USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 Single : A 8 THR OG1 : rot 35:sc= 0.492 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0242 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00982) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= -0.011 (180deg=-0.145) USER MOD Single : A 31 SER OG : rot 180:sc= -0.129 USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00968 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.0043 X(o=-0.0043,f=-0.025) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -161:sc= 1.22 (180deg=0.975) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.208 -2.109 -7.134 1.00 0.00 N ATOM 107 CA THR A 8 5.854 -3.449 -6.778 1.00 0.00 C ATOM 108 C THR A 8 6.916 -4.076 -5.866 1.00 0.00 C ATOM 109 O THR A 8 8.123 -3.876 -6.065 1.00 0.00 O ATOM 110 CB THR A 8 5.712 -4.271 -8.062 1.00 0.00 C ATOM 111 OG1 THR A 8 5.007 -3.467 -9.039 1.00 0.00 O ATOM 112 CG2 THR A 8 4.909 -5.533 -7.801 1.00 0.00 C ATOM 0 HA THR A 8 4.912 -3.439 -6.230 1.00 0.00 H new ATOM 0 HB THR A 8 6.702 -4.551 -8.422 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.256 -2.526 -8.929 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.819 -6.104 -8.725 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.416 -6.138 -7.049 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.916 -5.264 -7.442 1.00 0.00 H new ATOM 120 N GLY A 9 6.465 -4.775 -4.850 1.00 0.00 N ATOM 121 CA GLY A 9 7.364 -5.426 -3.935 1.00 0.00 C ATOM 122 C GLY A 9 7.393 -4.723 -2.609 1.00 0.00 C ATOM 123 O GLY A 9 7.512 -5.355 -1.562 1.00 0.00 O ATOM 0 H GLY A 9 5.476 -4.906 -4.639 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.056 -6.462 -3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.367 -5.447 -4.360 1.00 0.00 H new ATOM 127 N THR A 10 7.240 -3.418 -2.660 1.00 0.00 N ATOM 128 CA THR A 10 7.312 -2.567 -1.496 1.00 0.00 C ATOM 129 C THR A 10 6.142 -2.838 -0.543 1.00 0.00 C ATOM 130 O THR A 10 4.970 -2.867 -0.971 1.00 0.00 O ATOM 131 CB THR A 10 7.235 -1.099 -1.936 1.00 0.00 C ATOM 132 OG1 THR A 10 8.033 -0.917 -3.120 1.00 0.00 O ATOM 133 CG2 THR A 10 7.761 -0.174 -0.841 1.00 0.00 C ATOM 0 H THR A 10 7.059 -2.911 -3.527 1.00 0.00 H new ATOM 0 HA THR A 10 8.251 -2.774 -0.983 1.00 0.00 H new ATOM 0 HB THR A 10 6.192 -0.852 -2.135 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.985 0.019 -3.406 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.696 0.861 -1.177 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.163 -0.301 0.061 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.800 -0.421 -0.625 1.00 0.00 H new ATOM 141 N LYS A 11 6.451 -3.068 0.712 1.00 0.00 N ATOM 142 CA LYS A 11 5.430 -3.202 1.700 1.00 0.00 C ATOM 143 C LYS A 11 5.311 -1.851 2.380 1.00 0.00 C ATOM 144 O LYS A 11 6.316 -1.263 2.816 1.00 0.00 O ATOM 145 CB LYS A 11 5.715 -4.382 2.702 1.00 0.00 C ATOM 146 CG LYS A 11 6.670 -4.116 3.891 1.00 0.00 C ATOM 147 CD LYS A 11 5.924 -3.471 5.079 1.00 0.00 C ATOM 148 CE LYS A 11 6.833 -3.198 6.278 1.00 0.00 C ATOM 149 NZ LYS A 11 7.877 -2.184 5.988 1.00 0.00 N ATOM 0 H LYS A 11 7.404 -3.165 1.063 1.00 0.00 H new ATOM 0 HA LYS A 11 4.479 -3.475 1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.759 -4.711 3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.121 -5.215 2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.125 -5.053 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.480 -3.462 3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.472 -2.535 4.752 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.110 -4.126 5.389 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.227 -2.859 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.311 -4.128 6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.432 -2.001 6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.506 -2.538 5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.426 -1.302 5.673 1.00 0.00 H new ATOM 163 N VAL A 12 4.144 -1.330 2.410 1.00 0.00 N ATOM 164 CA VAL A 12 3.912 -0.034 2.986 1.00 0.00 C ATOM 165 C VAL A 12 2.753 -0.101 3.938 1.00 0.00 C ATOM 166 O VAL A 12 2.156 -1.161 4.123 1.00 0.00 O ATOM 167 CB VAL A 12 3.586 1.010 1.884 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.804 1.290 1.022 1.00 0.00 C ATOM 169 CG2 VAL A 12 2.432 0.516 1.014 1.00 0.00 C ATOM 0 H VAL A 12 3.309 -1.781 2.037 1.00 0.00 H new ATOM 0 HA VAL A 12 4.818 0.268 3.512 1.00 0.00 H new ATOM 0 HB VAL A 12 3.292 1.939 2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.548 2.024 0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.609 1.680 1.645 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.131 0.367 0.543 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.213 1.257 0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.710 -0.426 0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.548 0.364 1.634 1.00 0.00 H new ATOM 179 N LYS A 13 2.440 1.001 4.537 1.00 0.00 N ATOM 180 CA LYS A 13 1.264 1.092 5.328 1.00 0.00 C ATOM 181 C LYS A 13 0.298 1.916 4.584 1.00 0.00 C ATOM 182 O LYS A 13 0.679 2.853 3.884 1.00 0.00 O ATOM 183 CB LYS A 13 1.492 1.685 6.714 1.00 0.00 C ATOM 184 CG LYS A 13 2.303 0.808 7.646 1.00 0.00 C ATOM 185 CD LYS A 13 2.346 1.367 9.061 1.00 0.00 C ATOM 186 CE LYS A 13 2.782 2.813 9.075 1.00 0.00 C ATOM 187 NZ LYS A 13 2.913 3.349 10.444 1.00 0.00 N ATOM 0 H LYS A 13 2.991 1.858 4.490 1.00 0.00 H new ATOM 0 HA LYS A 13 0.897 0.081 5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.998 2.644 6.606 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.524 1.885 7.174 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.875 -0.194 7.665 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.319 0.713 7.262 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.360 1.279 9.517 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.031 0.774 9.666 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.737 2.906 8.558 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.060 3.413 8.