USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 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 -36:sc= 0.382 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= -0.491 (180deg=-0.95) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 89:sc= 1.11 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 75:sc= 0.868 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0549 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0703 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0429 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=-0.19) USER MOD Single : A 45 TYR OH : rot -138:sc= 1.29 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.065 -2.536 -7.355 1.00 0.00 N ATOM 107 CA THR A 8 5.598 -3.841 -7.001 1.00 0.00 C ATOM 108 C THR A 8 6.492 -4.506 -5.966 1.00 0.00 C ATOM 109 O THR A 8 7.726 -4.489 -6.084 1.00 0.00 O ATOM 110 CB THR A 8 5.491 -4.700 -8.268 1.00 0.00 C ATOM 111 OG1 THR A 8 6.666 -4.492 -9.072 1.00 0.00 O ATOM 112 CG2 THR A 8 4.264 -4.315 -9.076 1.00 0.00 C ATOM 0 HA THR A 8 4.614 -3.742 -6.543 1.00 0.00 H new ATOM 0 HB THR A 8 5.405 -5.747 -7.978 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.948 -3.556 -9.003 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.207 -4.936 -9.970 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.369 -4.465 -8.472 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.334 -3.267 -9.366 1.00 0.00 H new ATOM 120 N GLY A 9 5.876 -5.032 -4.935 1.00 0.00 N ATOM 121 CA GLY A 9 6.618 -5.695 -3.894 1.00 0.00 C ATOM 122 C GLY A 9 6.978 -4.759 -2.765 1.00 0.00 C ATOM 123 O GLY A 9 7.438 -5.201 -1.701 1.00 0.00 O ATOM 0 H GLY A 9 4.866 -5.013 -4.796 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.029 -6.524 -3.502 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.529 -6.121 -4.315 1.00 0.00 H new ATOM 127 N THR A 10 6.785 -3.468 -2.981 1.00 0.00 N ATOM 128 CA THR A 10 7.062 -2.505 -1.957 1.00 0.00 C ATOM 129 C THR A 10 6.010 -2.625 -0.883 1.00 0.00 C ATOM 130 O THR A 10 4.802 -2.504 -1.147 1.00 0.00 O ATOM 131 CB THR A 10 7.090 -1.070 -2.502 1.00 0.00 C ATOM 132 OG1 THR A 10 7.974 -1.013 -3.631 1.00 0.00 O ATOM 133 CG2 THR A 10 7.588 -0.094 -1.438 1.00 0.00 C ATOM 0 H THR A 10 6.439 -3.075 -3.856 1.00 0.00 H new ATOM 0 HA THR A 10 8.052 -2.713 -1.551 1.00 0.00 H new ATOM 0 HB THR A 10 6.078 -0.789 -2.792 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.995 -0.099 -3.984 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.599 0.916 -1.847 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.924 -0.128 -0.574 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.596 -0.373 -1.132 1.00 0.00 H new ATOM 141 N LYS A 11 6.467 -2.889 0.290 1.00 0.00 N ATOM 142 CA LYS A 11 5.622 -3.092 1.422 1.00 0.00 C ATOM 143 C LYS A 11 5.426 -1.766 2.094 1.00 0.00 C ATOM 144 O LYS A 11 6.348 -1.218 2.678 1.00 0.00 O ATOM 145 CB LYS A 11 6.273 -4.107 2.355 1.00 0.00 C ATOM 146 CG LYS A 11 6.644 -5.396 1.628 1.00 0.00 C ATOM 147 CD LYS A 11 7.442 -6.358 2.482 1.00 0.00 C ATOM 148 CE LYS A 11 6.642 -6.896 3.644 1.00 0.00 C ATOM 149 NZ LYS A 11 7.399 -7.916 4.391 1.00 0.00 N ATOM 0 H LYS A 11 7.462 -2.973 0.498 1.00 0.00 H new ATOM 0 HA LYS A 11 4.649 -3.487 1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.168 -3.670 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.591 -4.336 3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.733 -5.890 1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.220 -5.149 0.736 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.785 -7.189 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.331 -5.853 2.859 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.373 -6.078 4.312 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.711 -7.328 3.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.822 -8.266 5.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.634 -8.707 3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.276 -7.496 4.760 1.00 0.00 H new ATOM 163 N VAL A 12 4.255 -1.234 1.945 1.00 0.00 N ATOM 164 CA VAL A 12 3.936 0.073 2.442 1.00 0.00 C ATOM 165 C VAL A 12 2.911 0.000 3.551 1.00 0.00 C ATOM 166 O VAL A 12 2.418 -1.085 3.907 1.00 0.00 O ATOM 167 CB VAL A 12 3.379 0.981 1.317 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.410 1.177 0.228 1.00 0.00 C ATOM 169 CG2 VAL A 12 2.093 0.394 0.734 1.00 0.00 C ATOM 0 H VAL A 12 3.481 -1.698 1.469 1.00 0.00 H new ATOM 0 HA VAL A 12 4.863 0.498 2.828 1.00 0.00 H new ATOM 0 HB VAL A 12 3.147 1.954 1.751 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.998 1.818 -0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.300 1.645 0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.676 0.210 -0.199 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.719 1.048 -0.054 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.299 -0.593 0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.343 0.308 1.520 1.00 0.00 H new ATOM 179 N LYS A 13 2.588 1.138 4.069 1.00 0.00 N ATOM 180 CA LYS A 13 1.596 1.276 5.068 1.00 0.00 C ATOM 181 C LYS A 13 0.416 1.953 4.415 1.00 0.00 C ATOM 182 O LYS A 13 0.599 2.831 3.585 1.00 0.00 O ATOM 183 CB LYS A 13 2.135 2.147 6.181 1.00 0.00 C ATOM 184 CG LYS A 13 2.116 1.521 7.549 1.00 0.00 C ATOM 185 CD LYS A 13 0.721 1.207 8.024 1.00 0.00 C ATOM 186 CE LYS A 13 0.694 1.028 9.532 1.00 0.00 C ATOM 187 NZ LYS A 13 1.739 0.109 10.023 1.00 0.00 N ATOM 0 H LYS A 13 3.023 2.020 3.797 1.00 0.00 H new ATOM 0 HA LYS A 13 1.309 0.312 5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.161 2.424 5.940 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.555 3.069 6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.705 0.604 7.533 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.595 2.195 8.259 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.044 2.011 7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.362 0.299 7.539 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.819 2.000 10.010 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.284 0.650 9.