USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 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 Set 1.1: A 28 SER OG : rot -32:sc= 0.79 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -1.61 K(o=-0.82,f=0.7) USER MOD Single : A 8 THR OG1 : rot 23:sc= 0.625 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.21 (180deg=1.17) 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 151:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= -0.106 (180deg=-0.429) USER MOD Single : A 31 SER OG : rot -13:sc= 0.864 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot -39:sc= 0.0699 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0.866 (180deg=0.866) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.521 -2.837 -6.760 1.00 0.00 N ATOM 107 CA THR A 8 5.852 -4.093 -6.628 1.00 0.00 C ATOM 108 C THR A 8 6.584 -4.993 -5.613 1.00 0.00 C ATOM 109 O THR A 8 7.761 -5.329 -5.795 1.00 0.00 O ATOM 110 CB THR A 8 5.861 -4.769 -7.992 1.00 0.00 C ATOM 111 OG1 THR A 8 5.575 -3.760 -8.986 1.00 0.00 O ATOM 112 CG2 THR A 8 4.799 -5.853 -8.057 1.00 0.00 C ATOM 0 HA THR A 8 4.834 -3.933 -6.274 1.00 0.00 H new ATOM 0 HB THR A 8 6.832 -5.230 -8.170 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.796 -2.875 -8.627 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.820 -6.325 -9.039 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.996 -6.602 -7.290 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.817 -5.411 -7.888 1.00 0.00 H new ATOM 120 N GLY A 9 5.892 -5.351 -4.552 1.00 0.00 N ATOM 121 CA GLY A 9 6.473 -6.197 -3.534 1.00 0.00 C ATOM 122 C GLY A 9 6.837 -5.426 -2.285 1.00 0.00 C ATOM 123 O GLY A 9 7.144 -6.012 -1.254 1.00 0.00 O ATOM 0 H GLY A 9 4.928 -5.069 -4.373 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.769 -6.988 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.365 -6.681 -3.932 1.00 0.00 H new ATOM 127 N THR A 10 6.800 -4.120 -2.377 1.00 0.00 N ATOM 128 CA THR A 10 7.123 -3.274 -1.254 1.00 0.00 C ATOM 129 C THR A 10 5.939 -3.227 -0.307 1.00 0.00 C ATOM 130 O THR A 10 4.797 -2.969 -0.740 1.00 0.00 O ATOM 131 CB THR A 10 7.412 -1.853 -1.741 1.00 0.00 C ATOM 132 OG1 THR A 10 8.363 -1.910 -2.808 1.00 0.00 O ATOM 133 CG2 THR A 10 7.956 -0.974 -0.624 1.00 0.00 C ATOM 0 H THR A 10 6.547 -3.615 -3.226 1.00 0.00 H new ATOM 0 HA THR A 10 8.000 -3.676 -0.746 1.00 0.00 H new ATOM 0 HB THR A 10 6.476 -1.413 -2.085 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.552 -1.003 -3.127 1.00 0.00 H new ATOM 0 HG21 THR A 10 8.149 0.027 -1.010 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.226 -0.918 0.183 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.884 -1.401 -0.244 1.00 0.00 H new ATOM 141 N LYS A 11 6.181 -3.494 0.949 1.00 0.00 N ATOM 142 CA LYS A 11 5.126 -3.421 1.905 1.00 0.00 C ATOM 143 C LYS A 11 5.101 -2.045 2.542 1.00 0.00 C ATOM 144 O LYS A 11 6.105 -1.558 3.089 1.00 0.00 O ATOM 145 CB LYS A 11 5.101 -4.624 2.907 1.00 0.00 C ATOM 146 CG LYS A 11 6.201 -4.735 3.972 1.00 0.00 C ATOM 147 CD LYS A 11 5.922 -3.847 5.186 1.00 0.00 C ATOM 148 CE LYS A 11 6.908 -4.115 6.304 1.00 0.00 C ATOM 149 NZ LYS A 11 6.697 -3.226 7.466 1.00 0.00 N ATOM 0 H LYS A 11 7.091 -3.761 1.324 1.00 0.00 H new ATOM 0 HA LYS A 11 4.177 -3.539 1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.143 -4.598 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.120 -5.541 2.319 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.288 -5.772 4.295 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.159 -4.457 3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.978 -2.799 4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.908 -4.024 5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.818 -5.153 6.623 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.923 -3.984 5.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.427 -3.413 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.758 -2.234 7.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.757 -3.405 7.874 1.00 0.00 H new ATOM 163 N VAL A 12 3.990 -1.408 2.402 1.00 0.00 N ATOM 164 CA VAL A 12 3.787 -0.059 2.853 1.00 0.00 C ATOM 165 C VAL A 12 2.615 -0.025 3.795 1.00 0.00 C ATOM 166 O VAL A 12 1.992 -1.053 4.046 1.00 0.00 O ATOM 167 CB VAL A 12 3.466 0.870 1.650 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.632 0.915 0.680 1.00 0.00 C ATOM 169 CG2 VAL A 12 2.198 0.391 0.930 1.00 0.00 C ATOM 0 H VAL A 12 3.168 -1.817 1.958 1.00 0.00 H new ATOM 0 HA VAL A 12 4.695 0.283 3.350 1.00 0.00 H new ATOM 0 HB VAL A 12 3.296 1.877 2.032 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.386 1.571 -0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.516 1.295 1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.833 -0.089 0.305 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.985 1.051 0.089 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.349 -0.625 0.564 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.358 0.406 1.624 1.00 0.00 H new ATOM 179 N LYS A 13 2.301 1.125 4.306 1.00 0.00 N ATOM 180 CA LYS A 13 1.126 1.258 5.098 1.00 0.00 C ATOM 181 C LYS A 13 0.100 2.028 4.369 1.00 0.00 C ATOM 182 O LYS A 13 0.412 2.933 3.612 1.00 0.00 O ATOM 183 CB LYS A 13 1.371 1.811 6.493 1.00 0.00 C ATOM 184 CG LYS A 13 1.909 0.763 7.438 1.00 0.00 C ATOM 185 CD LYS A 13 2.065 1.280 8.844 1.00 0.00 C ATOM 186 CE LYS A 13 3.096 2.364 8.911 1.00 0.00 C ATOM 187 NZ LYS A 13 3.285 2.844 10.288 1.00 0.00 N ATOM 0 H LYS A 13 2.843 1.981 4.187 1.00 0.00 H new ATOM 0 HA LYS A 13 0.754 0.247 5.268 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.076 2.640 6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.439 2.212 6.891 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.238 -0.096 7.443 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.875 0.412 7.074 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.109 1.661 9.202 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.350 0.462 9.506 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.043 1.991 8.521 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.794 3.195 8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.005 3.594 10.