USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 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 -21:sc= 0.445 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+ 139:sc= -0.46 (180deg=-2.9!) 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+ -162:sc= -0.0466 (180deg=-0.376) USER MOD Single : A 25 TYR OH : rot 180:sc= -2.67! USER MOD Single : A 28 SER OG : rot 180:sc= -0.697 USER MOD Single : A 30 LYS NZ :NH3+ -163:sc= -0.046 (180deg=-0.318) USER MOD Single : A 31 SER OG : rot -17:sc= 0.898 USER MOD Single : A 32 THR OG1 : rot -108:sc= 0.484 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 -47:sc= 0.364 USER MOD Single : A 57 LYS NZ :NH3+ 174:sc= 1.2 (180deg=0.867) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.186 -2.266 -7.105 1.00 0.00 N ATOM 107 CA THR A 8 5.469 -3.456 -6.781 1.00 0.00 C ATOM 108 C THR A 8 6.303 -4.359 -5.868 1.00 0.00 C ATOM 109 O THR A 8 7.529 -4.468 -6.026 1.00 0.00 O ATOM 110 CB THR A 8 5.075 -4.170 -8.078 1.00 0.00 C ATOM 111 OG1 THR A 8 6.194 -4.134 -8.986 1.00 0.00 O ATOM 112 CG2 THR A 8 3.888 -3.477 -8.720 1.00 0.00 C ATOM 0 HA THR A 8 4.562 -3.202 -6.233 1.00 0.00 H new ATOM 0 HB THR A 8 4.802 -5.201 -7.853 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.796 -3.402 -8.735 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.619 -3.995 -9.641 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.042 -3.494 -8.033 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.150 -2.444 -8.948 1.00 0.00 H new ATOM 120 N GLY A 9 5.658 -4.940 -4.884 1.00 0.00 N ATOM 121 CA GLY A 9 6.346 -5.788 -3.939 1.00 0.00 C ATOM 122 C GLY A 9 6.766 -5.025 -2.698 1.00 0.00 C ATOM 123 O GLY A 9 7.070 -5.622 -1.662 1.00 0.00 O ATOM 0 H GLY A 9 4.657 -4.841 -4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.697 -6.616 -3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.226 -6.222 -4.414 1.00 0.00 H new ATOM 127 N THR A 10 6.790 -3.709 -2.805 1.00 0.00 N ATOM 128 CA THR A 10 7.158 -2.848 -1.703 1.00 0.00 C ATOM 129 C THR A 10 6.096 -2.924 -0.622 1.00 0.00 C ATOM 130 O THR A 10 4.907 -2.719 -0.896 1.00 0.00 O ATOM 131 CB THR A 10 7.270 -1.398 -2.184 1.00 0.00 C ATOM 132 OG1 THR A 10 8.123 -1.349 -3.338 1.00 0.00 O ATOM 133 CG2 THR A 10 7.826 -0.478 -1.102 1.00 0.00 C ATOM 0 H THR A 10 6.554 -3.209 -3.662 1.00 0.00 H new ATOM 0 HA THR A 10 8.119 -3.176 -1.307 1.00 0.00 H new ATOM 0 HB THR A 10 6.268 -1.048 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.197 -0.423 -3.651 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.888 0.540 -1.487 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.168 -0.498 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.820 -0.817 -0.811 1.00 0.00 H new ATOM 141 N LYS A 11 6.517 -3.243 0.566 1.00 0.00 N ATOM 142 CA LYS A 11 5.621 -3.347 1.682 1.00 0.00 C ATOM 143 C LYS A 11 5.489 -1.994 2.338 1.00 0.00 C ATOM 144 O LYS A 11 6.439 -1.462 2.916 1.00 0.00 O ATOM 145 CB LYS A 11 6.073 -4.437 2.659 1.00 0.00 C ATOM 146 CG LYS A 11 6.165 -5.808 1.998 1.00 0.00 C ATOM 147 CD LYS A 11 6.599 -6.894 2.960 1.00 0.00 C ATOM 148 CE LYS A 11 6.664 -8.243 2.252 1.00 0.00 C ATOM 149 NZ LYS A 11 7.104 -9.334 3.138 1.00 0.00 N ATOM 0 H LYS A 11 7.493 -3.439 0.790 1.00 0.00 H new ATOM 0 HA LYS A 11 4.635 -3.652 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.046 -4.170 3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.374 -4.485 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.194 -6.069 1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.871 -5.760 1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.576 -6.649 3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.900 -6.949 3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.681 -8.484 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.347 -8.171 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.129 -10.226 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.054 -9.122 3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.439 -9.425 3.933 1.00 0.00 H new ATOM 163 N VAL A 12 4.326 -1.429 2.188 1.00 0.00 N ATOM 164 CA VAL A 12 4.028 -0.103 2.642 1.00 0.00 C ATOM 165 C VAL A 12 2.970 -0.141 3.739 1.00 0.00 C ATOM 166 O VAL A 12 2.472 -1.221 4.127 