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.303 -0.630 10.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.221 -0.332 9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.430 0.640 10.590 1.00 0.00 H new ATOM 201 N VAL A 14 -0.755 1.555 4.759 1.00 0.00 N ATOM 202 CA VAL A 14 -1.943 2.087 4.165 1.00 0.00 C ATOM 203 C VAL A 14 -2.874 2.555 5.264 1.00 0.00 C ATOM 204 O VAL A 14 -3.112 1.846 6.236 1.00 0.00 O ATOM 205 CB VAL A 14 -2.648 1.034 3.258 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.955 1.568 2.710 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.740 0.620 2.099 1.00 0.00 C ATOM 0 H VAL A 14 -0.925 0.842 5.469 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.673 2.929 3.528 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.859 0.162 3.877 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.423 0.810 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.622 1.816 3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.763 2.463 2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.253 -0.116 1.480 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.497 1.495 1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.822 0.185 2.494 1.00 0.00 H new ATOM 217 N LYS A 15 -3.339 3.739 5.121 1.00 0.00 N ATOM 218 CA LYS A 15 -4.218 4.377 6.052 1.00 0.00 C ATOM 219 C LYS A 15 -5.447 4.744 5.270 1.00 0.00 C ATOM 220 O LYS A 15 -5.413 5.637 4.464 1.00 0.00 O ATOM 221 CB LYS A 15 -3.473 5.595 6.603 1.00 0.00 C ATOM 222 CG LYS A 15 -4.184 6.476 7.593 1.00 0.00 C ATOM 223 CD LYS A 15 -3.186 7.499 8.124 1.00 0.00 C ATOM 224 CE LYS A 15 -3.786 8.441 9.139 1.00 0.00 C ATOM 225 NZ LYS A 15 -2.755 9.328 9.713 1.00 0.00 N ATOM 0 H LYS A 15 -3.112 4.325 4.317 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.513 3.757 6.898 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.556 5.240 7.072 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.178 6.216 5.757 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.027 6.978 7.118 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.588 5.879 8.411 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.344 6.975 8.577 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.790 8.078 7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.565 9.040 8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.262 7.868 9.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.193 9.966 10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.025 8.754 10.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.319 9.890 8.954 1.00 0.00 H new ATOM 239 N TYR A 16 -6.496 4.008 5.469 1.00 0.00 N ATOM 240 CA TYR A 16 -7.666 4.085 4.648 1.00 0.00 C ATOM 241 C TYR A 16 -8.882 3.894 5.559 1.00 0.00 C ATOM 242 O TYR A 16 -9.124 2.794 6.070 1.00 0.00 O ATOM 243 CB TYR A 16 -7.534 2.929 3.641 1.00 0.00 C ATOM 244 CG TYR A 16 -8.299 3.027 2.348 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.008 4.019 1.430 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.246 2.084 2.008 1.00 0.00 C ATOM 247 CE1 TYR A 16 -8.647 4.075 0.208 1.00 0.00 C ATOM 248 CE2 TYR A 16 -9.900 2.138 0.788 1.00 0.00 C ATOM 249 CZ TYR A 16 -9.591 3.132 -0.104 1.00 0.00 C ATOM 250 OH TYR A 16 -10.225 3.179 -1.324 1.00 0.00 O ATOM 0 H TYR A 16 -6.565 3.323 6.222 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.777 5.034 4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.478 2.818 3.396 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.843 2.012 4.143 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.266 4.765 1.674 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.481 1.292 2.703 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.405 4.856 -0.497 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.650 1.401 0.541 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.706 2.671 -1.982 1.00 0.00 H new ATOM 351 N LYS A 23 -8.783 2.381 9.192 1.00 0.00 N ATOM 352 CA LYS A 23 -8.000 1.174 9.082 1.00 0.00 C ATOM 353 C LYS A 23 -6.613 1.505 8.623 1.00 0.00 C ATOM 354 O LYS A 23 -6.417 1.990 7.509 1.00 0.00 O ATOM 355 CB LYS A 23 -8.611 0.126 8.139 1.00 0.00 C ATOM 356 CG LYS A 23 -10.001 -0.368 8.518 1.00 0.00 C ATOM 357 CD LYS A 23 -11.096 0.255 7.656 1.00 0.00 C ATOM 358 CE LYS A 23 -10.970 -0.179 6.191 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.096 0.291 5.366 1.00 0.00 N ATOM 0 HA LYS A 23 -7.983 0.731 10.078 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.656 0.549 7.135 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.940 -0.732 8.094 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.038 -1.453 8.419 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.192 -0.137 9.566 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.074 -0.036 8.040 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.039 1.342 7.721 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.037 0.206 5.780 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.916 -1.266 6.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.964 -0.028 4.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.986 -0.097 5.