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.386 3.222 10.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.597 2.056 10.891 1.00 0.00 H new ATOM 201 N VAL A 14 -1.098 1.643 4.562 1.00 0.00 N ATOM 202 CA VAL A 14 -2.206 2.235 3.912 1.00 0.00 C ATOM 203 C VAL A 14 -3.152 2.767 4.945 1.00 0.00 C ATOM 204 O VAL A 14 -3.536 2.046 5.860 1.00 0.00 O ATOM 205 CB VAL A 14 -2.948 1.189 3.056 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.195 1.783 2.443 1.00 0.00 C ATOM 207 CG2 VAL A 14 -2.039 0.640 1.972 1.00 0.00 C ATOM 0 H VAL A 14 -1.348 0.884 5.196 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.849 3.039 3.268 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.243 0.368 3.709 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.702 1.027 1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.862 2.125 3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.922 2.626 1.808 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.582 -0.096 1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.710 1.454 1.326 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.170 0.167 2.430 1.00 0.00 H new ATOM 217 N LYS A 15 -3.522 3.990 4.794 1.00 0.00 N ATOM 218 CA LYS A 15 -4.462 4.618 5.659 1.00 0.00 C ATOM 219 C LYS A 15 -5.747 4.765 4.861 1.00 0.00 C ATOM 220 O LYS A 15 -5.857 5.617 3.973 1.00 0.00 O ATOM 221 CB LYS A 15 -3.903 5.976 6.057 1.00 0.00 C ATOM 222 CG LYS A 15 -4.746 6.761 7.028 1.00 0.00 C ATOM 223 CD LYS A 15 -4.099 8.104 7.358 1.00 0.00 C ATOM 224 CE LYS A 15 -2.757 7.924 8.047 1.00 0.00 C ATOM 225 NZ LYS A 15 -2.128 9.205 8.378 1.00 0.00 N ATOM 0 H LYS A 15 -3.173 4.596 4.051 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.652 4.046 6.567 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.916 5.830 6.495 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.767 6.573 5.155 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.736 6.926 6.604 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.883 6.185 7.943 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.964 8.678 6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.764 8.681 8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.894 7.342 8.959 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.092 7.351 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.215 9.033 8.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.973 9.751 7.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.749 9.742 9.017 1.00 0.00 H new ATOM 239 N TYR A 16 -6.700 3.926 5.150 1.00 0.00 N ATOM 240 CA TYR A 16 -7.893 3.834 4.347 1.00 0.00 C ATOM 241 C TYR A 16 -9.106 3.683 5.242 1.00 0.00 C ATOM 242 O TYR A 16 -9.248 2.687 5.966 1.00 0.00 O ATOM 243 CB TYR A 16 -7.742 2.615 3.434 1.00 0.00 C ATOM 244 CG TYR A 16 -8.743 2.459 2.311 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.538 3.091 1.093 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.852 1.634 2.441 1.00 0.00 C ATOM 247 CE1 TYR A 16 -9.404 2.906 0.037 1.00 0.00 C ATOM 248 CE2 TYR A 16 -10.731 1.454 1.389 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.498 2.091 0.186 1.00 0.00 C ATOM 250 OH TYR A 16 -11.355 1.896 -0.890 1.00 0.00 O ATOM 0 H TYR A 16 -6.676 3.287 5.945 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.029 4.736 3.750 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.745 2.644 2.995 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.790 1.721 4.055 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.684 3.740 0.970 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.031 1.126 3.377 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.222 3.401 -0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.596 0.818 1.508 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.080 1.292 -0.625 1.00 0.00 H new ATOM 351 N LYS A 23 -8.642 3.072 9.043 1.00 0.00 N ATOM 352 CA LYS A 23 -7.782 1.933 9.347 1.00 0.00 C ATOM 353 C LYS A 23 -6.434 2.095 8.671 1.00 0.00 C ATOM 354 O LYS A 23 -6.372 2.492 7.505 1.00 0.00 O ATOM 355 CB LYS A 23 -8.378 0.606 8.862 1.00 0.00 C ATOM 356 CG LYS A 23 -9.629 0.102 9.545 1.00 0.00 C ATOM 357 CD LYS A 23 -9.990 -1.244 8.950 1.00 0.00 C ATOM 358 CE LYS A 23 -11.269 -1.823 9.481 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.206 -2.174 10.915 1.00 0.00 N ATOM 0 HA LYS A 23 -7.682 1.908 10.432 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.594 0.705 7.798 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.610 -0.162 8.961 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.464 0.010 10.619 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.447 0.809 9.408 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.071 -1.141 7.868 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.178 -1.945 9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.075 -1.106 9.326 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.521 -2.715 8.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.120 -2.568 11.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.458 -2.880 11.