1.00 0.00 O ATOM 167 CB VAL A 12 3.492 0.776 1.470 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.522 0.889 0.356 1.00 0.00 C ATOM 169 CG2 VAL A 12 2.184 0.205 0.920 1.00 0.00 C ATOM 0 H VAL A 12 3.538 -1.891 1.734 1.00 0.00 H new ATOM 0 HA VAL A 12 4.951 0.327 3.030 1.00 0.00 H new ATOM 0 HB VAL A 12 3.301 1.774 1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.122 1.507 -0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.432 1.345 0.746 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.751 -0.104 -0.030 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.828 0.833 0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.355 -0.806 0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.436 0.181 1.712 1.00 0.00 H new ATOM 179 N LYS A 13 2.625 1.010 4.212 1.00 0.00 N ATOM 180 CA LYS A 13 1.611 1.175 5.191 1.00 0.00 C ATOM 181 C LYS A 13 0.444 1.894 4.498 1.00 0.00 C ATOM 182 O LYS A 13 0.676 2.784 3.695 1.00 0.00 O ATOM 183 CB LYS A 13 2.185 2.025 6.310 1.00 0.00 C ATOM 184 CG LYS A 13 2.212 1.395 7.684 1.00 0.00 C ATOM 185 CD LYS A 13 0.830 1.097 8.163 1.00 0.00 C ATOM 186 CE LYS A 13 0.754 0.962 9.667 1.00 0.00 C ATOM 187 NZ LYS A 13 1.596 -0.124 10.226 1.00 0.00 N ATOM 0 H LYS A 13 3.056 1.886 3.917 1.00 0.00 H new ATOM 0 HA LYS A 13 1.266 0.230 5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.204 2.302 6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.609 2.948 6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.797 0.476 7.655 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.707 2.066 8.386 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.158 1.891 7.838 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.480 0.174 7.701 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.053 1.907 10.120 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.283 0.785 9.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.053 0.206 11.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.001 -0.951 10.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.325 -0.389 9.533 1.00 0.00 H new ATOM 201 N VAL A 14 -0.779 1.499 4.765 1.00 0.00 N ATOM 202 CA VAL A 14 -1.946 2.079 4.077 1.00 0.00 C ATOM 203 C VAL A 14 -3.012 2.504 5.092 1.00 0.00 C ATOM 204 O VAL A 14 -3.286 1.780 6.030 1.00 0.00 O ATOM 205 CB VAL A 14 -2.574 1.044 3.078 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.786 1.620 2.366 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.549 0.567 2.056 1.00 0.00 C ATOM 0 H VAL A 14 -1.008 0.780 5.451 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.604 2.952 3.522 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.898 0.189 3.671 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.194 0.876 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.544 1.893 3.100 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.491 2.506 1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.016 -0.149 1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.181 1.419 1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.716 0.089 2.572 1.00 0.00 H new ATOM 217 N LYS A 15 -3.612 3.663 4.894 1.00 0.00 N ATOM 218 CA LYS A 15 -4.657 4.150 5.794 1.00 0.00 C ATOM 219 C LYS A 15 -5.992 4.068 5.097 1.00 0.00 C ATOM 220 O LYS A 15 -6.274 4.863 4.224 1.00 0.00 O ATOM 221 CB LYS A 15 -4.405 5.608 6.193 1.00 0.00 C ATOM 222 CG LYS A 15 -3.112 5.828 6.926 1.00 0.00 C ATOM 223 CD LYS A 15 -2.973 7.244 7.488 1.00 0.00 C ATOM 224 CE LYS A 15 -3.005 8.325 6.411 1.00 0.00 C ATOM 225 NZ LYS A 15 -2.810 9.672 6.993 1.00 0.00 N ATOM 0 H LYS A 15 -3.398 4.290 4.119 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.650 3.531 6.691 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.411 6.226 5.295 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.229 5.950 6.820 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.038 5.111 7.743 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.280 5.629 6.251 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.778 7.426 8.200 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.036 7.318 8.040 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.227 8.129 5.673 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.959 8.289 5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.837 10.385 6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.567 9.867 7.