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 -39:sc= 0.361 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= -0.0168 (180deg=-0.111) 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 71:sc= 0.909 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -172:sc=-0.00923 (180deg=-0.16) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0116 USER MOD Single : A 32 THR OG1 : rot -98:sc= 0.0119 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot -129:sc= 0.886 USER MOD Single : A 57 LYS NZ :NH3+ 159:sc= 1.24 (180deg=1.14) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.069 -2.347 -7.679 1.00 0.00 N ATOM 107 CA THR A 8 5.318 -3.414 -7.103 1.00 0.00 C ATOM 108 C THR A 8 6.176 -4.169 -6.086 1.00 0.00 C ATOM 109 O THR A 8 7.399 -4.212 -6.211 1.00 0.00 O ATOM 110 CB THR A 8 4.847 -4.348 -8.217 1.00 0.00 C ATOM 111 OG1 THR A 8 5.955 -4.613 -9.092 1.00 0.00 O ATOM 112 CG2 THR A 8 3.717 -3.711 -9.012 1.00 0.00 C ATOM 0 HA THR A 8 4.448 -3.016 -6.580 1.00 0.00 H new ATOM 0 HB THR A 8 4.478 -5.274 -7.776 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.480 -3.794 -9.213 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.397 -4.393 -9.800 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.877 -3.503 -8.349 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.066 -2.780 -9.458 1.00 0.00 H new ATOM 120 N GLY A 9 5.554 -4.711 -5.068 1.00 0.00 N ATOM 121 CA GLY A 9 6.296 -5.445 -4.066 1.00 0.00 C ATOM 122 C GLY A 9 6.774 -4.564 -2.936 1.00 0.00 C ATOM 123 O GLY A 9 7.325 -5.056 -1.943 1.00 0.00 O ATOM 0 H GLY A 9 4.548 -4.661 -4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.667 -6.238 -3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.154 -5.926 -4.535 1.00 0.00 H new ATOM 127 N THR A 10 6.589 -3.271 -3.081 1.00 0.00 N ATOM 128 CA THR A 10 6.957 -2.347 -2.044 1.00 0.00 C ATOM 129 C THR A 10 5.952 -2.470 -0.913 1.00 0.00 C ATOM 130 O THR A 10 4.744 -2.313 -1.133 1.00 0.00 O ATOM 131 CB THR A 10 6.944 -0.900 -2.552 1.00 0.00 C ATOM 132 OG1 THR A 10 7.694 -0.803 -3.773 1.00 0.00 O ATOM 133 CG2 THR A 10 7.557 0.040 -1.517 1.00 0.00 C ATOM 0 H THR A 10 6.184 -2.839 -3.912 1.00 0.00 H new ATOM 0 HA THR A 10 7.966 -2.586 -1.709 1.00 0.00 H new ATOM 0 HB THR A 10 5.908 -0.611 -2.729 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.680 0.123 -4.093 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.538 1.061 -1.897 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.983 -0.014 -0.592 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.588 -0.256 -1.322 1.00 0.00 H new ATOM 141 N LYS A 11 6.431 -2.788 0.253 1.00 0.00 N ATOM 142 CA LYS A 11 5.577 -2.907 1.402 1.00 0.00 C ATOM 143 C LYS A 11 5.422 -1.552 2.078 1.00 0.00 C ATOM 144 O LYS A 11 6.372 -0.977 2.619 1.00 0.00 O ATOM 145 CB LYS A 11 6.049 -4.009 2.374 1.00 0.00 C ATOM 146 CG LYS A 11 7.455 -3.833 2.919 1.00 0.00 C ATOM 147 CD LYS A 11 7.828 -4.971 3.848 1.00 0.00 C ATOM 148 CE LYS A 11 9.215 -4.774 4.427 1.00 0.00 C ATOM 149 NZ LYS A 11 10.279 -4.788 3.388 1.00 0.00 N ATOM 0 H LYS A 11 7.417 -2.972 0.436 1.00 0.00 H new ATOM 0 HA LYS A 11 4.591 -3.227 1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.354 -4.053 3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.993 -4.970 1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.165 -3.786 2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.525 -2.886 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.100 -5.038 4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.789 -5.915 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.249 -3.825 4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.415 -5.559 5.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.212 -4.820 3.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.162 -5.625 2.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.208 -3.928 2.807 1.00 0.00 H new ATOM 163 N VAL A 12 4.245 -1.043 1.996 1.00 0.00 N ATOM 164 CA VAL A 12 3.913 0.250 2.514 1.00 0.00 C ATOM 165 C VAL A 12 2.845 0.106 3.569 1.00 0.00 C ATOM 166 O VAL A 12 2.343 -0.994 3.808 1.00 0.00 O ATOM 167 CB VAL A 12 3.371 1.171 1.392 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.425 1.399 0.329 1.00 0.00 C ATOM 169 CG2 VAL A 12 2.110 0.574 0.763 1.00 0.00 C ATOM 0 H VAL A 12 3.459 -1.522 1.556 1.00 0.00 H new ATOM 0 HA VAL A 12 4.816 0.692 2.936 1.00 0.00 H new ATOM 0 HB VAL A 12 3.115 2.131 1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.023 2.048 -0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.299 1.870 0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.713 0.443 -0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.746 1.237 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.343 -0.401 0.336 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.341 0.461 1.527 1.00 0.00 H new ATOM 179 N LYS A 13 2.496 1.187 4.180 1.00 0.00 N ATOM 180 CA LYS A 13 1.434 1.186 5.109 1.00 0.00 C ATOM 181 C LYS A 13 0.309 1.983 4.502 1.00 0.00 C ATOM 182 O LYS A 13 0.545 2.977 3.839 1.00 0.00 O ATOM 183 CB LYS A 13 1.899 1.682 6.487 1.00 0.00 C ATOM 184 CG LYS A 13 0.821 1.710 7.548 1.00 0.00 C ATOM 185 CD LYS A 13 1.399 1.661 8.963 1.00 0.00 C ATOM 186 CE LYS A 13 2.462 2.710 9.211 1.00 0.00 C ATOM 187 NZ LYS A 13 2.952 2.661 10.608 1.00 0.00 N ATOM 0 H LYS A 13 2.944 2.094 4.045 1.00 0.00 H new ATOM 0 HA LYS A 13 1.069 0.178 5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.712 1.043 6.832 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.307 2.687 6.377 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.224 2.615 7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.149 0.864 7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.592 1.794 9.683 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.824 0.673 9.141 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.295 2.555 8.526 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.056 3.699 9.