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.995 -1.321 11.472 1.00 0.00 H new ATOM 373 N ILE A 24 -5.367 1.831 9.395 1.00 0.00 N ATOM 374 CA ILE A 24 -4.042 1.808 8.818 1.00 0.00 C ATOM 375 C ILE A 24 -3.562 0.357 8.764 1.00 0.00 C ATOM 376 O ILE A 24 -3.354 -0.281 9.809 1.00 0.00 O ATOM 377 CB ILE A 24 -3.050 2.632 9.661 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.575 4.055 9.846 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.670 2.658 8.993 1.00 0.00 C ATOM 380 CD1 ILE A 24 -2.811 4.836 10.873 1.00 0.00 C ATOM 0 H ILE A 24 -5.394 1.628 10.394 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.087 2.244 7.820 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.951 2.162 10.640 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.529 4.580 8.892 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.625 4.013 10.137 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.982 3.244 9.602 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.293 1.640 8.898 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.753 3.108 8.004 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.233 5.837 10.957 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.878 4.332 11.837 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.766 4.907 10.573 1.00 0.00 H new ATOM 392 N TYR A 25 -3.424 -0.167 7.576 1.00 0.00 N ATOM 393 CA TYR A 25 -2.991 -1.547 7.385 1.00 0.00 C ATOM 394 C TYR A 25 -1.605 -1.526 6.768 1.00 0.00 C ATOM 395 O TYR A 25 -1.164 -0.481 6.297 1.00 0.00 O ATOM 396 CB TYR A 25 -3.873 -2.318 6.385 1.00 0.00 C ATOM 397 CG TYR A 25 -5.307 -1.874 6.183 1.00 0.00 C ATOM 398 CD1 TYR A 25 -6.344 -2.312 6.999 1.00 0.00 C ATOM 399 CD2 TYR A 25 -5.628 -1.067 5.103 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.645 -1.937 6.738 1.00 0.00 C ATOM 401 CE2 TYR A 25 -6.921 -0.710 4.833 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.926 -1.141 5.650 1.00 0.00 C ATOM 403 OH TYR A 25 -9.229 -0.798 5.359 1.00 0.00 O ATOM 0 H TYR A 25 -3.605 0.339 6.709 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.037 -2.031 8.360 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.378 -2.285 5.415 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.892 -3.362 6.698 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.129 -2.950 7.843 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.838 -0.711 4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.443 -2.267 7.386 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.145 -0.090 3.978 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.245 0.068 4.901 1.00 0.00 H new ATOM 413 N GLU A 26 -0.936 -2.656 6.761 1.00 0.00 N ATOM 414 CA GLU A 26 0.303 -2.796 6.020 1.00 0.00 C ATOM 415 C GLU A 26 -0.014 -3.662 4.812 1.00 0.00 C ATOM 416 O GLU A 26 -0.487 -4.801 4.950 1.00 0.00 O ATOM 417 CB GLU A 26 1.433 -3.448 6.847 1.00 0.00 C ATOM 418 CG GLU A 26 1.965 -2.613 8.011 1.00 0.00 C ATOM 419 CD GLU A 26 3.086 -3.300 8.755 1.00 0.00 C ATOM 420 OE1 GLU A 26 2.811 -4.150 9.612 1.00 0.00 O ATOM 421 OE2 GLU A 26 4.272 -2.960 8.536 1.00 0.00 O ATOM 0 H GLU A 26 -1.228 -3.496 7.261 1.00 0.00 H new ATOM 0 HA GLU A 26 0.669 -1.807 5.742 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.070 -4.397 7.240 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.263 -3.677 6.178 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.319 -1.654 7.633 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.150 -2.402 8.704 1.00 0.00 H new ATOM 428 N ALA A 27 0.192 -3.120 3.651 1.00 0.00 N ATOM 429 CA ALA A 27 -0.142 -3.791 2.423 1.00 0.00 C ATOM 430 C ALA A 27 1.071 -3.831 1.523 1.00 0.00 C ATOM 431 O ALA A 27 2.092 -3.277 1.858 1.00 0.00 O ATOM 432 CB ALA A 27 -1.330 -3.101 1.741 1.00 0.00 C ATOM 0 H ALA A 27 0.599 -2.194 3.523 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.442 -4.817 2.638 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.569 -3.621 0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.195 -3.125 2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.071 -2.066 1.520 1.00 0.00 H new ATOM 438 N SER A 28 0.959 -4.446 0.386 1.00 0.00 N ATOM 439 CA SER A 28 2.086 -4.580 -0.499 1.00 0.00 C ATOM 440 C SER A 28 1.714 -4.127 -1.888 1.00 0.00 C ATOM 441 O SER A 28 0.672 -4.548 -2.428 1.00 0.00 O ATOM 442 CB SER A 28 2.634 -6.013 -0.471 1.00 0.00 C ATOM 443 OG SER A 28 1.586 -6.976 -0.619 1.00 0.00 O ATOM 0 H SER A 28 0.095 -4.867 0.043 1.00 0.00 H new ATOM 0 HA SER A 28 2.892 -3.933 -0.154 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.363 -6.141 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.158 -6.185 0.469 1.00 0.00 H new ATOM 0 HG SER A 28 0.764 -6.630 -0.213 1.00 0.00 H new ATOM 449 N ILE A 29 2.518 -3.242 -2.430 1.00 0.00 N ATOM 450 CA ILE A 29 2.253 -2.628 -3.723 1.00 0.00 C ATOM 451 C ILE A 29 2.318 -3.680 -4.814 1.00 0.00 C ATOM 452 O ILE A 29 3.260 -4.475 -4.856 1.00 0.00 O ATOM 453 CB ILE A 29 3.277 -1.501 -4.035 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.316 -0.445 -2.905 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.949 -0.838 -5.371 1.00 0.00 C ATOM 456 CD1 ILE A 29 2.034 0.363 -2.743 1.00 0.00 C ATOM 0 H ILE A 29 3.380 -2.922 -1.989 1.00 0.00 H new ATOM 0 HA ILE A 29 1.256 -2.188 -3.687 1.00 0.00 H new ATOM 0 HB ILE A 29 4.265 -1.957 -4.101 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.533 -0.949 -1.963 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.140 0.242 -3.097 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.675 -0.051 -5.575 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.988 -1.583 -6.166 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.949 -0.406 -5.327 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.154 1.077 -1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.823 0.900 -3.668 