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.134 1.330 5.390 1.00 0.00 H new ATOM 373 N ILE A 24 -5.662 1.317 9.490 1.00 0.00 N ATOM 374 CA ILE A 24 -4.298 1.491 9.120 1.00 0.00 C ATOM 375 C ILE A 24 -3.652 0.114 9.070 1.00 0.00 C ATOM 376 O ILE A 24 -3.369 -0.506 10.107 1.00 0.00 O ATOM 377 CB ILE A 24 -3.543 2.384 10.111 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.376 3.625 10.423 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.227 2.814 9.468 1.00 0.00 C ATOM 380 CD1 ILE A 24 -3.873 4.410 11.604 1.00 0.00 C ATOM 0 H ILE A 24 -5.812 1.042 10.461 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.253 1.985 8.149 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.355 1.836 11.035 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.389 4.273 9.546 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.406 3.322 10.611 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.675 3.451 10.159 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.631 1.932 9.233 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.433 3.367 8.551 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.514 5.277 11.765 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.886 3.779 12.493 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.853 4.744 11.411 1.00 0.00 H new ATOM 392 N TYR A 25 -3.444 -0.353 7.891 1.00 0.00 N ATOM 393 CA TYR A 25 -2.929 -1.679 7.630 1.00 0.00 C ATOM 394 C TYR A 25 -1.712 -1.638 6.716 1.00 0.00 C ATOM 395 O TYR A 25 -1.424 -0.613 6.143 1.00 0.00 O ATOM 396 CB TYR A 25 -4.035 -2.669 7.137 1.00 0.00 C ATOM 397 CG TYR A 25 -5.241 -2.109 6.324 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.169 -0.964 5.513 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.459 -2.785 6.368 1.00 0.00 C ATOM 400 CE1 TYR A 25 -6.283 -0.525 4.786 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.560 -2.352 5.651 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.469 -1.230 4.861 1.00 0.00 C ATOM 403 OH TYR A 25 -8.579 -0.810 4.152 1.00 0.00 O ATOM 0 H TYR A 25 -3.629 0.183 7.043 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.587 -2.082 8.583 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.548 -3.427 6.524 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.436 -3.177 8.014 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.241 -0.414 5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.546 -3.671 6.979 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.215 0.360 4.170 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.491 -2.895 5.712 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.463 -1.029 3.204 1.00 0.00 H new ATOM 413 N GLU A 26 -0.975 -2.723 6.624 1.00 0.00 N ATOM 414 CA GLU A 26 0.235 -2.742 5.817 1.00 0.00 C ATOM 415 C GLU A 26 0.014 -3.578 4.562 1.00 0.00 C ATOM 416 O GLU A 26 -0.515 -4.693 4.632 1.00 0.00 O ATOM 417 CB GLU A 26 1.397 -3.303 6.625 1.00 0.00 C ATOM 418 CG GLU A 26 1.765 -2.461 7.821 1.00 0.00 C ATOM 419 CD GLU A 26 2.933 -3.011 8.598 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.080 -2.645 8.302 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.710 -3.767 9.565 1.00 0.00 O ATOM 0 H GLU A 26 -1.187 -3.603 7.094 1.00 0.00 H new ATOM 0 HA GLU A 26 0.476 -1.721 5.521 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.142 -4.307 6.963 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.268 -3.397 5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.003 -1.451 7.487 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.902 -2.383 8.482 1.00 0.00 H new ATOM 428 N ALA A 27 0.430 -3.061 3.431 1.00 0.00 N ATOM 429 CA ALA A 27 0.178 -3.712 2.164 1.00 0.00 C ATOM 430 C ALA A 27 1.387 -3.685 1.280 1.00 0.00 C ATOM 431 O ALA A 27 2.389 -3.111 1.622 1.00 0.00 O ATOM 432 CB ALA A 27 -0.974 -3.039 1.457 1.00 0.00 C ATOM 0 H ALA A 27 0.948 -2.185 3.360 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.071 -4.753 2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.156 -3.536 0.504 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.868 -3.103 2.077 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.730 -1.992 1.279 1.00 0.00 H new ATOM 438 N SER A 28 1.300 -4.344 0.172 1.00 0.00 N ATOM 439 CA SER A 28 2.333 -4.318 -0.819 1.00 0.00 C ATOM 440 C SER A 28 1.733 -3.861 -2.129 1.00 0.00 C ATOM 441 O SER A 28 0.606 -4.273 -2.470 1.00 0.00 O ATOM 442 CB SER A 28 2.949 -5.693 -0.965 1.00 0.00 C ATOM 443 OG SER A 28 3.463 -6.140 0.283 1.00 0.00 O ATOM 0 H SER A 28 0.499 -4.925 -0.077 1.00 0.00 H new ATOM 0 HA SER A 28 3.121 -3.627 -0.519 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.201 -6.397 -1.331 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.748 -5.664 -1.705 1.00 0.00 H new ATOM 0 HG SER A 28 3.857 -7.031 0.174 1.00 0.00 H new ATOM 449 N ILE A 29 2.442 -2.994 -2.836 1.00 0.00 N ATOM 450 CA ILE A 29 1.965 -2.473 -4.104 1.00 0.00 C ATOM 451 C ILE A 29 1.977 -3.591 -5.136 1.00 0.00 C ATOM 452 O ILE A 29 3.007 -4.247 -5.351 1.00 0.00 O ATOM 453 CB ILE A 29 2.828 -1.284 -4.624 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.089 -0.244 -3.510 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.154 -0.611 -5.832 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.845 0.341 -2.871 1.00 0.00 C ATOM 0 H ILE A 29 3.353 -2.636 -2.550 1.00 0.00 H new ATOM 0 HA ILE A 29 0.954 -2.097 -3.947 1.00 0.00 H new ATOM 0 HB ILE A 29 3.790 -1.690 -4.938 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.692 -0.712 -2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.682 0.570 -3.927 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.773 0.216 -6.180 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.036 -1.339 -6.635 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.175 -0.233 -5.538 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.134 1.059 -2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.247 0.844 -3.631 