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.679 3.391 10.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.160 2.833 11.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.361 1.724 10.800 1.00 0.00 H new ATOM 201 N VAL A 14 -0.870 1.515 4.666 1.00 0.00 N ATOM 202 CA VAL A 14 -2.025 2.062 4.012 1.00 0.00 C ATOM 203 C VAL A 14 -3.039 2.579 5.022 1.00 0.00 C ATOM 204 O VAL A 14 -3.377 1.901 5.983 1.00 0.00 O ATOM 205 CB VAL A 14 -2.674 0.987 3.088 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.972 1.479 2.486 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.705 0.583 1.977 1.00 0.00 C ATOM 0 H VAL A 14 -1.078 0.721 5.272 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.703 2.907 3.403 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.897 0.117 3.705 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.395 0.703 1.848 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.676 1.717 3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.782 2.373 1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.173 -0.168 1.341 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.452 1.458 1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.798 0.170 2.418 1.00 0.00 H new ATOM 217 N LYS A 15 -3.503 3.762 4.780 1.00 0.00 N ATOM 218 CA LYS A 15 -4.467 4.448 5.593 1.00 0.00 C ATOM 219 C LYS A 15 -5.778 4.476 4.830 1.00 0.00 C ATOM 220 O LYS A 15 -5.930 5.205 3.849 1.00 0.00 O ATOM 221 CB LYS A 15 -3.941 5.863 5.830 1.00 0.00 C ATOM 222 CG LYS A 15 -4.853 6.842 6.541 1.00 0.00 C ATOM 223 CD LYS A 15 -4.202 8.214 6.493 1.00 0.00 C ATOM 224 CE LYS A 15 -5.076 9.318 7.049 1.00 0.00 C ATOM 225 NZ LYS A 15 -4.470 10.644 6.790 1.00 0.00 N ATOM 0 H LYS A 15 -3.208 4.307 3.970 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.626 3.958 6.553 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.018 5.786 6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.679 6.290 4.862 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.831 6.868 6.061 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.013 6.532 7.574 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.268 8.184 7.054 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.946 8.450 5.460 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.065 9.269 6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.211 9.177 8.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.084 11.388 7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.536 10.693 7.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.364 10.783 5.765 1.00 0.00 H new ATOM 239 N TYR A 16 -6.687 3.659 5.239 1.00 0.00 N ATOM 240 CA TYR A 16 -7.945 3.539 4.574 1.00 0.00 C ATOM 241 C TYR A 16 -9.039 3.929 5.524 1.00 0.00 C ATOM 242 O TYR A 16 -9.243 3.271 6.545 1.00 0.00 O ATOM 243 CB TYR A 16 -8.122 2.099 4.115 1.00 0.00 C ATOM 244 CG TYR A 16 -9.335 1.822 3.261 1.00 0.00 C ATOM 245 CD1 TYR A 16 -9.256 1.924 1.889 1.00 0.00 C ATOM 246 CD2 TYR A 16 -10.549 1.443 3.822 1.00 0.00 C ATOM 247 CE1 TYR A 16 -10.340 1.664 1.086 1.00 0.00 C ATOM 248 CE2 TYR A 16 -11.642 1.182 3.028 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.530 1.294 1.661 1.00 0.00 C ATOM 250 OH TYR A 16 -12.614 1.039 0.868 1.00 0.00 O ATOM 0 H TYR A 16 -6.580 3.050 6.050 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.984 4.196 3.705 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.234 1.805 3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.170 1.460 4.997 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.320 2.215 1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.635 1.352 4.895 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.257 1.750 0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.581 0.891 3.475 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.378 0.788 1.429 1.00 0.00 H new ATOM 351 N LYS A 23 -9.059 1.964 9.048 1.00 0.00 N ATOM 352 CA LYS A 23 -8.034 1.156 9.623 1.00 0.00 C ATOM 353 C LYS A 23 -6.750 1.357 8.839 1.00 0.00 C ATOM 354 O LYS A 23 -6.791 1.712 7.645 1.00 0.00 O ATOM 355 CB LYS A 23 -8.463 -0.298 9.602 1.00 0.00 C ATOM 356 CG LYS A 23 -8.526 -0.917 8.240 1.00 0.00 C ATOM 357 CD LYS A 23 -9.225 -2.225 8.325 1.00 0.00 C ATOM 358 CE LYS A 23 -10.724 -2.059 8.155 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.441 -3.346 8.221 1.00 0.00 N ATOM 0 HA LYS A 23 -7.861 1.445 10.660 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.771 -0.875 10.216 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.445 -0.379 10.068 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.052 -0.255 7.552 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.520 -1.055 7.844 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.841 -2.896 7.556 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.015 -2.691 9.288 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.104 -1.394 8.931 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.928 -1.581 7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.461 -3.182 8.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.099 -3.973 7.