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.889 9.712 7.474 1.00 0.00 H new ATOM 239 N TYR A 16 -6.814 3.134 5.472 1.00 0.00 N ATOM 240 CA TYR A 16 -8.052 2.944 4.762 1.00 0.00 C ATOM 241 C TYR A 16 -9.218 2.670 5.702 1.00 0.00 C ATOM 242 O TYR A 16 -9.242 1.678 6.440 1.00 0.00 O ATOM 243 CB TYR A 16 -7.885 1.827 3.713 1.00 0.00 C ATOM 244 CG TYR A 16 -9.111 1.525 2.858 1.00 0.00 C ATOM 245 CD1 TYR A 16 -9.400 2.284 1.730 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.956 0.464 3.163 1.00 0.00 C ATOM 247 CE1 TYR A 16 -10.493 1.995 0.935 1.00 0.00 C ATOM 248 CE2 TYR A 16 -11.048 0.173 2.379 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.315 0.938 1.266 1.00 0.00 C ATOM 250 OH TYR A 16 -12.407 0.637 0.472 1.00 0.00 O ATOM 0 H TYR A 16 -6.657 2.498 6.254 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.295 3.872 4.245 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.062 2.098 3.051 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.592 0.912 4.228 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.759 3.114 1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.751 -0.143 4.032 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.702 2.593 0.060 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.694 -0.653 2.636 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.880 -0.136 0.845 1.00 0.00 H new ATOM 351 N LYS A 23 -9.049 2.453 9.681 1.00 0.00 N ATOM 352 CA LYS A 23 -8.000 1.612 10.181 1.00 0.00 C ATOM 353 C LYS A 23 -6.807 1.659 9.276 1.00 0.00 C ATOM 354 O LYS A 23 -6.916 2.039 8.111 1.00 0.00 O ATOM 355 CB LYS A 23 -8.468 0.191 10.490 1.00 0.00 C ATOM 356 CG LYS A 23 -9.307 -0.467 9.454 1.00 0.00 C ATOM 357 CD LYS A 23 -9.710 -1.809 9.980 1.00 0.00 C ATOM 358 CE LYS A 23 -10.748 -2.476 9.120 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.009 -1.701 9.050 1.00 0.00 N ATOM 0 HA LYS A 23 -7.690 2.014 11.146 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.588 -0.429 10.662 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.031 0.212 11.423 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.187 0.137 9.234 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.751 -0.572 8.522 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.830 -2.449 10.045 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.098 -1.697 10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.351 -2.609 8.114 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.958 -3.470 9.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.777 -2.318 8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.244 -1.334 9.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.892 -0.906 8.389 1.00 0.00 H new ATOM 373 N ILE A 24 -5.671 1.341 9.807 1.00 0.00 N ATOM 374 CA ILE A 24 -4.457 1.443 9.060 1.00 0.00 C ATOM 375 C ILE A 24 -3.876 0.040 8.897 1.00 0.00 C ATOM 376 O ILE A 24 -3.695 -0.676 9.884 1.00 0.00 O ATOM 377 CB ILE A 24 -3.406 2.417 9.741 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.986 3.830 10.048 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.192 2.580 8.863 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.888 3.927 11.276 1.00 0.00 C ATOM 0 H ILE A 24 -5.557 1.006 10.763 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.680 1.877 8.085 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.139 1.950 10.689 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.155 4.523 10.176 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.551 4.167 9.179 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.482 3.251 9.345 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.724 1.608 8.705 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.491 2.998 7.902 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.234 4.954 11.393 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.746 3.267 11.150 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.329 3.629 12.163 1.00 0.00 H new ATOM 392 N TYR A 25 -3.614 -0.346 7.673 1.00 0.00 N ATOM 393 CA TYR A 25 -3.146 -1.682 7.355 1.00 0.00 C ATOM 394 C TYR A 25 -1.713 -1.636 6.877 