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.258 -0.458 -2.418 1.00 0.00 H new ATOM 468 N LYS A 30 0.834 -3.827 -5.719 1.00 0.00 N ATOM 469 CA LYS A 30 0.649 -4.870 -6.690 1.00 0.00 C ATOM 470 C LYS A 30 0.515 -4.236 -8.083 1.00 0.00 C ATOM 471 O LYS A 30 1.052 -4.747 -9.066 1.00 0.00 O ATOM 472 CB LYS A 30 -0.601 -5.690 -6.272 1.00 0.00 C ATOM 473 CG LYS A 30 -0.824 -7.024 -6.986 1.00 0.00 C ATOM 474 CD LYS A 30 -1.296 -6.861 -8.402 1.00 0.00 C ATOM 475 CE LYS A 30 -1.518 -8.199 -9.059 1.00 0.00 C ATOM 476 NZ LYS A 30 -2.113 -8.050 -10.391 1.00 0.00 N ATOM 0 H LYS A 30 -0.011 -3.289 -5.529 1.00 0.00 H new ATOM 0 HA LYS A 30 1.500 -5.550 -6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.536 -5.885 -5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.483 -5.069 -6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.107 -7.592 -6.982 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.556 -7.609 -6.430 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.223 -6.288 -8.416 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.561 -6.291 -8.970 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.568 -8.728 -9.140 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.170 -8.809 -8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.253 -8.989 -10.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.030 -7.567 -10.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.478 -7.488 -10.994 1.00 0.00 H new ATOM 490 N SER A 31 -0.208 -3.135 -8.165 1.00 0.00 N ATOM 491 CA SER A 31 -0.372 -2.399 -9.410 1.00 0.00 C ATOM 492 C SER A 31 -0.637 -0.921 -9.088 1.00 0.00 C ATOM 493 O SER A 31 -0.865 -0.575 -7.926 1.00 0.00 O ATOM 494 CB SER A 31 -1.520 -2.999 -10.255 1.00 0.00 C ATOM 495 OG SER A 31 -1.289 -4.383 -10.509 1.00 0.00 O ATOM 0 H SER A 31 -0.699 -2.723 -7.372 1.00 0.00 H new ATOM 0 HA SER A 31 0.541 -2.477 -10.000 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.468 -2.874 -9.731 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.604 -2.460 -11.199 1.00 0.00 H new ATOM 0 HG SER A 31 -2.026 -4.745 -11.043 1.00 0.00 H new ATOM 501 N THR A 32 -0.534 -0.051 -10.070 1.00 0.00 N ATOM 502 CA THR A 32 -0.807 1.365 -9.895 1.00 0.00 C ATOM 503 C THR A 32 -1.293 1.899 -11.230 1.00 0.00 C ATOM 504 O THR A 32 -0.831 1.440 -12.272 1.00 0.00 O ATOM 505 CB THR A 32 0.475 2.146 -9.534 1.00 0.00 C ATOM 506 OG1 THR A 32 1.351 1.327 -8.754 1.00 0.00 O ATOM 507 CG2 THR A 32 0.121 3.321 -8.689 1.00 0.00 C ATOM 0 H THR A 32 -0.257 -0.305 -11.018 1.00 0.00 H new ATOM 0 HA THR A 32 -1.536 1.487 -9.094 1.00 0.00 H new ATOM 0 HB THR A 32 0.957 2.452 -10.463 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.161 1.833 -8.533 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.026 3.872 -8.434 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.558 3.973 -9.238 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.365 2.979 -7.775 1.00 0.00 H new ATOM 515 N GLU A 33 -2.213 2.824 -11.211 1.00 0.00 N ATOM 516 CA GLU A 33 -2.686 3.423 -12.429 1.00 0.00 C ATOM 517 C GLU A 33 -3.223 4.796 -12.174 1.00 0.00 C ATOM 518 O GLU A 33 -3.444 5.185 -11.032 1.00 0.00 O ATOM 519 CB GLU A 33 -3.742 2.591 -13.127 1.00 0.00 C ATOM 520 CG GLU A 33 -5.120 2.593 -12.484 1.00 0.00 C ATOM 521 CD GLU A 33 -6.160 1.955 -13.376 1.00 0.00 C ATOM 522 OE1 GLU A 33 -6.719 2.645 -14.247 1.00 0.00 O ATOM 523 OE2 GLU A 33 -6.456 0.749 -13.222 1.00 0.00 O ATOM 0 H GLU A 33 -2.652 3.181 -10.362 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.822 3.480 -13.091 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.840 2.949 -14.152 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.389 1.561 -13.181 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.078 2.058 -11.535 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.414 3.618 -12.259 1.00 0.00 H new ATOM 530 N ILE A 34 -3.416 5.524 -13.224 1.00 0.00 N ATOM 531 CA ILE A 34 -3.932 6.851 -13.144 1.00 0.00 C ATOM 532 C ILE A 34 -5.337 6.811 -13.674 1.00 0.00 C ATOM 533 O ILE A 34 -5.573 6.417 -14.822 1.00 0.00 O ATOM 534 CB ILE A 34 -3.102 7.881 -13.986 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.659 8.081 -13.458 1.00 0.00 C ATOM 536 CG2 ILE A 34 -3.816 9.235 -14.044 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.769 6.848 -13.447 1.00 0.00 C ATOM 0 H ILE A 34 -3.217 5.210 -14.174 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.884 7.181 -12.106 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.026 7.457 -14.987 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.176 8.847 -14.065 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.717 8.470 -12.441 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.223 9.934 -14.633 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.795 9.111 -14.507 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.939 9.625 -13.034 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.214 7.112 -13.058 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.216 6.082 -12.813 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.666 6.465 -14.462 1.00 0.00 H new ATOM 549 N ASP A 35 -6.245 7.176 -12.856 1.00 0.00 N ATOM 550 CA ASP A 35 -7.639 7.186 -13.211 1.00 0.00 C ATOM 551 C ASP A 35 -8.244 8.476 -12.800 1.00 0.00 C ATOM 552 O ASP A 35 -8.090 8.885 -11.661 1.00 0.00 O ATOM 553 CB ASP A 35 -8.405 6.047 -12.552 1.00 0.00 C ATOM 554 CG ASP A 35 -9.879 6.085 -12.907 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.239 5.668 -14.024 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.706 6.516 -12.072 1.00 0.00 O ATOM 0 H ASP A 35 -6.056 7.484 -11.902 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.704 7.056 -14.291 