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.270 -3.792 9.145 1.00 0.00 H new ATOM 373 N ILE A 24 -5.638 1.193 9.493 1.00 0.00 N ATOM 374 CA ILE A 24 -4.359 1.350 8.857 1.00 0.00 C ATOM 375 C ILE A 24 -3.694 -0.028 8.704 1.00 0.00 C ATOM 376 O ILE A 24 -3.345 -0.679 9.700 1.00 0.00 O ATOM 377 CB ILE A 24 -3.482 2.304 9.701 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.197 3.650 9.866 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.134 2.515 9.045 1.00 0.00 C ATOM 380 CD1 ILE A 24 -3.601 4.521 10.940 1.00 0.00 C ATOM 0 H ILE A 24 -5.590 0.947 10.482 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.481 1.784 7.865 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.321 1.854 10.681 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.168 4.186 8.917 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.247 3.469 10.098 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.534 3.189 9.656 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.621 1.558 8.951 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.275 2.950 8.056 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.157 5.456 11.000 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.654 4.005 11.898 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.559 4.733 10.700 1.00 0.00 H new ATOM 392 N TYR A 25 -3.522 -0.459 7.477 1.00 0.00 N ATOM 393 CA TYR A 25 -2.980 -1.788 7.187 1.00 0.00 C ATOM 394 C TYR A 25 -1.577 -1.612 6.642 1.00 0.00 C ATOM 395 O TYR A 25 -1.184 -0.514 6.317 1.00 0.00 O ATOM 396 CB TYR A 25 -3.700 -2.516 6.039 1.00 0.00 C ATOM 397 CG TYR A 25 -5.171 -2.285 5.746 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.588 -1.133 5.102 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.113 -3.286 5.965 1.00 0.00 C ATOM 400 CE1 TYR A 25 -6.885 -0.980 4.688 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.426 -3.122 5.573 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.801 -1.965 4.924 1.00 0.00 C ATOM 403 OH TYR A 25 -9.099 -1.805 4.481 1.00 0.00 O ATOM 0 H TYR A 25 -3.749 0.090 6.648 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.070 -2.351 8.116 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.155 -2.280 5.125 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.577 -3.584 6.217 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.877 -0.340 4.922 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.812 -4.204 6.448 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.184 -0.078 4.174 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.154 -3.894 5.773 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.123 -1.879 3.504 1.00 0.00 H new ATOM 413 N GLU A 26 -0.829 -2.674 6.568 1.00 0.00 N ATOM 414 CA GLU A 26 0.415 -2.667 5.821 1.00 0.00 C ATOM 415 C GLU A 26 0.278 -3.627 4.642 1.00 0.00 C ATOM 416 O GLU A 26 -0.200 -4.771 4.797 1.00 0.00 O ATOM 417 CB GLU A 26 1.634 -2.963 6.691 1.00 0.00 C ATOM 418 CG GLU A 26 1.917 -1.859 7.703 1.00 0.00 C ATOM 419 CD GLU A 26 3.164 -2.086 8.494 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.258 -1.695 8.039 1.00 0.00 O ATOM 421 OE2 GLU A 26 3.076 -2.637 9.614 1.00 0.00 O ATOM 0 H GLU A 26 -1.052 -3.564 7.014 1.00 0.00 H new ATOM 0 HA GLU A 26 0.596 -1.661 5.441 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.478 -3.903 7.220 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.507 -3.097 6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.996 -0.907 7.178 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.072 -1.777 8.386 1.00 0.00 H new ATOM 428 N ALA A 27 0.658 -3.181 3.478 1.00 0.00 N ATOM 429 CA ALA A 27 0.406 -3.920 2.258 1.00 0.00 C ATOM 430 C ALA A 27 1.546 -3.782 1.292 1.00 0.00 C ATOM 431 O ALA A 27 2.406 -2.949 1.471 1.00 0.00 O ATOM 432 CB ALA A 27 -0.852 -3.383 1.607 1.00 0.00 C ATOM 0 H ALA A 27 1.150 -2.298 3.341 1.00 0.00 H new ATOM 0 HA ALA A 27 0.292 -4.974 2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.049 -3.934 0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.694 -3.502 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.719 -2.326 1.375 1.00 0.00 H new ATOM 438 N SER A 28 1.535 -4.584 0.279 1.00 0.00 N ATOM 439 CA SER A 28 2.499 -4.502 -0.758 1.00 0.00 C ATOM 440 C SER A 28 1.818 -3.908 -1.975 1.00 0.00 C ATOM 441 O SER A 28 0.617 -4.143 -2.194 1.00 0.00 O ATOM 442 CB SER A 28 3.070 -5.899 -1.059 1.00 0.00 C ATOM 443 OG SER A 28 2.032 -6.834 -1.351 1.00 0.00 O ATOM 0 H SER A 28 0.845 -5.324 0.150 1.00 0.00 H new ATOM 0 HA SER A 28 3.336 -3.869 -0.463 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.756 -5.839 -1.904 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.648 -6.250 -0.204 1.00 0.00 H new ATOM 0 HG SER A 28 2.426 -7.711 -1.539 1.00 0.00 H new ATOM 449 N ILE A 29 2.518 -3.080 -2.709 1.00 0.00 N ATOM 450 CA ILE A 29 1.962 -2.530 -3.918 1.00 0.00 C ATOM 451 C ILE A 29 1.808 -3.632 -4.955 1.00 0.00 C ATOM 452 O ILE A 29 2.783 -4.291 -5.333 1.00 0.00 O ATOM 453 CB ILE A 29 2.797 -1.350 -4.466 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.929 -0.254 -3.390 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.169 -0.781 -5.743 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.599 0.235 -2.826 1.00 0.00 C ATOM 0 H ILE A 29 3.467 -2.774 -2.492 1.00 0.00 H new ATOM 0 HA ILE A 29 0.979 -2.121 -3.684 1.00 0.00 H new ATOM 0 HB ILE A 29 3.792 -1.717 -4.718 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.539 -0.636 -2.571 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.464 0.595 -3.816 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.775 0.048 -6.108 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.123 -1.560 -6.504 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.162 -0.426 -5.526 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.783 1.004 -2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.993 0.650 -3.631 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.069 -0.600 -2.367 1.00 0.00 H new ATOM 468 N LYS A 30 0.588 -3.832 -5.367 1.00 