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.214 4.344 10.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.996 3.286 10.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.621 2.796 10.967 1.00 0.00 H new ATOM 201 N VAL A 14 -0.908 1.554 4.680 1.00 0.00 N ATOM 202 CA VAL A 14 -1.943 2.199 3.993 1.00 0.00 C ATOM 203 C VAL A 14 -2.978 2.670 4.984 1.00 0.00 C ATOM 204 O VAL A 14 -3.359 1.945 5.910 1.00 0.00 O ATOM 205 CB VAL A 14 -2.579 1.247 2.943 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.775 1.877 2.274 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.554 0.845 1.885 1.00 0.00 C ATOM 0 H VAL A 14 -1.217 0.773 5.259 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.540 3.060 3.459 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.913 0.357 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.193 1.182 1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.529 2.114 3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.468 2.792 1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.021 0.178 1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.189 1.736 1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.719 0.333 2.363 1.00 0.00 H new ATOM 217 N LYS A 15 -3.412 3.860 4.785 1.00 0.00 N ATOM 218 CA LYS A 15 -4.407 4.460 5.569 1.00 0.00 C ATOM 219 C LYS A 15 -5.615 4.484 4.696 1.00 0.00 C ATOM 220 O LYS A 15 -5.715 5.280 3.787 1.00 0.00 O ATOM 221 CB LYS A 15 -3.997 5.908 5.887 1.00 0.00 C ATOM 222 CG LYS A 15 -4.927 6.624 6.852 1.00 0.00 C ATOM 223 CD LYS A 15 -4.489 8.057 7.135 1.00 0.00 C ATOM 224 CE LYS A 15 -3.103 8.126 7.763 1.00 0.00 C ATOM 225 NZ LYS A 15 -2.741 9.503 8.144 1.00 0.00 N ATOM 0 H LYS A 15 -3.064 4.461 4.038 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.573 3.931 6.507 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.991 5.905 6.306 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.953 6.473 4.956 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.936 6.631 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.969 6.069 7.789 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.493 8.626 6.205 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.211 8.530 7.801 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.071 7.485 8.644 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.366 7.738 7.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.791 9.508 8.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.746 10.110 7.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.430 9.865 8.834 1.00 0.00 H new ATOM 239 N TYR A 16 -6.504 3.608 4.934 1.00 0.00 N ATOM 240 CA TYR A 16 -7.662 3.531 4.122 1.00 0.00 C ATOM 241 C TYR A 16 -8.828 3.664 5.028 1.00 0.00 C ATOM 242 O TYR A 16 -8.898 2.986 6.072 1.00 0.00 O ATOM 243 CB TYR A 16 -7.682 2.211 3.330 1.00 0.00 C ATOM 244 CG TYR A 16 -8.778 2.116 2.287 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.649 2.749 1.049 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.929 1.391 2.527 1.00 0.00 C ATOM 247 CE1 TYR A 16 -9.646 2.660 0.091 1.00 0.00 C ATOM 248 CE2 TYR A 16 -10.920 1.298 1.576 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.779 1.931 0.367 1.00 0.00 C ATOM 250 OH TYR A 16 -11.793 1.851 -0.560 1.00 0.00 O ATOM 0 H TYR A 16 -6.459 2.924 5.690 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.682 4.325 3.376 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.718 2.084 2.837 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.793 1.384 4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.756 3.318 0.835 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.053 0.889 3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.535 3.157 -0.861 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.812 0.725 1.782 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.518 1.296 -0.205 1.00 0.00 H new ATOM 351 N LYS A 23 -8.668 2.579 9.206 1.00 0.00 N ATOM 352 CA LYS A 23 -7.610 1.803 9.842 1.00 0.00 C ATOM 353 C LYS A 23 -6.327 1.945 9.038 1.00 0.00 C ATOM 354 O LYS A 23 -6.369 2.335 7.857 1.00 0.00 O ATOM 355 CB LYS A 23 -7.983 0.309 9.920 1.00 0.00 C ATOM 356 CG LYS A 23 -9.293 -0.025 10.642 1.00 0.00 C ATOM 357 CD LYS A 23 -9.302 0.434 12.094 1.00 0.00 C ATOM 358 CE LYS A 23 -8.219 -0.239 12.928 1.00 0.00 C ATOM 359 NZ LYS A 23 -8.200 0.276 14.313 1.00 0.00 N ATOM 0 HA LYS A 23 -7.473 2.183 10.854 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.042 -0.083 8.905 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.172 -0.221 10.419 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.123 0.443 10.113 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.458 -1.102 10.605 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.164 1.515 12.130 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.277 0.222 12.532 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.386 -1.316 12.942 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.246 -0.074 12.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.451 -0.204 14.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.016 1.299 14.