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.206 -0.309 -2.517 1.00 0.00 H new ATOM 468 N LYS A 30 1.306 -3.720 -5.654 1.00 0.00 N ATOM 469 CA LYS A 30 1.274 -4.674 -6.720 1.00 0.00 C ATOM 470 C LYS A 30 1.272 -3.937 -8.077 1.00 0.00 C ATOM 471 O LYS A 30 1.973 -4.329 -8.999 1.00 0.00 O ATOM 472 CB LYS A 30 0.050 -5.603 -6.533 1.00 0.00 C ATOM 473 CG LYS A 30 0.156 -6.990 -7.196 1.00 0.00 C ATOM 474 CD LYS A 30 -0.056 -6.973 -8.699 1.00 0.00 C ATOM 475 CE LYS A 30 -1.496 -6.621 -9.053 1.00 0.00 C ATOM 476 NZ LYS A 30 -2.470 -7.569 -8.447 1.00 0.00 N ATOM 0 H LYS A 30 0.498 -3.099 -5.612 1.00 0.00 H new ATOM 0 HA LYS A 30 2.164 -5.303 -6.705 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.117 -5.743 -5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.831 -5.097 -6.930 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.139 -7.409 -6.983 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.579 -7.655 -6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.620 -6.250 -9.155 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.194 -7.949 -9.114 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.716 -5.609 -8.712 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.614 -6.625 -10.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.392 -7.468 -8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.126 -8.543 -8.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.574 -7.359 -7.434 1.00 0.00 H new ATOM 490 N SER A 31 0.490 -2.868 -8.194 1.00 0.00 N ATOM 491 CA SER A 31 0.437 -2.063 -9.429 1.00 0.00 C ATOM 492 C SER A 31 -0.091 -0.651 -9.114 1.00 0.00 C ATOM 493 O SER A 31 -0.556 -0.408 -7.997 1.00 0.00 O ATOM 494 CB SER A 31 -0.470 -2.743 -10.477 1.00 0.00 C ATOM 495 OG SER A 31 0.002 -4.048 -10.815 1.00 0.00 O ATOM 0 H SER A 31 -0.121 -2.531 -7.450 1.00 0.00 H new ATOM 0 HA SER A 31 1.444 -1.985 -9.838 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.486 -2.812 -10.089 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.513 -2.127 -11.375 1.00 0.00 H new ATOM 0 HG SER A 31 0.916 -4.162 -10.480 1.00 0.00 H new ATOM 501 N THR A 32 -0.012 0.262 -10.079 1.00 0.00 N ATOM 502 CA THR A 32 -0.511 1.621 -9.912 1.00 0.00 C ATOM 503 C THR A 32 -1.248 2.026 -11.173 1.00 0.00 C ATOM 504 O THR A 32 -0.801 1.692 -12.269 1.00 0.00 O ATOM 505 CB THR A 32 0.648 2.616 -9.760 1.00 0.00 C ATOM 506 OG1 THR A 32 1.825 1.927 -9.337 1.00 0.00 O ATOM 507 CG2 THR A 32 0.311 3.638 -8.720 1.00 0.00 C ATOM 0 H THR A 32 0.398 0.080 -10.995 1.00 0.00 H new ATOM 0 HA THR A 32 -1.148 1.639 -9.028 1.00 0.00 H new ATOM 0 HB THR A 32 0.816 3.099 -10.723 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.562 2.566 -9.243 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.139 4.340 -8.618 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.588 4.177 -9.018 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.137 3.142 -7.765 1.00 0.00 H new ATOM 515 N GLU A 33 -2.347 2.725 -11.030 1.00 0.00 N ATOM 516 CA GLU A 33 -3.093 3.264 -12.163 1.00 0.00 C ATOM 517 C GLU A 33 -3.702 4.585 -11.802 1.00 0.00 C ATOM 518 O GLU A 33 -3.917 4.876 -10.636 1.00 0.00 O ATOM 519 CB GLU A 33 -4.168 2.312 -12.716 1.00 0.00 C ATOM 520 CG GLU A 33 -3.598 1.135 -13.480 1.00 0.00 C ATOM 521 CD GLU A 33 -4.646 0.292 -14.156 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.142 0.698 -15.227 1.00 0.00 O ATOM 523 OE2 GLU A 33 -4.978 -0.796 -13.647 1.00 0.00 O ATOM 0 H GLU A 33 -2.760 2.943 -10.123 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.368 3.394 -12.966 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.772 1.940 -11.889 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.835 2.872 -13.372 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.900 1.504 -14.231 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.027 0.509 -12.794 1.00 0.00 H new ATOM 530 N ILE A 34 -3.954 5.386 -12.780 1.00 0.00 N ATOM 531 CA ILE A 34 -4.529 6.692 -12.551 1.00 0.00 C ATOM 532 C ILE A 34 -5.944 6.654 -13.042 1.00 0.00 C ATOM 533 O ILE A 34 -6.193 6.311 -14.199 1.00 0.00 O ATOM 534 CB ILE A 34 -3.746 7.857 -13.267 1.00 0.00 C ATOM 535 CG1 ILE A 34 -2.327 8.074 -12.694 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.522 9.173 -13.182 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.347 6.937 -12.869 1.00 0.00 C ATOM 0 H ILE A 34 -3.773 5.168 -13.760 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.473 6.907 -11.484 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.644 7.548 -14.307 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.904 8.964 -13.160 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.418 8.285 -11.628 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.959 9.960 -13.684 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.492 9.055 -13.666 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.668 9.442 -12.136 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.389 7.211 -12.426 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.733 6.045 -12.376 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.211 6.734 -13.931 1.00 0.00 H new ATOM 549 N ASP A 35 -6.860 6.993 -12.192 1.00 0.00 N ATOM 550 CA ASP A 35 -8.255 6.919 -12.544 1.00 0.00 C ATOM 551 C ASP A 35 -8.906 8.268 -12.293 1.00 0.00 C ATOM 552 O ASP A 35 -9.133 8.668 -11.144 1.00 0.00 O ATOM 553 CB ASP A 35 -8.945 5.803 -11.750 1.00 0.00 C ATOM 554 CG ASP A 35 -10.314 5.440 -12.283 1.00 0.00 C ATOM 555 OD1 ASP A 35 -11.301 6.122 -11.954 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.429 4.431 -13.026 1.00 0.00 O ATOM 0 H ASP A 35 -6.674 7.325 -11.246 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.357 6.677 -13.602 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.312 