0.00 N ATOM 469 CA LYS A 30 0.210 -4.886 -6.267 1.00 0.00 C ATOM 470 C LYS A 30 0.244 -4.331 -7.696 1.00 0.00 C ATOM 471 O LYS A 30 0.664 -5.012 -8.625 1.00 0.00 O ATOM 472 CB LYS A 30 -1.222 -5.324 -5.871 1.00 0.00 C ATOM 473 CG LYS A 30 -1.711 -6.714 -6.296 1.00 0.00 C ATOM 474 CD LYS A 30 -1.763 -6.936 -7.794 1.00 0.00 C ATOM 475 CE LYS A 30 -2.509 -8.222 -8.124 1.00 0.00 C ATOM 476 NZ LYS A 30 -1.956 -9.402 -7.421 1.00 0.00 N ATOM 0 H LYS A 30 -0.196 -3.248 -5.077 1.00 0.00 H new ATOM 0 HA LYS A 30 0.883 -5.742 -6.215 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.297 -5.265 -4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.917 -4.590 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.057 -7.465 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.707 -6.876 -5.884 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.256 -6.091 -8.275 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.750 -6.985 -8.194 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.560 -8.106 -7.858 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.469 -8.394 -9.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.409 -10.265 -7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.930 -9.455 -7.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.139 -9.316 -6.401 1.00 0.00 H new ATOM 490 N SER A 31 -0.195 -3.089 -7.853 1.00 0.00 N ATOM 491 CA SER A 31 -0.240 -2.437 -9.147 1.00 0.00 C ATOM 492 C SER A 31 -0.536 -0.949 -8.932 1.00 0.00 C ATOM 493 O SER A 31 -0.780 -0.522 -7.794 1.00 0.00 O ATOM 494 CB SER A 31 -1.345 -3.092 -10.017 1.00 0.00 C ATOM 495 OG SER A 31 -1.353 -2.588 -11.348 1.00 0.00 O ATOM 0 H SER A 31 -0.529 -2.508 -7.084 1.00 0.00 H new ATOM 0 HA SER A 31 0.714 -2.545 -9.662 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.194 -4.171 -10.040 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.318 -2.916 -9.558 1.00 0.00 H new ATOM 0 HG SER A 31 -2.063 -3.029 -11.860 1.00 0.00 H new ATOM 501 N THR A 32 -0.488 -0.165 -9.983 1.00 0.00 N ATOM 502 CA THR A 32 -0.820 1.235 -9.908 1.00 0.00 C ATOM 503 C THR A 32 -1.478 1.645 -11.214 1.00 0.00 C ATOM 504 O THR A 32 -1.062 1.202 -12.291 1.00 0.00 O ATOM 505 CB THR A 32 0.419 2.118 -9.724 1.00 0.00 C ATOM 506 OG1 THR A 32 1.404 1.439 -8.928 1.00 0.00 O ATOM 507 CG2 THR A 32 0.021 3.360 -8.994 1.00 0.00 C ATOM 0 H THR A 32 -0.217 -0.482 -10.914 1.00 0.00 H new ATOM 0 HA THR A 32 -1.477 1.371 -9.049 1.00 0.00 H new ATOM 0 HB THR A 32 0.833 2.350 -10.705 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.342 1.745 -7.999 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.895 3.997 -8.857 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.732 3.896 -9.572 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.390 3.094 -8.020 1.00 0.00 H new ATOM 515 N GLU A 33 -2.476 2.460 -11.116 1.00 0.00 N ATOM 516 CA GLU A 33 -3.182 2.989 -12.262 1.00 0.00 C ATOM 517 C GLU A 33 -3.555 4.402 -12.009 1.00 0.00 C ATOM 518 O GLU A 33 -3.661 4.818 -10.878 1.00 0.00 O ATOM 519 CB GLU A 33 -4.440 2.195 -12.610 1.00 0.00 C ATOM 520 CG GLU A 33 -4.169 0.874 -13.292 1.00 0.00 C ATOM 521 CD GLU A 33 -5.427 0.158 -13.689 1.00 0.00 C ATOM 522 OE1 GLU A 33 -6.240 0.733 -14.438 1.00 0.00 O ATOM 523 OE2 GLU A 33 -5.607 -1.009 -13.299 1.00 0.00 O ATOM 0 H GLU A 33 -2.840 2.791 -10.222 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.504 2.911 -13.112 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.004 2.010 -11.696 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.072 2.803 -13.257 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.559 1.046 -14.179 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.589 0.237 -12.624 1.00 0.00 H new ATOM 530 N ILE A 34 -3.734 5.141 -13.042 1.00 0.00 N ATOM 531 CA ILE A 34 -4.128 6.511 -12.893 1.00 0.00 C ATOM 532 C ILE A 34 -5.556 6.629 -13.343 1.00 0.00 C ATOM 533 O ILE A 34 -5.907 6.221 -14.460 1.00 0.00 O ATOM 534 CB ILE A 34 -3.222 7.531 -13.673 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.771 7.576 -13.139 1.00 0.00 C ATOM 536 CG2 ILE A 34 -3.818 8.938 -13.594 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.964 6.307 -13.280 1.00 0.00 C ATOM 0 H ILE A 34 -3.616 4.828 -14.006 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.012 6.777 -11.842 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.190 7.185 -14.706 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.242 8.377 -13.655 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.804 7.845 -12.083 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.180 9.634 -14.138 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.814 8.937 -14.036 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.885 9.247 -12.551 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.034 6.463 -12.870 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.457 5.500 -12.737 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.886 6.041 -14.334 1.00 0.00 H new ATOM 549 N ASP A 35 -6.376 7.140 -12.495 1.00 0.00 N ATOM 550 CA ASP A 35 -7.772 7.255 -12.787 1.00 0.00 C ATOM 551 C ASP A 35 -8.221 8.661 -12.556 1.00 0.00 C ATOM 552 O ASP A 35 -8.318 9.111 -11.414 1.00 0.00 O ATOM 553 CB ASP A 35 -8.598 6.282 -11.950 1.00 0.00 C ATOM 554 CG ASP A 35 -10.052 6.265 -12.361 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.352 5.720 -13.455 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.927 6.736 -11.591 1.00 0.00 O ATOM 0 H ASP A 35 -6.104 7.492 -11.577 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.927 6.997 -13.835 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.183 5.279 -12.048 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.523 