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.120 0.096 14.763 1.00 0.00 H new ATOM 373 N ILE A 24 -5.206 1.673 9.665 1.00 0.00 N ATOM 374 CA ILE A 24 -3.929 1.676 8.989 1.00 0.00 C ATOM 375 C ILE A 24 -3.474 0.238 8.880 1.00 0.00 C ATOM 376 O ILE A 24 -3.217 -0.429 9.890 1.00 0.00 O ATOM 377 CB ILE A 24 -2.799 2.529 9.703 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.152 4.040 9.796 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.453 2.361 8.978 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.231 4.399 10.808 1.00 0.00 C ATOM 0 H ILE A 24 -5.153 1.444 10.657 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.078 2.152 8.020 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.723 2.145 10.720 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.246 4.592 10.045 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.473 4.382 8.812 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.691 2.954 9.483 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.162 1.311 8.990 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.551 2.699 7.946 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.400 5.476 10.793 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.156 3.882 10.552 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.910 4.096 11.805 1.00 0.00 H new ATOM 392 N TYR A 25 -3.398 -0.236 7.689 1.00 0.00 N ATOM 393 CA TYR A 25 -3.046 -1.606 7.442 1.00 0.00 C ATOM 394 C TYR A 25 -1.690 -1.606 6.760 1.00 0.00 C ATOM 395 O TYR A 25 -1.244 -0.566 6.296 1.00 0.00 O ATOM 396 CB TYR A 25 -4.041 -2.250 6.471 1.00 0.00 C ATOM 397 CG TYR A 25 -5.529 -1.987 6.698 1.00 0.00 C ATOM 398 CD1 TYR A 25 -6.290 -2.765 7.563 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.180 -0.986 5.980 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.655 -2.554 7.701 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.532 -0.761 6.123 1.00 0.00 C ATOM 402 CZ TYR A 25 -8.267 -1.546 6.977 1.00 0.00 C ATOM 403 OH TYR A 25 -9.627 -1.332 7.093 1.00 0.00 O ATOM 0 H TYR A 25 -3.577 0.311 6.847 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.045 -2.157 8.382 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.791 -1.915 5.464 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.884 -3.328 6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.812 -3.545 8.136 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.612 -0.373 5.296 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.236 -3.173 8.369 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.012 0.030 5.565 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.891 -0.585 6.516 1.00 0.00 H new ATOM 413 N GLU A 26 -1.044 -2.732 6.694 1.00 0.00 N ATOM 414 CA GLU A 26 0.166 -2.852 5.943 1.00 0.00 C ATOM 415 C GLU A 26 -0.153 -3.625 4.679 1.00 0.00 C ATOM 416 O GLU A 26 -0.794 -4.684 4.720 1.00 0.00 O ATOM 417 CB GLU A 26 1.247 -3.615 6.712 1.00 0.00 C ATOM 418 CG GLU A 26 1.535 -3.119 8.113 1.00 0.00 C ATOM 419 CD GLU A 26 0.517 -3.565 9.143 1.00 0.00 C ATOM 420 OE1 GLU A 26 -0.269 -4.508 8.875 1.00 0.00 O ATOM 421 OE2 GLU A 26 0.513 -3.005 10.261 1.00 0.00 O ATOM 0 H GLU A 26 -1.341 -3.590 7.159 1.00 0.00 H new ATOM 0 HA GLU A 26 0.545 -1.852 5.733 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.952 -4.663 6.772 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.172 -3.576 6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.522 -3.469 8.416 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.573 -2.030 8.102 1.00 0.00 H new ATOM 428 N ALA A 27 0.279 -3.106 3.572 1.00 0.00 N ATOM 429 CA ALA A 27 -0.032 -3.677 2.300 1.00 0.00 C ATOM 430 C ALA A 27 1.191 -3.746 1.434 1.00 0.00 C ATOM 431 O ALA A 27 2.181 -3.096 1.697 1.00 0.00 O ATOM 432 CB ALA A 27 -1.105 -2.864 1.611 1.00 0.00 C ATOM 0 H ALA A 27 0.861 -2.269 3.526 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.400 -4.690 2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.333 -3.309 0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.005 -2.853 2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.752 -1.843 1.467 1.00 0.00 H new ATOM 438 N SER A 28 1.126 -4.553 0.431 1.00 0.00 N ATOM 439 CA SER A 28 2.193 -4.679 -0.515 1.00 0.00 C ATOM 440 C SER A 28 1.682 -4.222 -1.883 1.00 0.00 C ATOM 441 O SER A 28 0.533 -4.540 -2.256 1.00 0.00 O ATOM 442 CB SER A 28 2.646 -6.123 -0.528 1.00 0.00 C ATOM 443 OG SER A 28 2.828 -6.562 0.815 1.00 0.00 O ATOM 0 H SER A 28 0.324 -5.153 0.238 1.00 0.00 H new ATOM 0 HA SER A 28 3.048 -4.057 -0.250 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.906 -6.746 -1.031 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.577 -6.221 -1.086 1.00 0.00 H new ATOM 0 HG SER A 28 3.120 -7.497 0.817 1.00 0.00 H new ATOM 449 N ILE A 29 2.497 -3.463 -2.593 1.00 0.00 N ATOM 450 CA ILE A 29 2.100 -2.850 -3.862 1.00 0.00 C ATOM 451 C ILE A 29 2.094 -3.866 -5.008 1.00 0.00 C ATOM 452 O ILE A 29 3.063 -4.604 -5.202 1.00 0.00 O ATOM 453 CB ILE A 29 3.052 -1.687 -4.255 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.227 -0.668 -3.106 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.559 -0.993 -5.527 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.949 -0.011 -2.633 1.00 0.00 C ATOM 0 H ILE A 29 3.454 -3.250 -2.312 1.00 0.00 H new ATOM 0 HA ILE A 29 1.091 -2.468 -3.708 1.00 0.00 H new ATOM 0 HB ILE A 29 4.032 -2.121 -4.452 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.692 -1.174 -2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.918 0.109 -3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.239 -0.181 -5.786 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.526 -1.713 -6.345 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.561 -0.590 -5.358 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.175 0.686 -1.826 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.489 0.529 -3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.260 -0.774 -2.271 1.00 0.00 H