4.915 -11.761 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.040 6.114 -10.709 1.00 0.00 H new ATOM 561 N ASP A 36 -9.144 8.973 -13.386 1.00 0.00 N ATOM 562 CA ASP A 36 -9.711 10.329 -13.420 1.00 0.00 C ATOM 563 C ASP A 36 -8.964 11.312 -12.514 1.00 0.00 C ATOM 564 O ASP A 36 -9.448 11.733 -11.461 1.00 0.00 O ATOM 565 CB ASP A 36 -11.240 10.372 -13.215 1.00 0.00 C ATOM 566 CG ASP A 36 -11.832 11.766 -13.436 1.00 0.00 C ATOM 567 OD1 ASP A 36 -11.801 12.272 -14.577 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.349 12.380 -12.476 1.00 0.00 O ATOM 0 H ASP A 36 -8.942 8.610 -14.317 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.551 10.674 -14.441 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.713 9.669 -13.901 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -11.475 10.039 -12.204 1.00 0.00 H new ATOM 573 N GLY A 37 -7.716 11.543 -12.864 1.00 0.00 N ATOM 574 CA GLY A 37 -6.896 12.542 -12.191 1.00 0.00 C ATOM 575 C GLY A 37 -6.180 12.064 -10.927 1.00 0.00 C ATOM 576 O GLY A 37 -5.109 12.575 -10.593 1.00 0.00 O ATOM 0 H GLY A 37 -7.239 11.049 -13.618 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.148 12.907 -12.895 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.529 13.390 -11.930 1.00 0.00 H new ATOM 580 N GLU A 38 -6.710 11.071 -10.248 1.00 0.00 N ATOM 581 CA GLU A 38 -6.108 10.634 -8.994 1.00 0.00 C ATOM 582 C GLU A 38 -5.423 9.290 -9.153 1.00 0.00 C ATOM 583 O GLU A 38 -5.834 8.468 -9.991 1.00 0.00 O ATOM 584 CB GLU A 38 -7.139 10.658 -7.847 1.00 0.00 C ATOM 585 CG GLU A 38 -8.360 9.775 -8.050 1.00 0.00 C ATOM 586 CD GLU A 38 -9.501 10.146 -7.121 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.432 9.885 -5.917 1.00 0.00 O ATOM 588 OE2 GLU A 38 -10.495 10.717 -7.603 1.00 0.00 O ATOM 0 H GLU A 38 -7.542 10.554 -10.531 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.326 11.342 -8.719 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.641 10.354 -6.927 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.474 11.685 -7.704 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.696 9.855 -9.084 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.084 8.734 -7.885 1.00 0.00 H new ATOM 595 N VAL A 39 -4.372 9.072 -8.380 1.00 0.00 N ATOM 596 CA VAL A 39 -3.576 7.873 -8.543 1.00 0.00 C ATOM 597 C VAL A 39 -3.972 6.845 -7.540 1.00 0.00 C ATOM 598 O VAL A 39 -3.986 7.094 -6.327 1.00 0.00 O ATOM 599 CB VAL A 39 -2.045 8.120 -8.449 1.00 0.00 C ATOM 600 CG1 VAL A 39 -1.238 6.911 -8.970 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.636 9.418 -9.140 1.00 0.00 C ATOM 0 H VAL A 39 -4.055 9.702 -7.643 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.779 7.519 -9.554 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.803 8.234 -7.392 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.172 7.122 -8.888 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.480 6.029 -8.377 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.492 6.727 -10.014 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.558 9.553 -9.051 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.910 9.371 -10.194 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.147 10.258 -8.669 1.00 0.00 H new ATOM 611 N LEU A 40 -4.291 5.706 -8.049 1.00 0.00 N ATOM 612 CA LEU A 40 -4.703 4.613 -7.269 1.00 0.00 C ATOM 613 C LEU A 40 -3.649 3.552 -7.349 1.00 0.00 C ATOM 614 O LEU A 40 -3.068 3.297 -8.409 1.00 0.00 O ATOM 615 CB LEU A 40 -6.022 4.047 -7.791 1.00 0.00 C ATOM 616 CG LEU A 40 -7.187 5.021 -7.915 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.425 4.298 -8.402 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.449 5.704 -6.592 1.00 0.00 C ATOM 0 H LEU A 40 -4.269 5.513 -9.050 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.848 4.939 -6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.839 3.610 -8.773 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.327 3.234 -7.132 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.926 5.787 -8.646 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.250 5.005 -8.486 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.227 3.854 -9.377 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.691 3.514 -7.693 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.284 6.396 -6.699 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.692 4.955 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.560 6.254 -6.284 1.00 0.00 H new ATOM 630 N TYR A 41 -3.387 2.969 -6.266 1.00 0.00 N ATOM 631 CA TYR A 41 -2.491 1.885 -6.198 1.00 0.00 C ATOM 632 C TYR A 41 -3.281 0.666 -5.961 1.00 0.00 C ATOM 633 O TYR A 41 -4.331 0.712 -5.313 1.00 0.00 O ATOM 634 CB TYR A 41 -1.490 2.036 -5.061 1.00 0.00 C ATOM 635 CG TYR A 41 -0.363 3.009 -5.293 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.573 4.372 -5.303 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.935 2.547 -5.453 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.480 5.247 -5.465 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.989 3.418 -5.623 1.00 0.00 C ATOM 640 CZ TYR A 41 1.751 4.772 -5.624 1.00 0.00 C ATOM 641 OH TYR A 41 2.800 5.662 -5.775 1.00 0.00 O ATOM 0 H TYR A 41 -3.795 3.231 -5.369 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.931 1.841 -7.132 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.031 2.345 -4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.060 1.057 -4.851 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.574 4.759 -5.182 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.123 1.484 -5.444 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.299 6.312 -5.466 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.992 