1.00 0.00 C ATOM 395 O TYR A 25 -1.193 -0.576 6.536 1.00 0.00 O ATOM 396 CB TYR A 25 -3.930 -2.284 6.204 1.00 0.00 C ATOM 397 CG TYR A 25 -5.430 -2.288 6.296 1.00 0.00 C ATOM 398 CD1 TYR A 25 -6.110 -3.187 7.106 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.169 -1.423 5.510 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.492 -3.207 7.127 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.533 -1.452 5.518 1.00 0.00 C ATOM 402 CZ TYR A 25 -8.191 -2.334 6.318 1.00 0.00 C ATOM 403 OH TYR A 25 -9.565 -2.358 6.295 1.00 0.00 O ATOM 0 H TYR A 25 -3.719 0.260 6.859 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.262 -2.271 8.265 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.653 -1.749 5.296 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.601 -3.316 6.079 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.555 -3.876 7.725 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.657 -0.712 4.879 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.019 -3.898 7.769 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.091 -0.774 4.889 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.894 -1.677 5.672 1.00 0.00 H new ATOM 413 N GLU A 26 -1.099 -2.781 6.844 1.00 0.00 N ATOM 414 CA GLU A 26 0.219 -2.959 6.281 1.00 0.00 C ATOM 415 C GLU A 26 0.046 -3.802 5.017 1.00 0.00 C ATOM 416 O GLU A 26 -0.592 -4.865 5.062 1.00 0.00 O ATOM 417 CB GLU A 26 1.105 -3.653 7.312 1.00 0.00 C ATOM 418 CG GLU A 26 1.213 -2.833 8.580 1.00 0.00 C ATOM 419 CD GLU A 26 1.959 -3.503 9.694 1.00 0.00 C ATOM 420 OE1 GLU A 26 1.379 -4.362 10.363 1.00 0.00 O ATOM 421 OE2 GLU A 26 3.113 -3.127 9.956 1.00 0.00 O ATOM 0 H GLU A 26 -1.504 -3.641 7.214 1.00 0.00 H new ATOM 0 HA GLU A 26 0.696 -2.013 6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.695 -4.636 7.545 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.099 -3.813 6.893 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.706 -1.889 8.346 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.209 -2.591 8.927 1.00 0.00 H new ATOM 428 N ALA A 27 0.555 -3.334 3.904 1.00 0.00 N ATOM 429 CA ALA A 27 0.308 -3.986 2.628 1.00 0.00 C ATOM 430 C ALA A 27 1.515 -3.893 1.719 1.00 0.00 C ATOM 431 O ALA A 27 2.537 -3.402 2.103 1.00 0.00 O ATOM 432 CB ALA A 27 -0.907 -3.354 1.952 1.00 0.00 C ATOM 0 H ALA A 27 1.144 -2.503 3.849 1.00 0.00 H new ATOM 0 HA ALA A 27 0.112 -5.041 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.088 -3.846 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.781 -3.471 2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.720 -2.293 1.785 1.00 0.00 H new ATOM 438 N SER A 28 1.393 -4.415 0.544 1.00 0.00 N ATOM 439 CA SER A 28 2.411 -4.347 -0.464 1.00 0.00 C ATOM 440 C SER A 28 1.806 -3.710 -1.704 1.00 0.00 C ATOM 441 O SER A 28 0.600 -3.737 -1.868 1.00 0.00 O ATOM 442 CB SER A 28 2.887 -5.760 -0.781 1.00 0.00 C ATOM 443 OG SER A 28 3.254 -6.434 0.418 1.00 0.00 O ATOM 0 H SER A 28 0.558 -4.918 0.244 1.00 0.00 H new ATOM 0 HA SER A 28 3.260 -3.755 -0.122 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.097 -6.312 -1.290 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.738 -5.721 -1.461 1.00 0.00 H new ATOM 0 HG SER A 28 3.557 -7.341 0.204 1.00 0.00 H new ATOM 449 N ILE A 29 2.604 -3.111 -2.537 1.00 0.00 N ATOM 450 CA ILE A 29 2.082 -2.531 -3.758 1.00 0.00 C ATOM 451 C ILE A 29 1.944 -3.615 -4.826 1.00 0.00 C ATOM 452 O ILE A 29 2.899 -4.351 -5.109 1.00 0.00 O ATOM 453 CB ILE A 29 2.949 -1.350 -4.265 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.063 -0.266 -3.174 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.381 -0.756 -5.558 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.723 0.290 -2.700 1.00 0.00 C ATOM 0 H ILE A 29 3.610 -3.007 -2.404 1.00 0.00 H new ATOM 0 HA ILE A 29 1.097 -2.118 -3.540 1.00 0.00 H new ATOM 0 HB ILE A 29 3.945 -1.733 -4.487 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.594 -0.683 -2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.669 0.555 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.012 0.070 -5.887 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.356 -1.524 -6.331 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.370 -0.391 -5.377 