6.557 -10.898 1.00 0.00 H new ATOM 561 N ASP A 36 -8.422 9.367 -13.650 1.00 0.00 N ATOM 562 CA ASP A 36 -8.896 10.745 -13.650 1.00 0.00 C ATOM 563 C ASP A 36 -8.013 11.670 -12.806 1.00 0.00 C ATOM 564 O ASP A 36 -8.391 12.136 -11.718 1.00 0.00 O ATOM 565 CB ASP A 36 -10.381 10.829 -13.264 1.00 0.00 C ATOM 566 CG ASP A 36 -10.937 12.235 -13.242 1.00 0.00 C ATOM 567 OD1 ASP A 36 -10.893 12.932 -14.275 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.459 12.657 -12.191 1.00 0.00 O ATOM 0 H ASP A 36 -8.258 8.995 -14.586 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.813 11.111 -14.673 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -10.962 10.232 -13.967 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.515 10.382 -12.279 1.00 0.00 H new ATOM 573 N GLY A 37 -6.784 11.809 -13.243 1.00 0.00 N ATOM 574 CA GLY A 37 -5.862 12.728 -12.616 1.00 0.00 C ATOM 575 C GLY A 37 -5.154 12.183 -11.384 1.00 0.00 C ATOM 576 O GLY A 37 -4.057 12.638 -11.052 1.00 0.00 O ATOM 0 H GLY A 37 -6.397 11.295 -14.034 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.111 13.023 -13.349 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.405 13.631 -12.336 1.00 0.00 H new ATOM 580 N GLU A 38 -5.753 11.227 -10.706 1.00 0.00 N ATOM 581 CA GLU A 38 -5.152 10.703 -9.511 1.00 0.00 C ATOM 582 C GLU A 38 -4.614 9.316 -9.688 1.00 0.00 C ATOM 583 O GLU A 38 -5.116 8.535 -10.497 1.00 0.00 O ATOM 584 CB GLU A 38 -6.060 10.829 -8.289 1.00 0.00 C ATOM 585 CG GLU A 38 -7.467 10.268 -8.420 1.00 0.00 C ATOM 586 CD GLU A 38 -8.281 10.571 -7.184 1.00 0.00 C ATOM 587 OE1 GLU A 38 -8.395 11.770 -6.820 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.760 9.644 -6.507 1.00 0.00 O ATOM 0 H GLU A 38 -6.645 10.805 -10.963 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.287 11.336 -9.313 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.572 10.331 -7.451 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.138 11.885 -8.031 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.954 10.696 -9.296 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.421 9.190 -8.576 1.00 0.00 H new ATOM 595 N VAL A 39 -3.583 9.015 -8.942 1.00 0.00 N ATOM 596 CA VAL A 39 -2.922 7.754 -9.058 1.00 0.00 C ATOM 597 C VAL A 39 -3.423 6.842 -7.969 1.00 0.00 C ATOM 598 O VAL A 39 -3.271 7.121 -6.769 1.00 0.00 O ATOM 599 CB VAL A 39 -1.375 7.887 -8.960 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.685 6.614 -9.447 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.867 9.115 -9.711 1.00 0.00 C ATOM 0 H VAL A 39 -3.184 9.639 -8.241 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.148 7.342 -10.042 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.122 8.025 -7.909 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.396 6.733 -9.368 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.003 5.771 -8.834 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.955 6.429 -10.487 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.218 9.174 -9.620 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.139 9.036 -10.764 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.316 10.013 -9.287 1.00 0.00 H new ATOM 611 N LEU A 40 -4.016 5.776 -8.376 1.00 0.00 N ATOM 612 CA LEU A 40 -4.573 4.836 -7.482 1.00 0.00 C ATOM 613 C LEU A 40 -3.715 3.616 -7.495 1.00 0.00 C ATOM 614 O LEU A 40 -3.292 3.133 -8.551 1.00 0.00 O ATOM 615 CB LEU A 40 -6.004 4.480 -7.887 1.00 0.00 C ATOM 616 CG LEU A 40 -6.995 5.645 -7.959 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.365 5.146 -8.375 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.069 6.378 -6.626 1.00 0.00 C ATOM 0 H LEU A 40 -4.127 5.532 -9.360 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.611 5.262 -6.479 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.974 3.995 -8.863 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.388 3.746 -7.178 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.641 6.351 -8.710 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.059 5.985 -8.422 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.298 4.675 -9.356 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.724 4.419 -7.647 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.779 7.201 -6.702 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.396 5.687 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.085 6.771 -6.372 1.00 0.00 H new ATOM 630 N TYR A 41 -3.445 3.137 -6.362 1.00 0.00 N ATOM 631 CA TYR A 41 -2.615 2.013 -6.200 1.00 0.00 C ATOM 632 C TYR A 41 -3.460 0.875 -5.807 1.00 0.00 C ATOM 633 O TYR A 41 -4.459 1.040 -5.116 1.00 0.00 O ATOM 634 CB TYR A 41 -1.569 2.260 -5.108 1.00 0.00 C ATOM 635 CG TYR A 41 -0.538 3.315 -5.433 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.875 4.662 -5.500 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.775 2.961 -5.677 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.066 5.612 -5.800 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.721 3.913 -5.979 1.00 0.00 C ATOM 640 CZ TYR A 41 1.362 5.234 -6.040 1.00 0.00 C ATOM 641 OH TYR A 41 2.305 6.182 -6.347 1.00 0.00 O ATOM 0 H TYR A 41 -3.802 3.521 -5.487 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.094 1.811 -7.136 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.084 2.548 -4.192 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.053 1.322 -4.902 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.895 4.965 -5.313 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.063 1.921 -5.630 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.212 6.654 -5.847 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.743 3.620 -6.167 1.00 0.00 H new ATOM 0 HH