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.980 5.093 -12.864 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.289 6.108 -11.470 1.00 0.00 H new ATOM 561 N ASP A 36 -8.863 9.152 -13.751 1.00 0.00 N ATOM 562 CA ASP A 36 -9.591 10.411 -13.524 1.00 0.00 C ATOM 563 C ASP A 36 -8.624 11.505 -13.045 1.00 0.00 C ATOM 564 O ASP A 36 -9.004 12.488 -12.431 1.00 0.00 O ATOM 565 CB ASP A 36 -10.752 10.178 -12.523 1.00 0.00 C ATOM 566 CG ASP A 36 -11.767 11.300 -12.487 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.608 11.376 -13.411 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.768 12.099 -11.531 1.00 0.00 O ATOM 0 H ASP A 36 -8.881 8.845 -14.724 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.029 10.754 -14.461 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.261 9.250 -12.782 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.336 10.046 -11.524 1.00 0.00 H new ATOM 573 N GLY A 37 -7.363 11.322 -13.371 1.00 0.00 N ATOM 574 CA GLY A 37 -6.355 12.297 -13.037 1.00 0.00 C ATOM 575 C GLY A 37 -5.719 12.073 -11.673 1.00 0.00 C ATOM 576 O GLY A 37 -4.966 12.929 -11.194 1.00 0.00 O ATOM 0 H GLY A 37 -7.013 10.503 -13.869 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.576 12.278 -13.799 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.801 13.291 -13.062 1.00 0.00 H new ATOM 580 N GLU A 38 -6.014 10.962 -11.037 1.00 0.00 N ATOM 581 CA GLU A 38 -5.409 10.648 -9.754 1.00 0.00 C ATOM 582 C GLU A 38 -4.740 9.285 -9.821 1.00 0.00 C ATOM 583 O GLU A 38 -5.096 8.464 -10.678 1.00 0.00 O ATOM 584 CB GLU A 38 -6.448 10.721 -8.623 1.00 0.00 C ATOM 585 CG GLU A 38 -7.614 9.750 -8.756 1.00 0.00 C ATOM 586 CD GLU A 38 -8.684 9.975 -7.720 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.558 10.836 -7.938 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.680 9.308 -6.671 1.00 0.00 O ATOM 0 H GLU A 38 -6.667 10.259 -11.383 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.644 11.391 -9.529 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.944 10.533 -7.675 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.843 11.736 -8.578 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.051 9.848 -9.750 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.242 8.729 -8.671 1.00 0.00 H new ATOM 595 N VAL A 39 -3.772 9.042 -8.956 1.00 0.00 N ATOM 596 CA VAL A 39 -3.058 7.783 -8.993 1.00 0.00 C ATOM 597 C VAL A 39 -3.609 6.846 -7.958 1.00 0.00 C ATOM 598 O VAL A 39 -3.589 7.130 -6.747 1.00 0.00 O ATOM 599 CB VAL A 39 -1.523 7.924 -8.806 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.809 6.605 -9.145 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.971 9.064 -9.636 1.00 0.00 C ATOM 0 H VAL A 39 -3.467 9.690 -8.230 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.212 7.380 -9.994 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.335 8.155 -7.758 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.265 6.727 -9.007 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.172 5.815 -8.487 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.013 6.337 -10.181 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.106 9.137 -9.483 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.176 8.879 -10.690 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.445 9.998 -9.332 1.00 0.00 H new ATOM 611 N LEU A 40 -4.098 5.749 -8.437 1.00 0.00 N ATOM 612 CA LEU A 40 -4.673 4.741 -7.628 1.00 0.00 C ATOM 613 C LEU A 40 -3.752 3.559 -7.604 1.00 0.00 C ATOM 614 O LEU A 40 -3.176 3.176 -8.626 1.00 0.00 O ATOM 615 CB LEU A 40 -6.041 4.337 -8.166 1.00 0.00 C ATOM 616 CG LEU A 40 -7.070 5.462 -8.283 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.396 4.920 -8.783 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.239 6.180 -6.950 1.00 0.00 C ATOM 0 H LEU A 40 -4.105 5.529 -9.433 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.811 5.121 -6.616 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.905 3.891 -9.151 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.450 3.562 -7.518 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.706 6.188 -9.010 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.116 5.735 -8.860 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.257 4.465 -9.764 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.769 4.171 -8.085 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.976 6.976 -7.057 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.578 5.471 -6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.284 6.607 -6.643 1.00 0.00 H new ATOM 630 N TYR A 41 -3.597 3.019 -6.463 1.00 0.00 N ATOM 631 CA TYR A 41 -2.729 1.918 -6.223 1.00 0.00 C ATOM 632 C TYR A 41 -3.544 0.704 -5.896 1.00 0.00 C ATOM 633 O TYR A 41 -4.554 0.793 -5.213 1.00 0.00 O ATOM 634 CB TYR A 41 -1.798 2.211 -5.039 1.00 0.00 C ATOM 635 CG TYR A 41 -0.739 3.270 -5.268 1.00 0.00 C ATOM 636 CD1 TYR A 41 -1.064 4.615 -5.397 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.600 2.916 -5.335 1.00 0.00 C ATOM 638 CE1 TYR A 41 -0.084 5.569 -5.588 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.582 3.863 -5.520 1.00 0.00 C ATOM 640 CZ TYR A 41 1.237 5.188 -5.646 1.00 0.00 C ATOM 641 OH TYR A 41 2.225 6.138 -5.828 1.00 0.00 O ATOM 0 H TYR A 41 -4.088 3.338 -5.628 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.132 1.749 -7.119 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.409 2.516 -4.190 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.300 1.283 -4.757 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -2.099 4.919 -5.347 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.878 1.877 -5.240 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.353 6.610 -5.691 