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.893 1.046 -1.934 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.197 0.739 -3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.120 -0.518 -2.285 1.00 0.00 H new ATOM 468 N LYS A 30 0.755 -3.720 -5.372 1.00 0.00 N ATOM 469 CA LYS A 30 0.408 -4.735 -6.345 1.00 0.00 C ATOM 470 C LYS A 30 0.408 -4.154 -7.770 1.00 0.00 C ATOM 471 O LYS A 30 0.937 -4.766 -8.699 1.00 0.00 O ATOM 472 CB LYS A 30 -0.976 -5.307 -5.977 1.00 0.00 C ATOM 473 CG LYS A 30 -1.540 -6.363 -6.905 1.00 0.00 C ATOM 474 CD LYS A 30 -0.682 -7.607 -6.952 1.00 0.00 C ATOM 475 CE LYS A 30 -1.349 -8.678 -7.783 1.00 0.00 C ATOM 476 NZ LYS A 30 -2.578 -9.194 -7.143 1.00 0.00 N ATOM 0 H LYS A 30 -0.016 -3.090 -5.149 1.00 0.00 H new ATOM 0 HA LYS A 30 1.150 -5.533 -6.328 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.914 -5.731 -4.975 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.685 -4.481 -5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.545 -6.630 -6.579 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.631 -5.949 -7.909 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.294 -7.367 -7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.511 -7.977 -5.941 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.595 -8.274 -8.765 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.651 -9.500 -7.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.842 -10.100 -7.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.407 -9.336 -6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.350 -8.509 -7.272 1.00 0.00 H new ATOM 490 N SER A 31 -0.208 -2.995 -7.948 1.00 0.00 N ATOM 491 CA SER A 31 -0.267 -2.310 -9.250 1.00 0.00 C ATOM 492 C SER A 31 -0.586 -0.831 -9.011 1.00 0.00 C ATOM 493 O SER A 31 -0.858 -0.439 -7.868 1.00 0.00 O ATOM 494 CB SER A 31 -1.358 -2.940 -10.157 1.00 0.00 C ATOM 495 OG SER A 31 -1.139 -4.340 -10.367 1.00 0.00 O ATOM 0 H SER A 31 -0.685 -2.494 -7.198 1.00 0.00 H new ATOM 0 HA SER A 31 0.694 -2.414 -9.753 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.338 -2.790 -9.703 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.371 -2.427 -11.119 1.00 0.00 H new ATOM 0 HG SER A 31 -0.217 -4.567 -10.126 1.00 0.00 H new ATOM 501 N THR A 32 -0.509 -0.006 -10.035 1.00 0.00 N ATOM 502 CA THR A 32 -0.887 1.397 -9.924 1.00 0.00 C ATOM 503 C THR A 32 -1.373 1.875 -11.282 1.00 0.00 C ATOM 504 O THR A 32 -0.868 1.425 -12.316 1.00 0.00 O ATOM 505 CB THR A 32 0.306 2.276 -9.521 1.00 0.00 C ATOM 506 OG1 THR A 32 1.087 1.610 -8.531 1.00 0.00 O ATOM 507 CG2 THR A 32 -0.191 3.551 -8.909 1.00 0.00 C ATOM 0 H THR A 32 -0.186 -0.281 -10.963 1.00 0.00 H new ATOM 0 HA THR A 32 -1.660 1.479 -9.160 1.00 0.00 H new ATOM 0 HB THR A 32 0.901 2.476 -10.412 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.961 2.050 -7.664 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.658 4.173 -8.624 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.806 4.086 -9.632 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.786 3.322 -8.025 1.00 0.00 H new ATOM 515 N GLU A 33 -2.330 2.750 -11.280 1.00 0.00 N ATOM 516 CA GLU A 33 -2.855 3.315 -12.488 1.00 0.00 C ATOM 517 C GLU A 33 -3.439 4.659 -12.217 1.00 0.00 C ATOM 518 O GLU A 33 -3.652 5.016 -11.082 1.00 0.00 O ATOM 519 CB GLU A 33 -3.879 2.415 -13.122 1.00 0.00 C ATOM 520 CG GLU A 33 -5.140 2.157 -12.316 1.00 0.00 C ATOM 521 CD GLU A 33 -6.119 1.272 -13.061 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.831 0.081 -13.258 1.00 0.00 O ATOM 523 OE2 GLU A 33 -7.208 1.754 -13.461 1.00 0.00 O ATOM 0 H GLU A 33 -2.775 3.097 -10.431 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.030 3.421 -13.192 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.168 2.847 -14.080 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.407 1.456 -13.334 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.875 1.687 -11.369 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.619 3.107 -12.078 1.00 0.00 H new ATOM 530 N ILE A 34 -3.676 5.401 -13.241 1.00 0.00 N ATOM 531 CA ILE A 34 -4.211 6.722 -13.095 1.00 0.00 C ATOM 532 C ILE A 34 -5.615 6.709 -13.636 1.00 0.00 C ATOM 533 O ILE A 34 -5.843 6.277 -14.768 1.00 0.00 O ATOM 534 