TYR A 41 3.172 5.747 -6.487 1.00 0.00 H new ATOM 651 N LEU A 42 -3.080 -0.253 -6.234 1.00 0.00 N ATOM 652 CA LEU A 42 -3.753 -1.431 -5.890 1.00 0.00 C ATOM 653 C LEU A 42 -2.803 -2.078 -4.943 1.00 0.00 C ATOM 654 O LEU A 42 -1.630 -2.276 -5.288 1.00 0.00 O ATOM 655 CB LEU A 42 -3.930 -2.312 -7.130 1.00 0.00 C ATOM 656 CG LEU A 42 -5.068 -3.346 -7.114 1.00 0.00 C ATOM 657 CD1 LEU A 42 -4.949 -4.286 -8.292 1.00 0.00 C ATOM 658 CD2 LEU A 42 -5.165 -4.111 -5.803 1.00 0.00 C ATOM 0 H LEU A 42 -2.275 -0.390 -6.846 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.747 -1.264 -5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.083 -1.657 -7.988 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.994 -2.845 -7.299 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.000 -2.788 -7.203 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.763 -5.010 -8.263 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.003 -3.716 -9.219 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.995 -4.811 -8.244 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.988 -4.824 -5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.232 -4.646 -5.624 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.345 -3.412 -4.986 1.00 0.00 H new ATOM 670 N VAL A 43 -3.239 -2.334 -3.769 1.00 0.00 N ATOM 671 CA VAL A 43 -2.383 -2.874 -2.782 1.00 0.00 C ATOM 672 C VAL A 43 -2.904 -4.237 -2.339 1.00 0.00 C ATOM 673 O VAL A 43 -4.124 -4.513 -2.379 1.00 0.00 O ATOM 674 CB VAL A 43 -2.215 -1.895 -1.569 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.783 -0.517 -2.052 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.483 -1.799 -0.739 1.00 0.00 C ATOM 0 H VAL A 43 -4.199 -2.176 -3.463 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.391 -3.007 -3.214 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.436 -2.302 -0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.671 0.150 -1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.831 -0.597 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.537 -0.116 -2.729 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.323 -1.111 0.091 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.299 -1.433 -1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.738 -2.784 -0.349 1.00 0.00 H new ATOM 686 N HIS A 44 -1.991 -5.084 -1.979 1.00 0.00 N ATOM 687 CA HIS A 44 -2.294 -6.410 -1.529 1.00 0.00 C ATOM 688 C HIS A 44 -1.790 -6.504 -0.109 1.00 0.00 C ATOM 689 O HIS A 44 -0.599 -6.342 0.143 1.00 0.00 O ATOM 690 CB HIS A 44 -1.604 -7.432 -2.431 1.00 0.00 C ATOM 691 CG HIS A 44 -1.919 -8.859 -2.112 1.00 0.00 C ATOM 692 ND1 HIS A 44 -1.010 -9.718 -1.553 1.00 0.00 N ATOM 693 CD2 HIS A 44 -3.035 -9.584 -2.318 1.00 0.00 C ATOM 694 CE1 HIS A 44 -1.547 -10.903 -1.427 1.00 0.00 C ATOM 695 NE2 HIS A 44 -2.772 -10.850 -1.886 1.00 0.00 N ATOM 0 H HIS A 44 -0.994 -4.870 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.363 -6.618 -1.568 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.887 -7.234 -3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.526 -7.288 -2.362 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.962 -9.230 -2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.063 -11.776 -1.015 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.426 -11.632 -1.916 1.00 0.00 H new ATOM 704 N TYR A 45 -2.688 -6.732 0.802 1.00 0.00 N ATOM 705 CA TYR A 45 -2.390 -6.657 2.210 1.00 0.00 C ATOM 706 C TYR A 45 -1.462 -7.744 2.688 1.00 0.00 C ATOM 707 O TYR A 45 -1.692 -8.932 2.484 1.00 0.00 O ATOM 708 CB TYR A 45 -3.669 -6.541 3.020 1.00 0.00 C ATOM 709 CG TYR A 45 -4.449 -5.333 2.581 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.010 -4.078 2.915 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.577 -5.443 1.778 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.663 -2.957 2.488 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.235 -4.316 1.335 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.768 -3.071 1.702 1.00 0.00 C ATOM 715 OH TYR A 45 -6.397 -1.935 1.272 1.00 0.00 O ATOM 0 H TYR A 45 -3.656 -6.977 0.593 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.821 -5.742 2.376 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.273 -7.440 2.892 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.431 -6.465 4.081 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.128 -3.973 3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.942 -6.420 1.498 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.302 -1.980 2.774 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.108 -4.407 0.706 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.355 -1.997 1.469 1.00 0.00 H new ATOM 864 N GLU A 54 -7.382 -4.387 -2.992 1.00 0.00 N ATOM 865 CA GLU A 54 -8.024 -3.090 -2.719 1.00 0.00 C ATOM 866 C GLU A 54 -7.214 -1.911 -3.268 1.00 0.00 C ATOM 867 O GLU A 54 -5.988 -1.979 -3.393 1.00 0.00 O ATOM 868 CB GLU A 54 -8.328 -2.965 -1.199 1.00 0.00 C ATOM 869 CG GLU A 54 -9.205 -1.785 -0.762 1.00 0.00 C ATOM 870 CD GLU A 54 -9.773 -1.962 0.656 1.00 0.00 C ATOM 871 OE1 GLU A 54 -8.997 -2.050 1.641 1.00 0.00 O ATOM 872 OE2 GLU A 54 -11.024 -2.011 0.805 1.00 0.00 O ATOM 0 HA GLU A 54 -8.973 -3.052 -3.254 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.811 -3.886 -0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.379 -2.897 -0.668 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.619 -0.867 -0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.028 -1.669 -1.467 1.00 0.00 H new ATOM 879 N TRP A 55 -7.926 -0.846 -3.598 1.00 0.00 N ATOM 880 CA TRP A 55 -7.361 0.331 -4.225 1.00 0.00 C ATOM 881 C TRP A 55 -7.315 1.495 -3.272 1.00 0.00 C ATOM 882 O TRP A 55 -8.314 1.818 -2.612 1.00 0.00 O ATOM 883 CB TRP A 55 -8.190 0.728 -5.440 1.00 0.00 C ATOM 884 CG TRP A 55 -8.162 -0.267 -6.547 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.896 -1.410 -6.644 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.359 -0.201 -7.722 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.596 -2.057 -7.809 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.654 -1.336 -8.493 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.416 0.713 -8.197 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.040 -1.583 -9.714 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.808 0.468 -9.404 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.121 -0.669 -10.153 1.00 0.00 C ATOM 0 H TRP A 55 -8.930 -0.777 -3.434 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.344 0.082 -4.527 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.223 0.879 -5.128 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.828 1.685 -5.817 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.609 -1.754 -5.909 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.008 -2.937 -8.120 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.169 1.596 -7.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.278 -2.462 -10.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.075 1.166 -9.781 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.627 -0.830 -11.100 1.00 0.00 H new ATOM 903 N VAL A 56 -6.173 2.127 -3.202 1.00 0.00 N ATOM 904 CA VAL A 56 -5.969 3.283 -2.362 1.00 0.00 C ATOM 905 C VAL A 56 -5.137 4.322 -3.119 1.00 0.00 C ATOM 906 O VAL A 56 -4.274 3.974 -3.909 1.00 0.00 O ATOM 907 CB VAL A 56 -5.296 2.923 -0.993 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.178 1.971 -0.188 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.919 2.310 -1.194 1.00 0.00 C ATOM 0 H VAL A 56 -5.346 1.852 -3.733 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.948 3.698 -2.123 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.178 3.852 -0.435 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.690 1.735 0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.140 2.444 0.008 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.334 1.053 -0.754 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.481 2.073 -0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.009 1.398 -1.784 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.278 3.019 -1.718 1.00 0.00 H new ATOM 919 N LYS A 57 -5.426 5.575 -2.902 1.00 0.00 N ATOM 920 CA LYS A 57 -4.732 6.665 -3.579 1.00 0.00 C ATOM 921 C LYS A 57 -3.393 6.924 -2.874 1.00 0.00 C ATOM 922 O LYS A 57 -3.231 6.531 -1.722 1.00 0.00 O ATOM 923 CB LYS A 57 -5.640 7.916 -3.550 1.00 0.00 C ATOM 924 CG LYS A 57 -5.104 9.144 -4.272 1.00 0.00 C ATOM 925 CD LYS A 57 -6.112 10.287 -4.227 1.00 0.00 C ATOM 926 CE LYS A 57 -5.543 11.562 -4.832 1.00 0.00 C ATOM 927 NZ LYS A 57 -6.559 12.629 -4.964 1.00 0.00 N ATOM 0 H LYS A 57 -6.149 5.883 -2.252 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.522 6.411 -4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.603 7.652 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.825 8.182 -2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.168 9.461 -3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.880 8.892 -5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.014 9.999 -4.767 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.405 10.474 -3.194 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.723 11.921 -4.210 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.125 11.339 -5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.086 13.552 -5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.125 12.465 -5.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.181 12.621 -4.131 1.00 0.00 H new ATOM 941 N ALA A 58 -2.451 7.597 -3.556 1.00 0.00 N ATOM 942 CA ALA A 58 -1.122 7.921 -2.988 1.00 0.00 C ATOM 943 C ALA A 58 -1.256 8.645 -1.641 1.00 0.00 C ATOM 944 O ALA A 58 -0.460 8.448 -0.716 1.00 0.00 O ATOM 945 CB ALA A 58 -0.345 8.782 -3.958 1.00 0.00 C ATOM 0 H ALA A 58 -2.583 7.932 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.587 6.986 -2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.631 9.017 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.213 8.244 -4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.892 9.706 -4.143 1.00 0.00 H new ATOM 951 N ASP A 59 -2.305 9.457 -1.553 1.00 0.00 N ATOM 952 CA ASP A 59 -2.708 10.211 -0.345 1.00 0.00 C ATOM 953 C ASP A 59 -2.874 9.294 0.860 1.00 0.00 C ATOM 954 O ASP A 59 -2.530 9.641 1.992 1.00 0.00 O ATOM 955 CB ASP A 59 -4.066 10.891 -0.638 1.00 0.00 C ATOM 956 CG ASP A 59 -4.753 11.492 0.584 1.00 0.00 C ATOM 957 OD1 ASP A 59 -5.429 10.764 1.322 1.00 0.00 O ATOM 958 OD2 ASP A 59 -4.680 12.710 0.787 1.00 0.00 O ATOM 0 H ASP A 59 -2.928 9.622 -2.344 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.932 10.940 -0.112 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.911 11.679 -1.375 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.734 10.158 -1.090 1.00 0.00 H new ATOM 963 N ARG A 60 -3.323 8.117 0.587 1.00 0.00 N ATOM 964 CA ARG A 60 -3.724 7.163 1.592 1.00 0.00 C ATOM 965 C ARG A 60 -2.590 6.209 1.914 1.00 0.00 C ATOM 966 O ARG A 60 -2.768 5.258 2.654 1.00 0.00 O ATOM 967 CB ARG A 60 -4.919 6.393 1.031 1.00 0.00 C ATOM 968 CG ARG A 60 -6.064 7.306 0.636 1.00 0.00 C ATOM 969 CD ARG A 60 -6.868 7.774 1.831 1.00 0.00 C ATOM 970 NE ARG A 60 -7.932 6.825 2.137 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.186 7.172 2.436 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.476 8.412 2.826 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.148 