3.041 -5.754 1.00 0.00 H new ATOM 0 HH TYR A 41 3.639 5.165 -5.876 1.00 0.00 H new ATOM 651 N LEU A 42 -2.797 -0.396 -6.455 1.00 0.00 N ATOM 652 CA LEU A 42 -3.398 -1.641 -6.262 1.00 0.00 C ATOM 653 C LEU A 42 -2.493 -2.350 -5.300 1.00 0.00 C ATOM 654 O LEU A 42 -1.362 -2.744 -5.646 1.00 0.00 O ATOM 655 CB LEU A 42 -3.494 -2.374 -7.602 1.00 0.00 C ATOM 656 CG LEU A 42 -4.247 -3.696 -7.608 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.676 -3.496 -7.138 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.238 -4.295 -8.998 1.00 0.00 C ATOM 0 H LEU A 42 -1.948 -0.423 -7.020 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.414 -1.578 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.972 -1.708 -8.320 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.482 -2.558 -7.962 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.748 -4.381 -6.923 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.200 -4.452 -7.149 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.673 -3.095 -6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.183 -2.797 -7.803 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.780 -5.241 -8.990 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.719 -3.607 -9.694 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.209 -4.469 -9.313 1.00 0.00 H new ATOM 670 N VAL A 43 -2.936 -2.414 -4.088 1.00 0.00 N ATOM 671 CA VAL A 43 -2.154 -2.926 -3.019 1.00 0.00 C ATOM 672 C VAL A 43 -2.875 -4.142 -2.451 1.00 0.00 C ATOM 673 O VAL A 43 -4.107 -4.164 -2.356 1.00 0.00 O ATOM 674 CB VAL A 43 -1.954 -1.813 -1.931 1.00 0.00 C ATOM 675 CG1 VAL A 43 -3.120 -1.580 -0.996 1.00 0.00 C ATOM 676 CG2 VAL A 43 -0.616 -1.870 -1.262 1.00 0.00 C ATOM 0 H VAL A 43 -3.868 -2.106 -3.811 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.165 -3.226 -3.365 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.947 -0.889 -2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.867 -0.790 -0.289 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.996 -1.283 -1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.339 -2.498 -0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.545 -1.073 -0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.497 -2.835 -0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.169 -1.744 -2.007 1.00 0.00 H new ATOM 686 N HIS A 44 -2.142 -5.162 -2.148 1.00 0.00 N ATOM 687 CA HIS A 44 -2.737 -6.354 -1.576 1.00 0.00 C ATOM 688 C HIS A 44 -2.149 -6.621 -0.222 1.00 0.00 C ATOM 689 O HIS A 44 -0.970 -6.349 0.010 1.00 0.00 O ATOM 690 CB HIS A 44 -2.722 -7.595 -2.528 1.00 0.00 C ATOM 691 CG HIS A 44 -1.389 -8.059 -3.074 1.00 0.00 C ATOM 692 ND1 HIS A 44 -1.182 -9.334 -3.524 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.231 -7.404 -3.302 1.00 0.00 C ATOM 694 CE1 HIS A 44 0.027 -9.451 -3.999 1.00 0.00 C ATOM 695 NE2 HIS A 44 0.637 -8.289 -3.877 1.00 0.00 N ATOM 0 H HIS A 44 -1.132 -5.207 -2.281 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.801 -6.158 -1.444 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.172 -8.431 -1.993 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.370 -7.373 -3.376 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.027 -6.369 -3.072 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.456 -10.348 -4.421 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.595 -8.085 -4.163 1.00 0.00 H new ATOM 704 N TYR A 45 -2.958 -7.100 0.675 1.00 0.00 N ATOM 705 CA TYR A 45 -2.562 -7.246 2.061 1.00 0.00 C ATOM 706 C TYR A 45 -1.933 -8.607 2.270 1.00 0.00 C ATOM 707 O TYR A 45 -2.633 -9.601 2.381 1.00 0.00 O ATOM 708 CB TYR A 45 -3.788 -7.068 2.972 1.00 0.00 C ATOM 709 CG TYR A 45 -4.604 -5.825 2.643 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.292 -4.596 3.191 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.684 -5.892 1.764 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.025 -3.471 2.875 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.422 -4.771 1.448 1.00 0.00 C ATOM 714 CZ TYR A 45 -6.089 -3.563 2.005 1.00 0.00 C ATOM 715 OH TYR A 45 -6.824 -2.432 1.691 1.00 0.00 O ATOM 0 H TYR A 45 -3.912 -7.403 0.476 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.828 -6.481 2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.427 -7.947 2.887 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.457 -7.014 4.009 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.462 -4.515 3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.948 -6.841 1.322 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.765 -2.517 3.310 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.257 -4.844 0.766 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.933 -1.880 2.493 1.00 0.00 H new ATOM 864 N GLU A 54 -6.691 -4.243 -3.553 1.00 0.00 N ATOM 865 CA GLU A 54 -7.654 -3.182 -3.448 1.00 0.00 C ATOM 866 C GLU A 54 -6.990 -1.882 -3.812 1.00 0.00 C ATOM 867 O GLU A 54 -5.756 -1.763 -3.751 1.00 0.00 O ATOM 868 CB GLU A 54 -8.263 -3.170 -2.034 1.00 0.00 C ATOM 869 CG GLU A 54 -9.491 -2.286 -1.866 1.00 0.00 C ATOM 870 CD GLU A 54 -10.287 -2.664 -0.647 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.644 -3.857 -0.520 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.580 -1.805 0.205 1.00 0.00 O ATOM 0 HA GLU A 54 -8.479 -3.336 -4.143 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.530 -4.191 -1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.499 -2.842 -1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.181 -1.244 -1.789 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.121 -2.367 -2.752 1.00 0.00 H new ATOM 879 N TRP A 55 -7.794 -0.935 -4.197 1.00 0.00 N ATOM 880 CA TRP A 55 -7.328 0.316 -4.700 1.00 0.00 C ATOM 881 C TRP A 55 -7.358 1.356 -3.621 1.00 0.00 C ATOM 882 O TRP A 55 -8.407 1.603 -2.995 1.00 0.00 O ATOM 883 CB TRP A 55 -8.196 0.752 -5.869 1.00 0.00 C ATOM 884 CG TRP A 55 -8.217 -0.237 -6.989 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.033 -1.327 -7.107 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.372 -0.241 -8.140 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.768 -1.986 -8.275 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.748 -1.341 -8.929 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.340 0.587 -8.585 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.126 -1.634 -10.136 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.723 0.296 -9.778 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.115 -0.804 -10.543 1.00 0.00 C ATOM 0 H TRP A 55 -8.810 -1.016 -4.168 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.299 0.200 -5.040 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.215 0.913 -5.516 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.834 1.709 -6.245 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.778 -1.624 -6.384 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.250 -2.821 -8.607 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.032 1.442 -8.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.428 -2.483 -10.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.922 0.929 -10.130 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.610 -1.005 -11.476 1.00 0.00 H new ATOM 903 N VAL A 56 -6.221 1.929 -3.379 1.00 0.00 N ATOM 904 CA VAL A 56 -6.061 2.957 -2.388 1.00 0.00 C ATOM 905 C VAL A 56 -5.322 4.112 -3.038 1.00 0.00 C ATOM 906 O VAL A 56 -4.587 3.902 -3.999 1.00 0.00 O ATOM 907 CB VAL A 56 -5.273 2.436 -1.141 1.00 0.00 C ATOM 908 CG1 VAL A 56 -5.951 1.201 -0.556 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.812 2.134 -1.470 1.00 0.00 C ATOM 0 H VAL A 56 -5.359 1.694 -3.872 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.040 3.277 -2.031 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.283 3.233 -0.397 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.388 0.853 0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.967 1.453 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -5.983 0.413 -1.308 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.304 1.775 -0.575 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.764 1.369 -2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.324 3.042 -1.825 1.00 0.00 H new ATOM 919 N LYS A 57 -5.528 5.301 -2.570 1.00 0.00 N ATOM 920 CA LYS A 57 -4.874 6.446 -3.160 1.00 0.00 C ATOM 921 C LYS A 57 -3.464 6.623 -2.720 1.00 0.00 C ATOM 922 O LYS A 57 -3.087 6.242 -1.612 1.00 0.00 O ATOM 923 CB LYS A 57 -5.671 7.698 -2.957 1.00 0.00 C ATOM 924 CG LYS A 57 -6.864 7.706 -3.829 1.00 0.00 C ATOM 925 CD LYS A 57 -7.783 8.864 -3.560 1.00 0.00 C ATOM 926 CE LYS A 57 -7.143 10.205 -3.842 1.00 0.00 C ATOM 927 NZ LYS A 57 -8.159 11.266 -3.833 1.00 0.00 N ATOM 0 H LYS A 57 -6.141 5.514 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.827 6.240 -4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.977 7.775 -1.914 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.051 8.568 -3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.545 7.737 -4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.413 6.775 -3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.679 8.759 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.103 8.832 -2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.380 10.416 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.642 10.180 -4.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.706 12.182 -4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.872 11.070 -4.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.619 11.299 -2.901 1.00 0.00 H new ATOM 941 N ALA A 58 -2.706 7.247 -3.593 1.00 0.00 N ATOM 942 CA ALA A 58 -1.297 7.512 -3.414 1.00 0.00 C ATOM 943 C ALA A 58 -1.031 8.310 -2.157 1.00 0.00 C ATOM 944 O ALA A 58 -0.095 8.021 -1.407 1.00 0.00 O ATOM 945 CB ALA A 58 -0.776 8.256 -4.624 1.00 0.00 C ATOM 0 H ALA A 58 -3.068 7.597 -4.480 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.778 6.559 -3.308 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.287 8.460 -4.496 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.924 7.648 -5.517 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.315 9.197 -4.732 1.00 0.00 H new ATOM 951 N ASP A 59 -1.882 9.282 -1.912 1.00 0.00 N ATOM 952 CA ASP A 59 -1.763 10.150 -0.741 1.00 0.00 C ATOM 953 C ASP A 59 -2.263 9.473 0.523 1.00 0.00 C ATOM 954 O ASP A 59 -2.191 10.039 1.611 1.00 0.00 O ATOM 955 CB ASP A 59 -2.477 11.499 -0.941 1.00 0.00 C ATOM 956 CG ASP A 59 -3.959 11.377 -1.220 1.00 0.00 C ATOM 957 OD1 ASP A 59 -4.757 11.247 -0.281 1.00 0.00 O ATOM 958 OD2 ASP A 59 -4.350 11.431 -2.404 1.00 0.00 O ATOM 0 H ASP A 59 -2.677 9.500 -2.512 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.698 10.349 -0.621 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.335 12.109 -0.049 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.005 12.029 -1.768 1.00 0.00 H new ATOM 963 N ARG A 60 -2.764 8.269 0.397 1.00 0.00 N ATOM 964 CA ARG A 60 -3.228 7.541 1.553 1.00 0.00 C ATOM 965 C ARG A 60 -2.252 6.433 1.911 1.00 0.00 C ATOM 966 O ARG A 60 -2.535 5.588 2.763 1.00 0.00 O ATOM 967 CB ARG A 60 -4.631 6.981 1.325 1.00 0.00 C ATOM 968 CG ARG A 60 -5.651 8.051 0.969 1.00 0.00 C ATOM 969 CD ARG A 60 -7.074 7.538 1.057 1.00 0.00 C ATOM 970 NE ARG A 60 -7.459 7.261 2.461 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.626 7.614 3.043 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.605 