new ATOM 468 N LYS A 30 1.011 -3.890 -5.751 1.00 0.00 N ATOM 469 CA LYS A 30 0.870 -4.742 -6.907 1.00 0.00 C ATOM 470 C LYS A 30 1.149 -3.925 -8.180 1.00 0.00 C ATOM 471 O LYS A 30 2.079 -4.218 -8.920 1.00 0.00 O ATOM 472 CB LYS A 30 -0.560 -5.329 -6.977 1.00 0.00 C ATOM 473 CG LYS A 30 -0.798 -6.315 -8.134 1.00 0.00 C ATOM 474 CD LYS A 30 -0.130 -7.667 -7.888 1.00 0.00 C ATOM 475 CE LYS A 30 -0.845 -8.450 -6.791 1.00 0.00 C ATOM 476 NZ LYS A 30 -2.198 -8.902 -7.203 1.00 0.00 N ATOM 0 H LYS A 30 0.193 -3.310 -5.566 1.00 0.00 H new ATOM 0 HA LYS A 30 1.583 -5.563 -6.828 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.776 -5.836 -6.036 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.271 -4.507 -7.067 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.870 -6.461 -8.270 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.415 -5.886 -9.060 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.130 -8.248 -8.810 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.912 -7.514 -7.608 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.244 -9.317 -6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.929 -7.827 -5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.551 -9.605 -6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.844 -8.087 -7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.148 -9.330 -8.149 1.00 0.00 H new ATOM 490 N SER A 31 0.340 -2.900 -8.424 1.00 0.00 N ATOM 491 CA SER A 31 0.443 -2.072 -9.630 1.00 0.00 C ATOM 492 C SER A 31 -0.173 -0.692 -9.354 1.00 0.00 C ATOM 493 O SER A 31 -0.664 -0.461 -8.237 1.00 0.00 O ATOM 494 CB SER A 31 -0.282 -2.762 -10.798 1.00 0.00 C ATOM 495 OG SER A 31 0.248 -4.065 -11.026 1.00 0.00 O ATOM 0 H SER A 31 -0.409 -2.616 -7.793 1.00 0.00 H new ATOM 0 HA SER A 31 1.491 -1.944 -9.900 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.348 -2.831 -10.580 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.180 -2.160 -11.701 1.00 0.00 H new ATOM 0 HG SER A 31 -0.228 -4.486 -11.772 1.00 0.00 H new ATOM 501 N THR A 32 -0.174 0.210 -10.349 1.00 0.00 N ATOM 502 CA THR A 32 -0.683 1.565 -10.141 1.00 0.00 C ATOM 503 C THR A 32 -1.360 2.087 -11.428 1.00 0.00 C ATOM 504 O THR A 32 -0.913 1.773 -12.541 1.00 0.00 O ATOM 505 CB THR A 32 0.474 2.521 -9.817 1.00 0.00 C ATOM 506 OG1 THR A 32 1.536 1.827 -9.146 1.00 0.00 O ATOM 507 CG2 THR A 32 0.012 3.612 -8.910 1.00 0.00 C ATOM 0 H THR A 32 0.168 0.024 -11.292 1.00 0.00 H new ATOM 0 HA THR A 32 -1.397 1.529 -9.318 1.00 0.00 H new ATOM 0 HB THR A 32 0.828 2.931 -10.763 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.264 2.454 -8.950 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.845 4.280 -8.691 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.786 4.174 -9.394 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.360 3.180 -7.981 1.00 0.00 H new ATOM 515 N GLU A 33 -2.406 2.870 -11.273 1.00 0.00 N ATOM 516 CA GLU A 33 -3.103 3.510 -12.388 1.00 0.00 C ATOM 517 C GLU A 33 -3.527 4.894 -12.025 1.00 0.00 C ATOM 518 O GLU A 33 -3.676 5.215 -10.867 1.00 0.00 O ATOM 519 CB GLU A 33 -4.358 2.775 -12.826 1.00 0.00 C ATOM 520 CG GLU A 33 -4.145 1.550 -13.659 1.00 0.00 C ATOM 521 CD GLU A 33 -5.437 1.114 -14.286 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.863 1.748 -15.269 1.00 0.00 O ATOM 523 OE2 GLU A 33 -6.057 0.160 -13.808 1.00 0.00 O ATOM 0 H GLU A 33 -2.808 3.088 -10.361 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.381 3.503 -13.205 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.918 2.491 -11.935 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.983 3.468 -13.389 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.407 1.754 -14.435 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.744 0.747 -13.041 1.00 0.00 H new ATOM 530 N ILE A 34 -3.727 5.704 -13.018 1.00 0.00 N ATOM 531 CA ILE A 34 -4.265 7.026 -12.829 1.00 0.00 C ATOM 532 C ILE A 34 -5.625 7.038 -13.499 1.00 0.00 C ATOM 533 O ILE A 34 -5.765 6.526 -14.615 1.00 0.00 O ATOM 534 CB ILE A 34 -3.361 8.176 -13.434 1.00 0.00 C ATOM 535 CG1 ILE A 34 -2.024 8.370 -12.676 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.109 9.512 -13.501 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.043 7.225 -12.758 1.00 0.00 C ATOM 0 H ILE A 34 -3.522 5.471 -13.990 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.318 7.232 -11.760 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.122 7.846 -14.445 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.538 9.267 -13.061 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.249 8.555 -11.626 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.454 10.275 -13.922 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.992 9.404 -14.131 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.414 9.809 -12.498 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.146 7.473 -12.191 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.498 6.326 -12.342 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.776 7.048 -13.800 1.00 0.00 H new ATOM 549 N ASP A 35 -6.606 7.547 -12.821 1.00 0.00 N ATOM 550 CA ASP A 35 -7.965 7.636 -13.340 1.00 0.00 C ATOM 551 C ASP A 35 -8.589 8.921 -12.854 1.00 0.00 C ATOM 552 O ASP A 35 -8.537 9.209 -11.678 1.00 0.00 O ATOM 553 CB ASP A 35 -8.812 6.443 -12.866 1.00 0.00 C ATOM 554 CG ASP A 35 -10.234 6.478 -13.389 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.484 5.936 -14.488 1.00 0.00 O ATOM 556 OD2 ASP A 35 -11.129 7.029 -12.715 1.00 0.00 O ATOM 0 H ASP A 35 -6.500 7.921 -11.878 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.930 7.620 -14.429 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.336 5.517 -13.187 