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.619 3.566 -5.566 1.00 0.00 H new ATOM 0 HH TYR A 41 3.101 5.700 -5.844 1.00 0.00 H new ATOM 651 N LEU A 42 -3.098 -0.404 -6.366 1.00 0.00 N ATOM 652 CA LEU A 42 -3.700 -1.660 -6.076 1.00 0.00 C ATOM 653 C LEU A 42 -2.749 -2.352 -5.152 1.00 0.00 C ATOM 654 O LEU A 42 -1.612 -2.661 -5.537 1.00 0.00 O ATOM 655 CB LEU A 42 -3.888 -2.467 -7.356 1.00 0.00 C ATOM 656 CG LEU A 42 -4.485 -3.862 -7.195 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.851 -3.798 -6.534 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.570 -4.562 -8.543 1.00 0.00 C ATOM 0 H LEU A 42 -2.285 -0.467 -6.978 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.687 -1.545 -5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.528 -1.897 -8.029 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.918 -2.564 -7.845 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.827 -4.441 -6.546 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.253 -4.806 -6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.757 -3.343 -5.548 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.524 -3.199 -7.147 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.998 -5.556 -8.411 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.202 -3.981 -9.215 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.571 -4.651 -8.970 1.00 0.00 H new ATOM 670 N VAL A 43 -3.159 -2.516 -3.942 1.00 0.00 N ATOM 671 CA VAL A 43 -2.313 -3.026 -2.909 1.00 0.00 C ATOM 672 C VAL A 43 -2.995 -4.208 -2.227 1.00 0.00 C ATOM 673 O VAL A 43 -4.211 -4.237 -2.089 1.00 0.00 O ATOM 674 CB VAL A 43 -2.004 -1.892 -1.850 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.441 -0.659 -2.527 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.238 -1.514 -1.032 1.00 0.00 C ATOM 0 H VAL A 43 -4.106 -2.297 -3.633 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.373 -3.359 -3.348 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.260 -2.298 -1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.237 0.106 -1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.516 -0.917 -3.043 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.164 -0.277 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.976 -0.732 -0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.019 -1.150 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.600 -2.390 -0.494 1.00 0.00 H new ATOM 686 N HIS A 44 -2.238 -5.195 -1.859 1.00 0.00 N ATOM 687 CA HIS A 44 -2.792 -6.287 -1.080 1.00 0.00 C ATOM 688 C HIS A 44 -2.077 -6.379 0.208 1.00 0.00 C ATOM 689 O HIS A 44 -0.856 -6.158 0.268 1.00 0.00 O ATOM 690 CB HIS A 44 -2.888 -7.647 -1.804 1.00 0.00 C ATOM 691 CG HIS A 44 -1.632 -8.179 -2.396 1.00 0.00 C ATOM 692 ND1 HIS A 44 -1.440 -8.242 -3.742 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.524 -8.715 -1.829 1.00 0.00 C ATOM 694 CE1 HIS A 44 -0.270 -8.789 -3.993 1.00 0.00 C ATOM 695 NE2 HIS A 44 0.304 -9.082 -2.849 1.00 0.00 N ATOM 0 H HIS A 44 -1.245 -5.278 -2.076 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.839 -6.038 -0.907 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.269 -8.383 -1.096 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.628 -7.557 -2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.333 -8.830 -0.772 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.147 -8.967 -4.973 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.221 -9.514 -2.740 1.00 0.00 H new ATOM 704 N TYR A 45 -2.811 -6.678 1.216 1.00 0.00 N ATOM 705 CA TYR A 45 -2.334 -6.634 2.562 1.00 0.00 C ATOM 706 C TYR A 45 -1.735 -7.948 2.966 1.00 0.00 C ATOM 707 O TYR A 45 -2.102 -9.001 2.441 1.00 0.00 O ATOM 708 CB TYR A 45 -3.487 -6.215 3.484 1.00 0.00 C ATOM 709 CG TYR A 45 -4.148 -4.934 3.000 1.00 0.00 C ATOM 710 CD1 TYR A 45 -3.663 -3.699 3.360 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.227 -4.979 2.133 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.233 -2.543 2.868 1.00 0.00 C ATOM 713 CE2 TYR A 45 -5.810 -3.831 1.646 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.311 -2.616 2.013 1.00 0.00 C ATOM 715 OH TYR A 45 -5.869 -1.462 1.517 1.00 0.00 O ATOM 0 H TYR A 45 -3.785 -6.968 1.133 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.536 -5.896 2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.227 -7.014 3.529 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.111 -6.072 4.497 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.824 -3.633 4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.621 -5.938 1.832 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.834 -1.581 3.153 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.656 -3.892 0.978 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.846 -1.538 1.532 1.00 0.00 H new ATOM 864 N GLU A 54 -6.887 -4.402 -2.753 1.00 0.00 N ATOM 865 CA GLU A 54 -7.741 -3.215 -2.713 1.00 0.00 C ATOM 866 C GLU A 54 -7.063 -2.003 -3.347 1.00 0.00 C ATOM 867 O GLU A 54 -5.843 -1.955 -3.483 1.00 0.00 O ATOM 868 CB GLU A 54 -8.102 -2.965 -1.229 1.00 0.00 C ATOM 869 CG GLU A 54 -8.936 -1.734 -0.913 1.00 0.00 C ATOM 870 CD GLU A 54 -9.372 -1.706 0.532 1.00 0.00 C ATOM 871 OE1 GLU A 54 -8.575 -1.332 1.416 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.542 -2.063 0.801 1.00 0.00 O ATOM 0 HA GLU A 54 -8.645 -3.379 -3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.638 -3.840 -0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.173 -2.898 -0.662 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.358 -0.837 -1.135 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.815 -1.715 -1.558 1.00 0.00 H new ATOM 879 N TRP A 55 -7.879 -1.047 -3.739 1.00 0.00 N ATOM 880 CA TRP A 55 -7.439 