CB ILE A 34 -3.367 7.819 -13.846 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.926 7.968 -13.292 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.066 9.176 -13.797 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.024 6.761 -13.464 1.00 0.00 C ATOM 0 H ILE A 34 -3.507 5.116 -14.206 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.184 6.986 -12.038 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.290 7.476 -14.878 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.456 8.822 -13.780 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.988 8.203 -12.229 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.462 9.916 -14.323 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.043 9.099 -14.274 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.193 9.483 -12.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.043 6.977 -13.041 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.460 5.905 -12.950 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.920 6.533 -14.525 1.00 0.00 H new ATOM 549 N ASP A 35 -6.543 7.143 -12.853 1.00 0.00 N ATOM 550 CA ASP A 35 -7.912 7.159 -13.284 1.00 0.00 C ATOM 551 C ASP A 35 -8.449 8.545 -13.083 1.00 0.00 C ATOM 552 O ASP A 35 -8.729 8.954 -11.949 1.00 0.00 O ATOM 553 CB ASP A 35 -8.746 6.152 -12.477 1.00 0.00 C ATOM 554 CG ASP A 35 -10.092 5.823 -13.105 1.00 0.00 C ATOM 555 OD1 ASP A 35 -11.019 6.688 -13.131 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.274 4.656 -13.535 1.00 0.00 O ATOM 0 H ASP A 35 -6.385 7.493 -11.908 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.970 6.877 -14.335 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.175 5.231 -12.363 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.911 6.551 -11.476 1.00 0.00 H new ATOM 561 N ASP A 36 -8.553 9.273 -14.176 1.00 0.00 N ATOM 562 CA ASP A 36 -9.080 10.639 -14.203 1.00 0.00 C ATOM 563 C ASP A 36 -8.294 11.567 -13.263 1.00 0.00 C ATOM 564 O ASP A 36 -8.769 11.936 -12.179 1.00 0.00 O ATOM 565 CB ASP A 36 -10.583 10.685 -13.889 1.00 0.00 C ATOM 566 CG ASP A 36 -11.257 12.000 -14.234 1.00 0.00 C ATOM 567 OD1 ASP A 36 -10.848 13.067 -13.732 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.217 11.969 -15.036 1.00 0.00 O ATOM 0 H ASP A 36 -8.270 8.932 -15.095 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.949 11.004 -15.222 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.080 9.882 -14.434 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.726 10.485 -12.827 1.00 0.00 H new ATOM 573 N GLY A 37 -7.040 11.774 -13.593 1.00 0.00 N ATOM 574 CA GLY A 37 -6.214 12.737 -12.881 1.00 0.00 C ATOM 575 C GLY A 37 -5.556 12.218 -11.610 1.00 0.00 C ATOM 576 O GLY A 37 -4.490 12.706 -11.230 1.00 0.00 O ATOM 0 H GLY A 37 -6.563 11.289 -14.353 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.434 13.090 -13.556 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.829 13.600 -12.625 1.00 0.00 H new ATOM 580 N GLU A 38 -6.144 11.233 -10.974 1.00 0.00 N ATOM 581 CA GLU A 38 -5.609 10.724 -9.725 1.00 0.00 C ATOM 582 C GLU A 38 -5.004 9.364 -9.920 1.00 0.00 C ATOM 583 O GLU A 38 -5.490 8.558 -10.723 1.00 0.00 O ATOM 584 CB GLU A 38 -6.682 10.702 -8.617 1.00 0.00 C ATOM 585 CG GLU A 38 -7.933 9.906 -8.959 1.00 0.00 C ATOM 586 CD GLU A 38 -8.949 9.878 -7.838 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.593 10.907 -7.578 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.175 8.810 -7.237 1.00 0.00 O ATOM 0 H GLU A 38 -6.992 10.766 -11.296 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.821 11.403 -9.400 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.241 10.287 -7.711 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.971 11.728 -8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.395 10.333 -9.849 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.648 8.884 -9.208 1.00 0.00 H new ATOM 595 N VAL A 39 -3.946 9.113 -9.210 1.00 0.00 N ATOM 596 CA VAL A 39 -3.267 7.871 -9.317 1.00 0.00 C ATOM 597 C VAL A 39 -3.685 6.947 -8.183 1.00 0.00 C ATOM 598 O VAL A 39 -3.588 7.278 -6.986 1.00 0.00 O ATOM 599 CB VAL A 39 -1.720 8.044 -9.440 1.00 0.00 C ATOM 600 CG1 VAL A 39 -1.138 8.770 -8.248 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.029 