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.832 6.430 -11.776 1.00 0.00 H new ATOM 561 N ASP A 36 -9.080 9.727 -13.782 1.00 0.00 N ATOM 562 CA ASP A 36 -9.782 11.016 -13.502 1.00 0.00 C ATOM 563 C ASP A 36 -8.872 11.998 -12.720 1.00 0.00 C ATOM 564 O ASP A 36 -9.326 12.954 -12.110 1.00 0.00 O ATOM 565 CB ASP A 36 -11.114 10.747 -12.741 1.00 0.00 C ATOM 566 CG ASP A 36 -12.048 11.956 -12.643 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.661 12.343 -13.681 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.256 12.492 -11.530 1.00 0.00 O ATOM 0 H ASP A 36 -9.012 9.519 -14.778 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.020 11.491 -14.454 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.644 9.935 -13.239 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.879 10.404 -11.734 1.00 0.00 H new ATOM 573 N GLY A 37 -7.574 11.788 -12.826 1.00 0.00 N ATOM 574 CA GLY A 37 -6.631 12.660 -12.164 1.00 0.00 C ATOM 575 C GLY A 37 -6.089 12.098 -10.852 1.00 0.00 C ATOM 576 O GLY A 37 -5.129 12.640 -10.298 1.00 0.00 O ATOM 0 H GLY A 37 -7.154 11.027 -13.360 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.796 12.855 -12.837 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.112 13.618 -11.967 1.00 0.00 H new ATOM 580 N GLU A 38 -6.647 11.002 -10.379 1.00 0.00 N ATOM 581 CA GLU A 38 -6.205 10.422 -9.119 1.00 0.00 C ATOM 582 C GLU A 38 -5.432 9.168 -9.412 1.00 0.00 C ATOM 583 O GLU A 38 -5.662 8.511 -10.428 1.00 0.00 O ATOM 584 CB GLU A 38 -7.404 10.137 -8.170 1.00 0.00 C ATOM 585 CG GLU A 38 -8.409 9.094 -8.681 1.00 0.00 C ATOM 586 CD GLU A 38 -9.656 8.991 -7.841 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.896 9.874 -6.986 1.00 0.00 O ATOM 588 OE2 GLU A 38 -10.430 8.025 -8.011 1.00 0.00 O ATOM 0 H GLU A 38 -7.402 10.495 -10.841 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.562 11.134 -8.602 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.014 9.802 -7.209 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.935 11.072 -7.990 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.690 9.344 -9.704 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.922 8.119 -8.714 1.00 0.00 H new ATOM 595 N VAL A 39 -4.485 8.868 -8.579 1.00 0.00 N ATOM 596 CA VAL A 39 -3.672 7.730 -8.772 1.00 0.00 C ATOM 597 C VAL A 39 -3.973 6.686 -7.752 1.00 0.00 C ATOM 598 O VAL A 39 -3.909 6.909 -6.533 1.00 0.00 O ATOM 599 CB VAL A 39 -2.159 8.057 -8.891 1.00 0.00 C ATOM 600 CG1 VAL A 39 -1.642 8.761 -7.654 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.331 6.810 -9.237 1.00 0.00 C ATOM 0 H VAL A 39 -4.261 9.413 -7.747 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.930 7.316 -9.747 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.042 8.751 -9.723 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.580 8.974 -7.774 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.186 9.695 -7.513 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.788 8.121 -6.784 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.278 7.082 -9.311 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.458 6.060 -8.456 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.668 6.402 -10.190 1.00 0.00 H new ATOM 611 N LEU A 40 -4.344 5.582 -8.264 1.00 0.00 N ATOM 612 CA LEU A 40 -4.772 4.497 -7.509 1.00 0.00 C ATOM 613 C LEU A 40 -3.725 3.440 -7.575 1.00 0.00 C ATOM 614 O LEU A 40 -3.218 3.105 -8.647 1.00 0.00 O ATOM 615 CB LEU A 40 -6.115 3.947 -8.039 1.00 0.00 C ATOM 616 CG LEU A 40 -7.279 4.941 -8.200 1.00 0.00 C ATOM 617 CD1 LEU A 40 -7.391 5.834 -7.002 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.165 5.720 -9.496 1.00 0.00 C ATOM 0 H LEU A 40 -4.355 5.410 -9.269 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.929 4.813 -6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.930 3.487 -9.010 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.442 3.153 -7.367 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.207 4.372 -8.261 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.221 6.527 -7.141 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.568 5.229 -6.113 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.465 6.396 -6.880 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.002 6.413 -9.579 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.229 6.279 -9.503 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.181 5.029 -10.339 1.00 0.00 H new ATOM 630 N TYR A 41 -3.404 2.949 -6.463 1.00 0.00 N ATOM 631 CA TYR A 41 -2.448 1.921 -6.310 1.00 0.00 C ATOM 632 C TYR A 41 -3.193 0.692 -5.961 1.00 0.00 C ATOM 633 O TYR A 41 -4.216 0.755 -5.283 1.00 0.00 O ATOM 634 CB TYR A 41 -1.464 2.252 -5.183 1.00 0.00 C ATOM 635 CG TYR A 41 -0.496 3.385 -5.474 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.924 4.709 -5.569 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.857 3.124 -5.653 1.00 0.00 C ATOM 638 CE1 TYR A 41 -0.034 5.725 -5.832 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.751 4.141 -5.917 1.00 0.00 C ATOM 640 CZ TYR A 41 1.298 5.439 -6.005 1.00 0.00 C ATOM 641 OH TYR A 41 2.186 6.458 -6.277 1.00 0.00 O ATOM 0 H TYR A 41 -3.813 3.258 -5.581 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.875 1.801 -7.229 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.034 2.505 -4.289 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.888 1.356 -4.952 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.970 4.940 -5.434 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.215 2.107 -5.584 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.382 6.745 -5.902 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.799 3.921 -6.054 1.00 0.00 H