0.149 -4.395 1.00 0.00 C ATOM 881 C TRP A 55 -7.444 1.312 -3.447 1.00 0.00 C ATOM 882 O TRP A 55 -8.499 1.708 -2.933 1.00 0.00 O ATOM 883 CB TRP A 55 -8.352 0.462 -5.559 1.00 0.00 C ATOM 884 CG TRP A 55 -8.304 -0.558 -6.636 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.986 -1.740 -6.682 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.519 -0.493 -7.822 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.688 -2.401 -7.844 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.783 -1.655 -8.562 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.619 0.447 -8.332 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.175 -1.908 -9.787 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -6.016 0.196 -9.540 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.295 -0.970 -10.258 1.00 0.00 C ATOM 0 H TRP A 55 -8.889 -1.089 -3.603 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.422 -0.015 -4.751 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.376 0.548 -5.195 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.079 1.432 -5.975 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.659 -2.099 -5.918 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.075 -3.300 -8.130 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.402 1.353 -7.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.388 -2.808 -10.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.314 0.912 -9.942 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.805 -1.135 -11.206 1.00 0.00 H new ATOM 903 N VAL A 56 -6.297 1.854 -3.224 1.00 0.00 N ATOM 904 CA VAL A 56 -6.136 2.992 -2.366 1.00 0.00 C ATOM 905 C VAL A 56 -5.497 4.108 -3.165 1.00 0.00 C ATOM 906 O VAL A 56 -4.973 3.873 -4.249 1.00 0.00 O ATOM 907 CB VAL A 56 -5.285 2.666 -1.096 1.00 0.00 C ATOM 908 CG1 VAL A 56 -5.926 1.538 -0.310 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.849 2.309 -1.461 1.00 0.00 C ATOM 0 H VAL A 56 -5.426 1.519 -3.636 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.118 3.297 -2.005 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.256 3.561 -0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.323 1.321 0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.928 1.834 -0.001 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -5.987 0.648 -0.936 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.287 2.088 -0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.846 1.434 -2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.386 3.149 -1.979 1.00 0.00 H new ATOM 919 N LYS A 57 -5.542 5.291 -2.659 1.00 0.00 N ATOM 920 CA LYS A 57 -4.996 6.416 -3.362 1.00 0.00 C ATOM 921 C LYS A 57 -3.649 6.779 -2.725 1.00 0.00 C ATOM 922 O LYS A 57 -3.371 6.360 -1.597 1.00 0.00 O ATOM 923 CB LYS A 57 -5.984 7.566 -3.273 1.00 0.00 C ATOM 924 CG LYS A 57 -5.747 8.701 -4.243 1.00 0.00 C ATOM 925 CD LYS A 57 -6.752 9.803 -3.977 1.00 0.00 C ATOM 926 CE LYS A 57 -6.608 10.949 -4.940 1.00 0.00 C ATOM 927 NZ LYS A 57 -7.609 11.992 -4.683 1.00 0.00 N ATOM 0 H LYS A 57 -5.954 5.513 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.829 6.187 -4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.988 7.174 -3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.960 7.966 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.732 9.084 -4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.843 8.345 -5.269 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.761 9.397 -4.047 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.626 10.169 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.608 11.374 -4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.714 10.584 -5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.484 12.769 -5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.563 11.591 -4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.490 12.356 -3.716 1.00 0.00 H new ATOM 941 N ALA A 58 -2.853 7.585 -3.415 1.00 0.00 N ATOM 942 CA ALA A 58 -1.496 7.940 -2.992 1.00 0.00 C ATOM 943 C ALA A 58 -1.456 8.628 -1.624 1.00 0.00 C ATOM 944 O ALA A 58 -0.545 8.399 -0.823 1.00 0.00 O ATOM 945 CB ALA A 58 -0.836 8.807 -4.048 1.00 0.00 C ATOM 0 H ALA A 58 -3.131 8.018 -4.296 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.940 7.009 -2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.173 9.067 -3.727 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.787 8.260 -4.990 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.419 9.718 -4.187 1.00 0.00 H new ATOM 951 N ASP A 59 -2.460 9.440 -1.347 1.00 0.00 N ATOM 952 CA ASP A 59 -2.545 10.158 -0.055 1.00 0.00 C ATOM 953 C ASP A 59 -2.937 9.244 1.089 1.00 0.00 C ATOM 954 O ASP A 59 -2.927 9.642 2.242 1.00 0.00 O ATOM 955 CB ASP A 59 -3.500 11.363 -0.094 1.00 0.00 C ATOM 956 CG ASP A 59 -2.963 12.541 -0.866 1.00 0.00 C ATOM 957 OD1 ASP A 59 -1.891 13.064 -0.508 1.00 0.00 O ATOM 958 OD2 ASP A 59 -3.613 12.973 -1.859 1.00 0.00 O ATOM 0 H ASP A 59 -3.233 9.629 -1.986 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.536 10.532 0.121 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.446 11.051 -0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.715 11.677 0.927 1.00 0.00 H new ATOM 963 N ARG A 60 -3.267 8.024 0.775 1.00 0.00 N ATOM 964 CA ARG A 60 -3.678 7.069 1.777 1.00 0.00 C ATOM 965 C ARG A 60 -2.580 6.064 2.064 1.00 0.00 C ATOM 966 O ARG A 60 -2.799 5.064 2.737 1.00 0.00 O ATOM 967 CB ARG A 60 -4.958 6.351 1.343 1.00 0.00 C ATOM 968 CG ARG A 60 -6.218 7.210 1.397 1.00 0.00 C ATOM 969 CD ARG A 60 -6.411 7.788 2.791 1.00 0.00 C ATOM 970 NE ARG A 60 -7.819 7.980 3.126 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.427 9.165 3.316 1.00 0.00 C ATOM 972 NH1 ARG A 60 -7.736 