HE2 HIS A 46 8.282 1.381 9.321 1.00 0.00 H new ATOM 676 N PHE A 47 6.313 5.754 6.007 1.00 0.00 N ATOM 677 CA PHE A 47 7.606 6.218 5.518 1.00 0.00 C ATOM 678 C PHE A 47 7.873 7.653 5.964 1.00 0.00 C ATOM 679 O PHE A 47 9.023 8.058 6.131 1.00 0.00 O ATOM 680 CB PHE A 47 7.660 6.128 3.992 1.00 0.00 C ATOM 681 CG PHE A 47 8.128 4.793 3.486 1.00 0.00 C ATOM 682 CD1 PHE A 47 9.477 4.479 3.466 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.218 3.853 3.030 1.00 0.00 C ATOM 684 CE1 PHE A 47 9.911 3.251 3.002 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.645 2.624 2.565 1.00 0.00 C ATOM 686 CZ PHE A 47 8.993 2.323 2.550 1.00 0.00 C ATOM 0 H PHE A 47 5.600 5.653 5.284 1.00 0.00 H new ATOM 0 HA PHE A 47 8.378 5.575 5.940 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.668 6.333 3.589 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.325 6.904 3.614 1.00 0.00 H new ATOM 0 HD1 PHE A 47 10.198 5.202 3.817 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.163 4.084 3.038 1.00 0.00 H new ATOM 0 HE1 PHE A 47 10.965 3.018 2.993 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.925 1.899 2.214 1.00 0.00 H new ATOM 0 HZ PHE A 47 9.329 1.363 2.185 1.00 0.00 H new ATOM 696 N TYR A 48 6.802 8.415 6.155 1.00 0.00 N ATOM 697 CA TYR A 48 6.920 9.805 6.578 1.00 0.00 C ATOM 698 C TYR A 48 7.636 9.907 7.922 1.00 0.00 C ATOM 699 O TYR A 48 8.409 10.836 8.158 1.00 0.00 O ATOM 700 CB TYR A 48 5.536 10.450 6.675 1.00 0.00 C ATOM 701 CG TYR A 48 5.129 11.200 5.427 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.028 12.029 4.767 1.00 0.00 C ATOM 703 CD2 TYR A 48 3.845 11.081 4.909 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.660 12.717 3.627 1.00 0.00 C ATOM 705 CE2 TYR A 48 3.469 11.764 3.768 1.00 0.00 C ATOM 706 CZ TYR A 48 4.380 12.581 3.131 1.00 0.00 C ATOM 707 OH TYR A 48 4.009 13.265 1.996 1.00 0.00 O ATOM 0 H TYR A 48 5.843 8.094 6.024 1.00 0.00 H new ATOM 0 HA TYR A 48 7.510 10.336 5.831 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.797 9.676 6.881 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.523 11.136 7.522 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.031 12.137 5.152 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.129 10.444 5.407 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.371 13.358 3.127 1.00 0.00 H new ATOM 0 HE2 TYR A 48 2.468 11.659 3.377 1.00 0.00 H new ATOM 0 HH TYR A 48 3.076 13.058 1.780 1.00 0.00 H new ATOM 717 N TYR A 49 7.372 8.945 8.799 1.00 0.00 N ATOM 718 CA TYR A 49 7.989 8.925 10.120 1.00 0.00 C ATOM 719 C TYR A 49 9.122 7.905 10.178 1.00 0.00 C ATOM 720 O TYR A 49 10.204 8.190 10.689 1.00 0.00 O ATOM 721 CB TYR A 49 6.943 8.604 11.189 1.00 0.00 C ATOM 722 CG TYR A 49 5.661 9.390 11.037 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.561 10.694 11.506 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.548 8.828 10.423 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.391 11.415 11.369 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.374 9.543 10.280 1.00 0.00 C ATOM 727 CZ TYR A 49 3.300 10.835 10.756 1.00 0.00 C ATOM 728 OH TYR A 49 2.133 11.551 10.616 1.00 0.00 O ATOM 0 H TYR A 49 6.735 8.169 8.619 1.00 0.00 H new ATOM 0 HA TYR A 49 8.405 9.914 10.313 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.713 7.539 11.152 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.368 8.804 12.173 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.413 11.152 