6.262 2.368 1.00 0.00 N ATOM 0 H ARG A 60 -3.429 7.771 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.989 7.675 2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.601 5.818 0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.269 5.678 1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.668 8.172 0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.721 6.781 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.213 7.886 2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.296 8.755 1.626 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.703 5.831 2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.736 9.110 2.899 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.438 8.664 3.051 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -9.927 5.306 2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -11.109 6.518 2.595 1.00 0.00 H new ATOM 987 N ILE A 61 -1.429 6.456 1.370 1.00 0.00 N ATOM 988 CA ILE A 61 -0.338 5.567 1.576 1.00 0.00 C ATOM 989 C ILE A 61 0.780 6.221 2.395 1.00 0.00 C ATOM 990 O ILE A 61 1.061 7.428 2.270 1.00 0.00 O ATOM 991 CB ILE A 61 0.208 5.033 0.223 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.923 4.362 -0.559 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.333 4.047 0.446 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.491 3.743 -1.859 1.00 0.00 C ATOM 0 H ILE A 61 -1.223 7.265 0.784 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.713 4.721 2.151 1.00 0.00 H new ATOM 0 HB ILE A 61 0.599 5.875 -0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.374 3.591 0.066 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.698 5.101 -0.761 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.698 3.688 -0.516 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.146 4.537 0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.967 3.204 1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.352 3.289 -2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.068 4.512 -2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.261 2.978 -1.666 1.00 0.00 H new ATOM 1006 N ILE A 62 1.377 5.430 3.247 1.00 0.00 N ATOM 1007 CA ILE A 62 2.508 5.809 4.038 1.00 0.00 C ATOM 1008 C ILE A 62 3.695 5.071 3.448 1.00 0.00 C ATOM 1009 O ILE A 62 3.824 3.835 3.608 1.00 0.00 O ATOM 1010 CB ILE A 62 2.399 5.368 5.545 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.188 5.959 6.313 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.690 5.693 6.296 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.184 5.454 5.899 1.00 0.00 C ATOM 0 H ILE A 62 1.075 4.470 3.412 1.00 0.00 H new ATOM 0 HA ILE A 62 2.589 6.896 4.021 1.00 0.00 H new ATOM 0 HB ILE A 62 2.235 4.291 5.509 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.322 5.752 7.375 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.204 7.042 6.195 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.595 5.381 7.336 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.523 5.164 5.833 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.874 6.767 6.255 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.949 5.939 6.506 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.355 5.685 4.848 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.234 4.375 6.046 1.00 0.00 H new ATOM 1025 N TRP A 63 4.513 5.779 2.743 1.00 0.00 N ATOM 1026 CA TRP A 63 5.673 5.198 2.119 1.00 0.00 C ATOM 1027 C TRP A 63 6.823 5.163 3.110 1.00 0.00 C ATOM 1028 O TRP A 63 6.814 5.924 4.081 1.00 0.00 O ATOM 1029 CB TRP A 63 6.057 5.999 0.867 1.00 0.00 C ATOM 1030 CG TRP A 63 5.036 5.913 -0.223 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.949 6.715 -0.400 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.008 4.958 -1.284 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.248 6.315 -1.506 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.878 5.236 -2.065 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.833 3.892 -1.646 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.550 4.488 -3.184 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.505 3.149 -2.760 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.374 3.448 -3.515 1.00 0.00 C ATOM 0 H TRP A 63 4.403 6.780 2.578 1.00 0.00 H new ATOM 0 HA TRP A 63 5.445 4.177 1.813 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.199 7.044 1.142 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.013 5.636 0.490 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.680 7.544 0.238 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.395 6.750 -1.857 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.711 3.654 -1.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.675 4.718 -3.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 6.135 2.322 -3.052 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.142 2.845 -4.381 1.00 0.00 H new ATOM 1049 N PRO A 64 7.798 4.243 2.938 1.00 0.00 N ATOM 1050 CA PRO A 64 8.970 4.217 3.796 1.00 0.00 C ATOM 1051 C PRO A 64 9.747 5.516 3.617 1.00 0.00 C ATOM 1052 O PRO A 64 10.207 5.838 2.507 1.00 0.00 O ATOM 1053 CB PRO A 64 9.786 3.021 3.278 1.00 0.00 C ATOM 1054 CG PRO A 64 8.815 2.201 2.497 1.00 0.00 C ATOM 1055 CD PRO A 64 7.834 3.175 1.921 1.00 0.00 C ATOM 0 HA PRO A 64 8.733 4.123 4.856 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.616 3.350 2.654 1.00 0.00 H new ATOM 0 HB3 PRO A 64 10.214 2.449 4.101 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.320 1.641 1.709 1.00 0.00 H new ATOM 0 HG3 PRO A 64 8.315 1.473 3.135 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.159 3.551 0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.853 2.723 1.775 1.00 0.00 H new