8.149 2.328 1.00 0.00 N ATOM 973 NH2 ARG A 60 -8.801 7.419 4.353 1.00 0.00 N ATOM 0 H ARG A 60 -2.861 7.774 -0.490 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.282 8.235 2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.595 6.242 0.525 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.959 6.461 2.225 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.531 8.902 1.640 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.459 8.412 -0.041 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.755 8.273 0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.173 6.629 0.464 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.784 6.760 3.038 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.482 8.298 1.327 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.481 8.411 2.779 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -8.055 7.005 4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -9.681 7.685 4.795 1.00 0.00 H new ATOM 987 N ILE A 61 -1.101 6.454 1.280 1.00 0.00 N ATOM 988 CA ILE A 61 -0.095 5.467 1.503 1.00 0.00 C ATOM 989 C ILE A 61 1.081 6.070 2.267 1.00 0.00 C ATOM 990 O ILE A 61 1.492 7.218 2.014 1.00 0.00 O ATOM 991 CB ILE A 61 0.377 4.852 0.155 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.802 4.166 -0.534 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.512 3.866 0.360 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.453 3.494 -1.834 1.00 0.00 C ATOM 0 H ILE A 61 -0.844 7.165 0.595 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.522 4.667 2.108 1.00 0.00 H new ATOM 0 HB ILE A 61 0.752 5.658 -0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.222 3.423 0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.581 4.906 -0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.816 3.456 -0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.358 4.376 0.821 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.178 3.057 1.010 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.346 3.032 -2.256 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.062 4.234 -2.533 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.302 2.728 -1.656 1.00 0.00 H new ATOM 1006 N ILE A 62 1.591 5.307 3.196 1.00 0.00 N ATOM 1007 CA ILE A 62 2.716 5.680 4.000 1.00 0.00 C ATOM 1008 C ILE A 62 3.883 4.839 3.533 1.00 0.00 C ATOM 1009 O ILE A 62 3.910 3.611 3.752 1.00 0.00 O ATOM 1010 CB ILE A 62 2.520 5.384 5.537 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.282 6.060 6.163 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.762 5.776 6.332 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.056 5.469 5.783 1.00 0.00 C ATOM 0 H ILE A 62 1.222 4.382 3.418 1.00 0.00 H new ATOM 0 HA ILE A 62 2.864 6.754 3.889 1.00 0.00 H new ATOM 0 HB ILE A 62 2.354 4.308 5.595 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.380 6.020 7.248 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.286 7.113 5.881 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.600 5.562 7.388 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.619 5.206 5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.955 6.841 6.203 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.853 6.022 6.280 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.189 5.534 4.703 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.093 4.424 6.091 1.00 0.00 H new ATOM 1025 N TRP A 63 4.800 5.461 2.856 1.00 0.00 N ATOM 1026 CA TRP A 63 5.979 4.788 2.385 1.00 0.00 C ATOM 1027 C TRP A 63 7.013 4.779 3.492 1.00 0.00 C ATOM 1028 O TRP A 63 7.249 5.817 4.107 1.00 0.00 O ATOM 1029 CB TRP A 63 6.535 5.478 1.139 1.00 0.00 C ATOM 1030 CG TRP A 63 5.612 5.411 -0.041 1.00 0.00 C ATOM 1031 CD1 TRP A 63 4.620 6.289 -0.361 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.601 4.407 -1.061 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.998 5.886 -1.511 1.00 0.00 N ATOM 1034 CE2 TRP A 63 4.580 4.739 -1.960 1.00 0.00 C ATOM 1035 CE3 TRP A 63 6.361 3.261 -1.300 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 4.293 3.968 -3.078 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 6.076 2.493 -2.411 1.00 0.00 C ATOM 1038 CH2 TRP A 63 5.051 2.852 -3.290 1.00 0.00 C ATOM 0 H TRP A 63 4.755 6.451 2.613 1.00 0.00 H new ATOM 0 HA TRP A 63 5.726 3.764 2.112 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.739 6.523 1.372 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.487 5.019 0.873 1.00 0.00 H new ATOM 0 HD1 TRP A 63 4.363 7.171 0.208 1.00 0.00 H new ATOM 0 HE1 TRP A 63 3.220 6.369 -1.962 1.00 0.00 H new ATOM 0 HE3 TRP A 63 7.158 2.980 -0.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 3.498 4.241 -3.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 6.654 1.601 -2.604 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.854 2.235 -4.154 1.00 0.00 H new ATOM 1049 N PRO A 64 7.605 3.607 3.797 1.00 0.00 N ATOM 1050 CA PRO A 64 8.611 3.474 4.858 1.00 0.00 C ATOM 1051 C PRO A 64 9.779 4.413 4.671 1.00 0.00 C ATOM 1052 O PRO A 64 10.488 4.381 3.641 1.00 0.00 O ATOM 1053 CB PRO A 64 9.061 2.016 4.764 1.00 0.00 C ATOM 1054 CG PRO A 64 7.939 1.312 4.088 1.00 0.00 C ATOM 1055 CD PRO A 64 7.330 2.309 3.146 1.00 0.00 C ATOM 0 HA PRO A 64 8.200 3.733 5.834 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.986 1.924 4.194 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.252 1.597 5.752 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.297 0.435 3.549 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.205 0.962 4.814 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.781 2.253 2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.260 2.141 3.020 1.00 0.00 H new