new ATOM 0 HH TYR A 41 3.089 6.089 -6.370 1.00 0.00 H new ATOM 651 N LEU A 42 -2.705 -0.395 -6.395 1.00 0.00 N ATOM 652 CA LEU A 42 -3.335 -1.635 -6.161 1.00 0.00 C ATOM 653 C LEU A 42 -2.465 -2.318 -5.127 1.00 0.00 C ATOM 654 O LEU A 42 -1.317 -2.638 -5.401 1.00 0.00 O ATOM 655 CB LEU A 42 -3.344 -2.427 -7.477 1.00 0.00 C ATOM 656 CG LEU A 42 -4.493 -3.402 -7.713 1.00 0.00 C ATOM 657 CD1 LEU A 42 -4.234 -4.246 -8.944 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.760 -4.270 -6.524 1.00 0.00 C ATOM 0 H LEU A 42 -1.841 -0.456 -6.933 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.365 -1.546 -5.816 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.338 -1.711 -8.299 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.411 -2.988 -7.537 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.389 -2.804 -7.877 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.065 -4.935 -9.094 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.137 -3.598 -9.815 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.313 -4.813 -8.809 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.587 -4.945 -6.745 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.868 -4.852 -6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.020 -3.646 -5.669 1.00 0.00 H new ATOM 670 N VAL A 43 -2.978 -2.465 -3.942 1.00 0.00 N ATOM 671 CA VAL A 43 -2.222 -2.974 -2.823 1.00 0.00 C ATOM 672 C VAL A 43 -2.962 -4.155 -2.194 1.00 0.00 C ATOM 673 O VAL A 43 -4.178 -4.261 -2.298 1.00 0.00 O ATOM 674 CB VAL A 43 -2.039 -1.844 -1.740 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.454 -0.588 -2.356 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.353 -1.515 -1.026 1.00 0.00 C ATOM 0 H VAL A 43 -3.945 -2.233 -3.716 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.244 -3.300 -3.177 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.342 -2.230 -0.997 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.339 0.175 -1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.481 -0.815 -2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.122 -0.220 -3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.180 -0.731 -0.288 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.087 -1.172 -1.755 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.729 -2.408 -0.526 1.00 0.00 H new ATOM 686 N HIS A 44 -2.251 -5.059 -1.591 1.00 0.00 N ATOM 687 CA HIS A 44 -2.917 -6.112 -0.846 1.00 0.00 C ATOM 688 C HIS A 44 -2.400 -6.184 0.550 1.00 0.00 C ATOM 689 O HIS A 44 -1.189 -6.153 0.772 1.00 0.00 O ATOM 690 CB HIS A 44 -2.952 -7.500 -1.538 1.00 0.00 C ATOM 691 CG HIS A 44 -1.639 -8.125 -1.932 1.00 0.00 C ATOM 692 ND1 HIS A 44 -1.444 -8.646 -3.167 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.507 -8.393 -1.237 1.00 0.00 C ATOM 694 CE1 HIS A 44 -0.268 -9.213 -3.234 1.00 0.00 C ATOM 695 NE2 HIS A 44 0.325 -9.069 -2.077 1.00 0.00 N ATOM 0 H HIS A 44 -1.232 -5.100 -1.592 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.967 -5.820 -0.816 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.465 -8.193 -0.872 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.563 -7.410 -2.436 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.303 -8.122 -0.212 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.144 -9.715 -4.097 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.258 -9.408 -1.842 1.00 0.00 H new ATOM 704 N TYR A 45 -3.303 -6.262 1.482 1.00 0.00 N ATOM 705 CA TYR A 45 -2.963 -6.259 2.880 1.00 0.00 C ATOM 706 C TYR A 45 -2.624 -7.672 3.284 1.00 0.00 C ATOM 707 O TYR A 45 -3.514 -8.485 3.491 1.00 0.00 O ATOM 708 CB TYR A 45 -4.149 -5.749 3.694 1.00 0.00 C ATOM 709 CG TYR A 45 -4.765 -4.473 3.157 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.131 -3.259 3.312 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.987 -4.494 2.494 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.686 -2.096 2.827 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.551 -3.333 2.005 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.894 -2.136 2.177 1.00 0.00 C ATOM 715 OH TYR A 45 -6.443 -0.979 1.697 1.00 0.00 O ATOM 0 H TYR A 45 -4.304 -6.330 1.296 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.111 -5.605 3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.915 -6.524 3.725 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.825 -5.579 4.721 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.181 -3.219 3.824 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.503 -5.433 2.360 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.172 -1.155 2.958 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.501 -3.364 1.491 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.298 -1.179 1.262 1.00 0.00 H new ATOM 864 N GLU A 54 -6.738 -4.496 -3.273 1.00 0.00 N ATOM 865 CA GLU A 54 -7.605 -3.342 -3.192 1.00 0.00 C ATOM 866 C GLU A 54 -6.898 -2.092 -3.700 1.00 0.00 C ATOM 867 O GLU A 54 -5.676 -1.998 -3.665 1.00 0.00 O ATOM 868 CB GLU A 54 -8.062 -3.177 -1.724 1.00 0.00 C ATOM 869 CG GLU A 54 -9.070 -2.070 -1.466 1.00 0.00 C ATOM 870 CD GLU A 54 -10.336 -2.261 -2.251 1.00 0.00 C ATOM 871 OE1 GLU A 54 -11.270 -2.919 -1.743 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.421 -1.753 -3.396 1.00 0.00 O ATOM 0 HA GLU A 54 -8.478 -3.489 -3.828 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.493 -4.120 -1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.182 -2.992 -1.108 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.306 -2.036 -0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.626 -1.109 -1.725 1.00 0.00 H new ATOM 879 N TRP A 55 -7.675 -1.154 -4.171 1.00 0.00 N ATOM 880 CA TRP A 55 -7.153 0.064 -4.735 1.00 0.00 C ATOM 881 C TRP A 55 -7.240 1.198 -3.736 1.00 0.00 C ATOM 882 O TRP A 55 -8.319 1.487 -3.192 1.00 0.00 O ATOM 883 CB TRP A 55 -7.915 0.437 -5.992 1.00 0.00 C ATOM 884 CG TRP A 55 -7.826 -0.579 -7.094 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.500 -1.767 -7.177 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.027 -0.488 -8.278 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.184 -2.401 -8.351 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.279 -1.643 -9.040 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.127 0.459 -8.772 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.664 -1.874 -10.267 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.517 0.227 -9.985 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.789 -0.928 -10.720 1.00 0.00 C ATOM 0 H TRP A 55 -8.693 -1.213 -4.175 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.106 -0.105 -4.988 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.964 0.587 -5.736 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.538 1.391 -6.362 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.180 -2.148 -6.429 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.564 -3.296 -8.661 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.913 1.358 -8.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.871 -2.767 -10.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.816 0.951 -10.374 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.296 -1.077 -11.669 1.00 0.00 H new ATOM 903 N VAL A 56 -6.127 1.830 -3.500 1.00 0.00 N ATOM 904 CA VAL A 56 -6.031 2.942 -2.579 1.00 0.00 C ATOM 905 C VAL A 56 -5.321 4.082 -3.277 1.00 0.00 C ATOM 906 O VAL A 56 -4.744 3.880 -4.318 1.00 0.00 O ATOM 907 CB VAL A 56 -5.283 2.553 -1.273 1.00 0.00 C ATOM 908 CG1 VAL A 56 -5.974 1.368 -0.617 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.812 2.235 -1.541 1.00 0.00 C ATOM 0 H VAL A 56 -5.242 1.589 -3.946 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.037 3.244 -2.286 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.314 3.407 -0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.446 1.100 0.298 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.003 1.634 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -5.969 0.519 -1.301 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.321 1.967 -0.605 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.741 1.401 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.323 3.110 -1.970 1.00 0.00 H new ATOM 919 N LYS A 57 -5.374 5.265 -2.745 1.00 0.00 N ATOM 920 CA LYS A 57 -4.743 6.383 -3.418 1.00 0.00 C ATOM 921 C LYS A 57 -3.404 6.695 -2.817 1.00 0.00 C ATOM 922 O LYS A 57 -3.059 6.177 -1.760 1.00 0.00 O ATOM 923 CB LYS A 57 -5.642 7.604 -3.407 1.00 0.00 C ATOM 924 CG LYS A 57 -6.954 7.328 -4.055 1.00 0.00 C ATOM 925 CD LYS A 57 -7.893 8.496 -3.987 1.00 0.00 C ATOM 926 CE LYS A 57 -9.294 8.063 -4.358 1.00 0.00 C ATOM 927 NZ LYS A 57 -10.230 9.190 -4.453 1.00 0.00 N ATOM 0 H LYS A 57 -5.836 5.490 -1.864 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.581 6.095 -4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.805 7.927 -2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.146 8.426 -3.924 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.789 7.060 -5.099 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.417 6.467 -3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.889 8.917 -2.982 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.557 9.282 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -9.266 7.538 -5.313 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -9.659 7.354 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -11.206 8.837 -4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -10.050 9.857 -3.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.098 9.675 -5.363 1.00 0.00 H new ATOM 941 N ALA A 58 -2.682 7.571 -3.473 1.00 0.00 N ATOM 942 CA ALA A 58 -1.339 7.966 -3.086 1.00 0.00 C ATOM 943 C ALA A 58 -1.305 8.568 -1.686 1.00 0.00 C ATOM 944 O ALA A 58 -0.439 8.237 -0.873 1.00 0.00 O ATOM 945 CB ALA A 58 -0.824 8.945 -4.096 1.00 0.00 C ATOM 0 H ALA A 58 -3.016 8.044 -4.313 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.703 7.081 -3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.185 9.254 -3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.806 8.477 -5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.476 9.818 -4.122 1.00 0.00 H new ATOM 951 N ASP A 59 -2.283 9.416 -1.403 1.00 0.00 N ATOM 952 CA ASP A 59 -2.430 10.068 -0.085 1.00 0.00 C ATOM 953 C ASP A 59 -2.627 9.040 1.016 1.00 0.00 C ATOM 954 O ASP A 59 -2.239 9.244 2.173 1.00 0.00 O ATOM 955 CB ASP A 59 -3.635 11.030 -0.092 1.00 0.00 C ATOM 956 CG ASP A 59 -3.992 11.554 1.297 1.00 0.00 C ATOM 957 OD1 ASP A 59 -3.327 12.501 1.788 1.00 0.00 O ATOM 958 OD2 ASP A 59 -4.937 11.008 1.939 1.00 0.00 O ATOM 0 H ASP A 59 -3.005 9.680 -2.074 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.514 10.626 0.109 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.415 11.874 -0.746 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.499 10.517 -0.513 1.00 0.00 H new ATOM 963 N ARG A 60 -3.152 7.908 0.635 1.00 0.00 N ATOM 964 CA ARG A 60 -3.532 6.889 1.573 1.00 0.00 C ATOM 965 C ARG A 60 -2.363 5.978 1.879 1.00 0.00 C ATOM 966 O ARG A 60 -2.483 5.077 2.664 1.00 0.00 O ATOM 967 CB ARG A 60 -4.705 6.055 1.013 1.00 0.00 C ATOM 968 CG ARG A 60 -5.836 6.888 0.418 1.00 0.00 C ATOM 969 CD ARG A 60 -6.291 7.998 1.345 1.00 0.00 C ATOM 970 NE ARG A 60 -7.002 7.541 2.523 1.00 0.00 N ATOM 971 CZ ARG A 60 -7.120 8.265 3.644 1.00 0.00 C ATOM 972 NH1 ARG A 60 -6.448 9.419 3.774 1.00 0.00 N ATOM 973 NH2 ARG A 60 -7.910 7.836 4.629 1.00 0.00 N ATOM 0 H ARG A 60 -3.329 7.666 -0.340 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.846 7.379 2.495 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.323 5.381 0.246 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.108 5.433 1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.506 7.321 -0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.682 6.238 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.419 8.571 1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.935 8.679 0.788 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.436 6.618 2.497 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.846 9.746 3.019 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.539 9.969 4.628 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -8.422 6.960 4.527 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -8.003 8.384 5.484 1.00 0.00 H new ATOM 987 N ILE A 61 -1.238 6.215 1.277 1.00 0.00 N ATOM 988 CA ILE A 61 -0.124 5.333 1.465 1.00 0.00 C ATOM 989 C ILE A 61 0.991 6.021 2.233 1.00 0.00 C ATOM 990 O ILE A 61 1.221 7.227 2.073 1.00 0.00 O ATOM 991 CB ILE A 61 0.392 4.816 0.102 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.758 4.183 -0.666 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.496 3.796 0.296 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.383 3.687 -2.028 1.00 0.00 C ATOM 0 H ILE A 61 -1.066 7.005 0.655 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.462 4.480 2.054 1.00 0.00 H new ATOM 0 HB ILE A 61 0.795 5.658 -0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.155 3.351 -0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.561 4.914 -0.765 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.843 3.446 -0.676 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.325 4.255 0.834 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.114 2.952 0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.258 3.250 -2.510 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.015 4.518 -2.629 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.397 2.931 -1.938 1.00 0.00 H new ATOM 1006 N ILE A 62 1.651 5.270 3.078 1.00 0.00 N ATOM 1007 CA ILE A 62 2.781 5.742 3.832 1.00 0.00 C ATOM 1008 C ILE A 62 4.017 5.087 3.233 1.00 0.00 C ATOM 1009 O ILE A 62 4.212 3.869 3.365 1.00 0.00 O ATOM 1010 CB ILE A 62 2.714 5.355 5.365 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.520 6.002 6.125 1.00 0.00 C ATOM 1012 CG2 ILE A 62 4.023 5.705 6.071 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.138 5.463 5.793 1.00 0.00 C ATOM 0 H ILE A 62 1.412 4.296 3.263 1.00 0.00 H new ATOM 0 HA ILE A 62 2.798 6.830 3.777 1.00 0.00 H new ATOM 0 HB ILE A 62 2.554 4.277 5.387 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.688 5.877 7.195 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.527 7.073 5.924 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.954 5.430 7.123 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.844 5.159 5.607 1.00 0.00 H new ATOM 0 HG23 ILE A 62 4.206 6.776 5.987 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.610 5.991 6.384 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.066 5.613 4.733 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.098 4.398 6.023 1.00 0.00 H new ATOM 1025 N TRP A 63 4.812 5.867 2.557 1.00 0.00 N ATOM 1026 CA TRP A 63 6.005 5.365 1.906 1.00 0.00 C ATOM 1027 C TRP A 63 7.196 5.441 2.846 1.00 0.00 C ATOM 1028 O TRP A 63 7.145 6.178 3.841 1.00 0.00 O ATOM 1029 CB TRP A 63 6.283 6.152 0.618 1.00 0.00 C ATOM 1030 CG TRP A 63 5.204 6.002 -0.396 1.00 0.00 C ATOM 1031 CD1 TRP A 63 4.190 6.869 -0.638 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.020 4.902 -1.290 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.383 6.387 -1.629 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.872 5.175 -2.049 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.718 3.712 -1.522 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.406 4.306 -3.023 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.252 2.848 -2.489 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.106 3.147 -3.228 1.00 0.00 C ATOM 0 H TRP A 63 4.658 6.868 2.437 1.00 0.00 H new ATOM 0 HA TRP A 63 5.842 4.320 1.643 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.402 7.208 0.862 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.227 5.816 0.189 1.00 0.00 H new ATOM 0 HD1 TRP A 63 4.042 7.806 -0.122 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.553 6.852 -1.997 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.605 3.475 -0.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.522 4.535 -3.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.781 1.926 -2.678 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.764 2.449 -3.978 1.00 0.00 H new ATOM 1049 N PRO A 64 8.267 4.650 2.595 1.00 0.00 N ATOM 1050 CA PRO A 64 9.465 4.702 3.409 1.00 0.00 C ATOM 1051 C PRO A 64 10.157 6.052 3.286 1.00 0.00 C ATOM 1052 O PRO A 64 10.603 6.465 2.200 1.00 0.00 O ATOM 1053 CB PRO A 64 10.354 3.576 2.860 1.00 0.00 C ATOM 1054 CG PRO A 64 9.439 2.724 2.056 1.00 0.00 C ATOM 1055 CD PRO A 64 8.384 3.643 1.527 1.00 0.00 C ATOM 0 HA PRO A 64 9.246 4.577 4.469 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.163 3.974 2.248 1.00 0.00 H new ATOM 0 HB3 PRO A 64 10.816 3.008 3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.975 2.235 1.243 1.00 0.00 H new ATOM 0 HG3 PRO A 64 9.000 1.936 2.668 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.677 4.092 0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.442 3.122 1.356 1.00 0.00 H new