11.986 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.601 7.815 10.051 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.331 12.428 11.740 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.519 9.092 9.798 1.00 0.00 H new ATOM 0 HH TYR A 49 2.342 12.505 10.538 1.00 0.00 H new ATOM 738 N SER A 50 8.863 6.713 9.648 1.00 0.00 N ATOM 739 CA SER A 50 9.858 5.647 9.641 1.00 0.00 C ATOM 740 C SER A 50 9.993 5.039 8.249 1.00 0.00 C ATOM 741 O SER A 50 9.037 4.489 7.704 1.00 0.00 O ATOM 742 CB SER A 50 9.480 4.561 10.650 1.00 0.00 C ATOM 743 OG SER A 50 10.045 4.827 11.922 1.00 0.00 O ATOM 0 H SER A 50 7.973 6.462 9.218 1.00 0.00 H new ATOM 0 HA SER A 50 10.818 6.078 9.925 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.395 4.502 10.736 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.825 3.591 10.291 1.00 0.00 H new ATOM 0 HG SER A 50 9.787 4.119 12.549 1.00 0.00 H new ATOM 749 N ASN A 51 11.189 5.143 7.678 1.00 0.00 N ATOM 750 CA ASN A 51 11.451 4.604 6.348 1.00 0.00 C ATOM 751 C ASN A 51 11.668 3.095 6.406 1.00 0.00 C ATOM 752 O ASN A 51 12.578 2.564 5.769 1.00 0.00 O ATOM 753 CB ASN A 51 12.676 5.284 5.732 1.00 0.00 C ATOM 754 CG ASN A 51 12.856 6.707 6.224 1.00 0.00 C ATOM 755 OD1 ASN A 51 11.902 7.483 6.275 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.085 7.056 6.588 1.00 0.00 N ATOM 0 H ASN A 51 11.992 5.595 8.115 1.00 0.00 H new ATOM 0 HA ASN A 51 10.580 4.804 5.724 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.568 4.705 5.970 1.00 0.00 H new ATOM 0 HB3 ASN A 51 12.579 5.287 4.646 1.00 0.00 H new ATOM 0 HD21 ASN A 51 14.268 8.001 6.927 1.00 0.00 H new ATOM 0 HD22 ASN A 51 14.846 6.379 6.529 1.00 0.00 H new ATOM 763 N ARG A 52 10.825 2.411 7.172 1.00 0.00 N ATOM 764 CA ARG A 52 10.925 0.963 7.313 1.00 0.00 C ATOM 765 C ARG A 52 9.573 0.299 7.069 1.00 0.00 C ATOM 766 O ARG A 52 8.556 0.975 6.912 1.00 0.00 O ATOM 767 CB ARG A 52 11.439 0.599 8.708 1.00 0.00 C ATOM 768 CG ARG A 52 12.942 0.758 8.863 1.00 0.00 C ATOM 769 CD ARG A 52 13.362 0.695 10.323 1.00 0.00 C ATOM 770 NE ARG A 52 13.461 -0.680 10.805 1.00 0.00 N ATOM 771 CZ ARG A 52 14.076 -1.020 11.933 1.00 0.00 C ATOM 772 NH1 ARG A 52 14.642 -0.091 12.690 1.00 0.00 N ATOM 773 NH2 ARG A 52 14.124 -2.293 12.305 1.00 0.00 N ATOM 0 H ARG A 52 10.066 2.836 7.704 1.00 0.00 H new ATOM 0 HA ARG A 52 11.630 0.598 6.566 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.938 1.226 9.446 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.167 -0.433 8.929 1.00 0.00 H new ATOM 0 HG2 ARG A 52 13.451 -0.026 8.303 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.254 1.710 8.434 1.00 0.00 H new ATOM 0 HD2 ARG A 52 14.324 1.192 10.445 1.00 0.00 H new ATOM 0 HD3 ARG A 52 12.641 1.241 10.931 1.00 0.00 H new ATOM 0 HE ARG A 52 13.035 -1.419 10.246 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.606 0.888 12.407 1.00 0.00 H new ATOM 0 HH12 ARG A 52 15.113 -0.355 13.555 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.689 -3.011 11.725 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.596 -2.554 13.171 1.00 0.00 H new ATOM 787 N CYS A 53 9.569 -1.030 7.037 1.00 0.00 N ATOM 788 CA CYS A 53 8.344 -1.786 6.811 1.00 0.00 C ATOM 789 C CYS A 53 7.722 -2.223 8.134 1.00 0.00 C ATOM 790 O CYS A 53 8.386 -2.786 9.005 1.00 0.00 O ATOM 791 CB CYS A 53 8.630 -3.011 5.940 1.00 0.00 C ATOM 792 SG CYS A 53 7.161 -4.027 5.580 1.00 0.00 S ATOM 0 H CYS A 53 10.402 -1.605 7.165 1.00 