10.301 3.270 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.722 9.207 3.587 1.00 0.00 N ATOM 0 H ARG A 60 -3.261 7.659 -0.178 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.879 7.618 2.697 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.827 5.986 0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.102 5.477 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.146 8.018 0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -7.086 6.610 1.122 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.954 7.122 3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.891 8.743 2.860 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.392 7.142 3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -6.732 10.281 3.089 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.210 11.192 3.416 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.258 8.342 3.652 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.184 10.105 3.731 1.00 0.00 H new ATOM 987 N ILE A 61 -1.403 6.337 1.576 1.00 0.00 N ATOM 988 CA ILE A 61 -0.305 5.442 1.744 1.00 0.00 C ATOM 989 C ILE A 61 0.821 6.126 2.503 1.00 0.00 C ATOM 990 O ILE A 61 1.112 7.310 2.272 1.00 0.00 O ATOM 991 CB ILE A 61 0.212 4.966 0.360 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.917 4.290 -0.413 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.387 4.018 0.510 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.515 3.781 -1.765 1.00 0.00 C ATOM 0 H ILE A 61 -1.183 7.185 1.053 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.645 4.579 2.316 1.00 0.00 H new ATOM 0 HB ILE A 61 0.554 5.839 -0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.299 3.458 0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.736 4.999 -0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.727 3.702 -0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.200 4.526 1.029 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.079 3.145 1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.374 3.315 -2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.161 4.611 -2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.282 3.046 -1.655 1.00 0.00 H new ATOM 1006 N ILE A 62 1.425 5.403 3.408 1.00 0.00 N ATOM 1007 CA ILE A 62 2.577 5.875 4.108 1.00 0.00 C ATOM 1008 C ILE A 62 3.730 5.080 3.568 1.00 0.00 C ATOM 1009 O ILE A 62 3.766 3.850 3.718 1.00 0.00 O ATOM 1010 CB ILE A 62 2.552 5.654 5.667 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.270 6.167 6.346 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.766 6.313 6.313 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.083 5.230 6.274 1.00 0.00 C ATOM 0 H ILE A 62 1.126 4.466 3.678 1.00 0.00 H new ATOM 0 HA ILE A 62 2.636 6.953 3.957 1.00 0.00 H new ATOM 0 HB ILE A 62 2.577 4.575 5.816 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.489 6.370 7.394 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.991 7.117 5.889 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.737 6.153 7.391 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.677 5.875 5.906 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.753 7.383 6.105 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.769 5.683 6.781 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.172 5.045 5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.334 4.287 6.759 1.00 0.00 H new ATOM 1025 N TRP A 63 4.623 5.737 2.909 1.00 0.00 N ATOM 1026 CA TRP A 63 5.771 5.083 2.363 1.00 0.00 C ATOM 1027 C TRP A 63 6.830 4.964 3.443 1.00 0.00 C ATOM 1028 O TRP A 63 7.295 5.990 3.969 1.00 0.00 O ATOM 1029 CB TRP A 63 6.292 5.855 1.148 1.00 0.00 C ATOM 1030 CG TRP A 63 5.322 5.857 -0.003 1.00 0.00 C ATOM 1031 CD1 TRP A 63 4.294 6.730 -0.218 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.292 4.931 -1.090 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.632 6.400 -1.371 1.00 0.00 N ATOM 1034 CE2 TRP A 63 4.224 5.299 -1.925 1.00 0.00 C ATOM 1035 CE3 TRP A 63 6.067 3.826 -1.439 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.911 4.598 -3.083 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.755 3.129 -2.591 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.687 3.519 -3.400 1.00 0.00 C ATOM 0 H TRP A 63 4.581 6.741 2.732 1.00 0.00 H new ATOM 0 HA TRP A 63 5.504 4.082 2.023 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.504 6.884 1.440 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.235 5.416 0.822 1.00 0.00 H new ATOM 0 HD1 TRP A 63 4.040 7.559 0.426 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.827 6.896 -1.754 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.897 3.520 -0.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 3.084 4.895 -3.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 6.347 2.269 -2.869 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.469 2.956 -4.296 1.00 0.00 H new ATOM 1049 N PRO A 64 7.183 3.724 3.854 1.00 0.00 N ATOM 1050 CA PRO A 64 8.180 3.510 4.888 1.00 0.00 C ATOM 1051 C PRO A 64 9.527 4.050 4.463 1.00 0.00 C ATOM 1052 O PRO A 64 10.121 3.608 3.455 1.00 0.00 O ATOM 1053 CB PRO A 64 8.237 1.983 5.051 1.00 0.00 C ATOM 1054 CG PRO A 64 6.963 1.497 4.464 1.00 0.00 C ATOM 1055 CD PRO A 64 6.638 2.450 3.356 1.00 0.00 C ATOM 0 HA PRO A 64 7.927 4.022 5.816 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.099 1.561 4.534 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.324 1.699 6.100 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.069 0.480 4.087 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.169 1.480 5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.102 2.151 2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.565 2.511 3.177 1.00 0.00 H new