0.00 H new ATOM 0 HA CYS A 53 7.637 -1.138 6.294 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.069 -2.680 4.999 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.375 -3.632 6.438 1.00 0.00 H new ATOM 0 HG CYS A 53 6.380 -3.386 4.762 1.00 0.00 H new ATOM 797 N PRO A 54 6.416 -1.959 8.291 1.00 0.00 N ATOM 798 CA PRO A 54 5.676 -2.317 9.504 1.00 0.00 C ATOM 799 C PRO A 54 5.488 -3.823 9.645 1.00 0.00 C ATOM 800 O PRO A 54 4.759 -4.289 10.522 1.00 0.00 O ATOM 801 CB PRO A 54 4.324 -1.625 9.312 1.00 0.00 C ATOM 802 CG PRO A 54 4.174 -1.491 7.835 1.00 0.00 C ATOM 803 CD PRO A 54 5.563 -1.290 7.294 1.00 0.00 C ATOM 0 HA PRO A 54 6.203 -2.011 10.408 1.00 0.00 H new ATOM 0 HB2 PRO A 54 3.513 -2.214 9.741 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.304 -0.652 9.802 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.714 -2.382 7.407 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.531 -0.648 7.583 1.00 0.00 H new ATOM 0 HD2 PRO A 54 5.677 -1.733 6.305 1.00 0.00 H new ATOM 0 HD3 PRO A 54 5.809 -0.232 7.200 1.00 0.00 H new ATOM 811 N LYS A 55 6.149 -4.581 8.777 1.00 0.00 N ATOM 812 CA LYS A 55 6.057 -6.036 8.805 1.00 0.00 C ATOM 813 C LYS A 55 7.397 -6.659 9.182 1.00 0.00 C ATOM 814 O LYS A 55 7.537 -7.257 10.250 1.00 0.00 O ATOM 815 CB LYS A 55 5.601 -6.565 7.444 1.00 0.00 C ATOM 816 CG LYS A 55 4.955 -7.939 7.510 1.00 0.00 C ATOM 817 CD LYS A 55 3.914 -8.118 6.418 1.00 0.00 C ATOM 818 CE LYS A 55 2.531 -7.697 6.892 1.00 0.00 C ATOM 819 NZ LYS A 55 1.451 -8.362 6.111 1.00 0.00 N ATOM 0 H LYS A 55 6.755 -4.211 8.045 1.00 0.00 H new ATOM 0 HA LYS A 55 5.322 -6.314 9.560 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.893 -5.860 7.009 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.460 -6.608 6.774 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.722 -8.708 7.413 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.488 -8.076 8.485 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.196 -7.529 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.890 -9.162 6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.419 -7.942 7.948 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.430 -6.615 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.524 -8.049 6.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.542 -8.108 5.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.531 -9.394 6.216 1.00 0.00 H new ATOM 833 N CYS A 56 8.380 -6.514 8.301 1.00 0.00 N ATOM 834 CA CYS A 56 9.710 -7.061 8.541 1.00 0.00 C ATOM 835 C CYS A 56 10.619 -6.019 9.186 1.00 0.00 C ATOM 836 O CYS A 56 11.620 -6.358 9.816 1.00 0.00 O ATOM 837 CB CYS A 56 10.328 -7.550 7.229 1.00 0.00 C ATOM 838 SG CYS A 56 10.238 -6.341 5.869 1.00 0.00 S ATOM 0 H CYS A 56 8.281 -6.022 7.413 1.00 0.00 H new ATOM 0 HA CYS A 56 9.610 -7.904 9.225 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.373 -7.806 7.405 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.823 -8.466 6.921 1.00 0.00 H new ATOM 0 HG CYS A 56 9.431 -6.781 4.950 1.00 0.00 H new ATOM 843 N ASN A 57 10.261 -4.749 9.025 1.00 0.00 N ATOM 844 CA ASN A 57 11.044 -3.657 9.592 1.00 0.00 C ATOM 845 C ASN A 57 12.363 -3.488 8.843 1.00 0.00 C ATOM 846 O ASN A 57 13.437 -3.502 9.446 1.00 0.00 O ATOM 847 CB ASN A 57 11.316 -3.913 11.075 1.00 0.00 C ATOM 848 CG ASN A 57 10.073 -4.355 11.823 1.00 0.00 C ATOM 849 OD1 ASN A 57 9.190 -3.548 12.114 1.00 0.00 O ATOM 850 ND2 ASN A 57 9.999 -5.643 12.139 1.00 0.00 N ATOM 0 H ASN A 57 9.434 -4.451 8.507 1.00 0.00 H new ATOM 0 HA ASN A 57 10.467 -2.738 9.489 1.00 0.00 H new ATOM 0 HB2 ASN A 57 12.087 -4.677 11.174 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.708 -3.004 11.532 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.187 -5.999 12.643 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.755 -6.276 11.878 1.00 0.00 H new ATOM 857 N ILE A 58 12.274 -3.327 7.527 1.00 0.00 N ATOM 858 CA ILE A 58 13.459 -3.152 6.697 1.00 0.00 C ATOM 859 C ILE A 58 13.525 -1.742 6.122 1.00 0.00 C ATOM 860 O ILE A 58 12.516 -1.194 5.677 1.00 0.00 O ATOM 861 CB ILE A 58 13.491 -4.169 5.541 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.313 -3.933 4.593 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.464 -5.590 6.084 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.355 -4.795 3.351 1.00 0.00 C ATOM 0 H ILE A 58 11.393 -3.314 7.013 1.00 0.00 H new ATOM 0 HA ILE A 58 14.323 -3.319 7.341 1.00 0.00 H new ATOM 0 HB ILE A 58 14.417 -4.032 4.982 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.383 -4.125 5.128 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.300 -2.884 4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.487 -6.297 5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.332 -5.752 6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.553 -5.741 6.664 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.490 -4.574 2.726 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.268 -4.586 2.794 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.337 -5.847 3.637 1.00 0.00 H new ATOM 876 N VAL A 59 14.720 -1.160 6.131 1.00 0.00 N ATOM 877 CA VAL A 59 14.919 0.186 5.607 1.00 0.00 C ATOM 878 C VAL A 59 14.776 0.212 4.090 1.00 0.00 C ATOM 879 O VAL A 59 15.769 0.227 3.362 1.00 0.00 O ATOM 880 CB VAL A 59 16.304 0.739 5.991 1.00 0.00 C ATOM 881 CG1 VAL A 59 16.501 2.133 5.415 1.00 0.00 C ATOM 882 CG2 VAL A 59 16.473 0.749 7.503 1.00 0.00 C ATOM 0 H VAL A 59 15.565 -1.600 6.496 1.00 0.00 H new ATOM 0 HA VAL A 59 14.149 0.816 6.052 1.00 0.00 H new ATOM 0 HB VAL A 59 17.067 0.086 5.567 1.00 0.00 H new ATOM 0 HG11 VAL A 59 17.485 2.507 5.697 1.00 0.00 H new ATOM 0 HG12 VAL A 59 16.426 2.092 4.328 1.00 0.00 H new ATOM 0 HG13 VAL A 59 15.733 2.800 5.807 1.00 0.00 H new ATOM 0 HG21 VAL A 59 17.457 1.143 7.756 1.00 0.00 H new ATOM 0 HG22 VAL A 59 15.704 1.378 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 59 16.379 -0.267 7.886 1.00 0.00 H new ATOM 892 N VAL A 60 13.533 0.216 3.618 1.00 0.00 N ATOM 893 CA VAL A 60 13.259 0.242 2.186 1.00 0.00 C ATOM 894 C VAL A 60 13.565 1.612 1.592 1.00 0.00 C ATOM 895 O VAL A 60 12.698 2.485 1.539 1.00 0.00 O ATOM 896 CB VAL A 60 11.792 -0.118 1.889 1.00 0.00 C ATOM 897 CG1 VAL A 60 11.527 -0.089 0.391 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.449 -1.481 2.472 1.00 0.00 C ATOM 0 H VAL A 60 12.700 0.202 4.207 1.00 0.00 H new ATOM 0 HA VAL A 60 13.909 -0.503 1.726 1.00 0.00 H new ATOM 0 HB VAL A 60 11.151 0.626 2.362 1.00 0.00 H new ATOM 0 HG11 VAL A 60 10.485 -0.346 0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 60 11.731 0.910 0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 60 12.175 -0.810 -0.107 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.408 -1.719 2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 60 12.096 -2.239 2.030 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.597 -1.463 3.552 1.00 0.00 H new