6.704 -9.692 1.00 0.00 C ATOM 0 H VAL A 39 -3.535 9.766 -8.543 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.566 7.395 -10.251 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.529 8.673 -10.310 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.060 8.869 -8.373 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.587 9.760 -8.170 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.347 8.204 -7.340 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.047 6.859 -9.773 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.237 6.026 -8.864 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.404 6.270 -10.619 1.00 0.00 H new ATOM 611 N LEU A 40 -4.202 5.829 -8.580 1.00 0.00 N ATOM 612 CA LEU A 40 -4.726 4.848 -7.708 1.00 0.00 C ATOM 613 C LEU A 40 -3.819 3.663 -7.681 1.00 0.00 C ATOM 614 O LEU A 40 -3.311 3.211 -8.708 1.00 0.00 O ATOM 615 CB LEU A 40 -6.110 4.420 -8.167 1.00 0.00 C ATOM 616 CG LEU A 40 -7.149 5.528 -8.266 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.474 4.965 -8.740 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.301 6.230 -6.923 1.00 0.00 C ATOM 0 H LEU A 40 -4.270 5.571 -9.565 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.801 5.272 -6.707 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.017 3.947 -9.144 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.481 3.660 -7.479 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.813 6.264 -8.997 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.208 5.768 -8.806 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.345 4.509 -9.722 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.823 4.212 -8.033 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.047 7.020 -7.008 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.620 5.509 -6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.345 6.664 -6.629 1.00 0.00 H new ATOM 630 N TYR A 41 -3.636 3.178 -6.535 1.00 0.00 N ATOM 631 CA TYR A 41 -2.797 2.080 -6.259 1.00 0.00 C ATOM 632 C TYR A 41 -3.617 0.894 -5.916 1.00 0.00 C ATOM 633 O TYR A 41 -4.674 1.007 -5.297 1.00 0.00 O ATOM 634 CB TYR A 41 -1.871 2.388 -5.078 1.00 0.00 C ATOM 635 CG TYR A 41 -0.738 3.320 -5.386 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.938 4.680 -5.587 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.549 2.832 -5.462 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.126 5.517 -5.861 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.606 3.656 -5.735 1.00 0.00 C ATOM 640 CZ TYR A 41 1.397 4.993 -5.932 1.00 0.00 C ATOM 641 OH TYR A 41 2.468 5.813 -6.204 1.00 0.00 O ATOM 0 H TYR A 41 -4.092 3.552 -5.703 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.197 1.882 -7.147 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.466 2.818 -4.272 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.459 1.450 -4.705 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.937 5.087 -5.528 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.726 1.779 -5.303 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.038 6.573 -6.018 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.605 3.251 -5.795 1.00 0.00 H new ATOM 0 HH TYR A 41 3.292 5.282 -6.217 1.00 0.00 H new ATOM 651 N LEU A 42 -3.133 -0.216 -6.313 1.00 0.00 N ATOM 652 CA LEU A 42 -3.700 -1.461 -5.983 1.00 0.00 C ATOM 653 C LEU A 42 -2.730 -2.053 -5.005 1.00 0.00 C ATOM 654 O LEU A 42 -1.548 -2.238 -5.336 1.00 0.00 O ATOM 655 CB LEU A 42 -3.813 -2.335 -7.242 1.00 0.00 C ATOM 656 CG LEU A 42 -4.488 -3.700 -7.078 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.918 -3.534 -6.617 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.439 -4.485 -8.383 1.00 0.00 C ATOM 0 H LEU A 42 -2.301 -0.286 -6.898 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.705 -1.380 -5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.363 -1.773 -7.997 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.809 -2.498 -7.634 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.942 -4.260 -6.319 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.381 -4.515 -6.506 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.933 -3.015 -5.659 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.472 -2.952 -7.353 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.924 -5.451 -8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.958 -3.927 -9.163 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.401 -4.639 -8.676 1.00 0.00 H new ATOM 670 N VAL A 43 -3.173 -2.283 -3.816 1.00 0.00 N ATOM 671 CA VAL A 43 -2.316 -2.750 -2.776 1.00 0.00 C ATOM 672 C VAL A 43 -2.782 -4.114 -2.311 1.00 0.00 C ATOM 673 O VAL A 43 -3.981 -4.418 -2.300 1.00 0.00 O ATOM 674 CB VAL A 43 -2.234 -1.737 -1.573 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.829 -0.353 -2.062 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.537 -1.671 -0.778 1.00 0.00 C ATOM 0 H VAL A 43 -4.145 -2.152 -3.535 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.307 -2.833 -3.179 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.466 -2.108 -0.894 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.778 0.332 -1.215 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.852 -0.408 -2.543 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.566 0.010 -2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.428 -0.959 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.347 -1.351 -1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.766 -2.657 -0.373 1.00 0.00 H new ATOM 686 N HIS A 44 -1.840 -4.911 -1.946 1.00 0.00 N ATOM 687 CA HIS A 44 -2.049 -6.273 -1.582 1.00 0.00 C ATOM 688 C HIS A 44 -1.645 -6.482 -0.151 1.00 0.00 C ATOM 689 O HIS A 44 -0.492 -6.304 0.196 1.00 0.00 O ATOM 690 CB HIS A 44 -1.191 -7.178 -2.501 1.00 0.00 C ATOM 691 CG HIS A 44 -1.218 -8.634 -2.143 1.00 0.00 C ATOM 692 ND1 HIS A 44 -2.259 -9.444 -2.450 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.324 -9.403 -1.478 1.00 0.00 C ATOM 694 CE1 HIS A 44 -2.027 -10.655 -1.991 1.00 0.00 C ATOM 695 NE2 HIS A 44 -0.852 -10.660 -1.397 1.00 0.00 N ATOM 0 H HIS A 44 -0.863 -4.623 -1.890 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.103 -6.526 -1.695 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.537 -7.063 -3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.159 -6.829 -2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.629 -9.082 -1.085 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.689 -11.503 -2.086 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.411 -11.465 -0.952 1.00 0.00 H new ATOM 704 N TYR A 45 -2.584 -6.836 0.670 1.00 0.00 N ATOM 705 CA TYR A 45 -2.294 -7.162 2.044 1.00 0.00 C ATOM 706 C TYR A 45 -1.550 -8.476 2.029 1.00 0.00 C ATOM 707 O TYR A 45 -1.994 -9.419 1.377 1.00 0.00 O ATOM 708 CB TYR A 45 -3.589 -7.268 2.849 1.00 0.00 C ATOM 709 CG TYR A 45 -4.448 -6.034 2.730 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.035 -4.829 3.266 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.659 -6.066 2.051 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.802 -3.694 3.139 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.431 -4.931 1.921 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.997 -3.750 2.469 1.00 0.00 C ATOM 715 OH TYR A 45 -6.757 -2.617 2.342 1.00 0.00 O ATOM 0 H TYR A 45 -3.569 -6.909 0.416 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.691 -6.388 2.518 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.155 -8.135 2.507 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.347 -7.438 3.898 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.094 -4.777 3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.001 -6.994 1.618 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.464 -2.761 3.566 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.371 -4.971 1.391 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.830 -2.173 3.212 1.00 0.00 H new ATOM 864 N GLU A 54 -6.821 -4.165 -2.846 1.00 0.00 N ATOM 865 CA GLU A 54 -7.590 -2.962 -2.541 1.00 0.00 C ATOM 866 C GLU A 54 -7.012 -1.732 -3.240 1.00 0.00 C ATOM 867 O GLU A 54 -5.831 -1.680 -3.550 1.00 0.00 O ATOM 868 CB GLU A 54 -7.708 -2.779 -1.013 1.00 0.00 C ATOM 869 CG GLU A 54 -8.639 -1.660 -0.571 1.00 0.00 C ATOM 870 CD GLU A 54 -9.999 -1.784 -1.205 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.823 -2.578 -0.738 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.260 -1.094 -2.199 1.00 0.00 O ATOM 0 HA GLU A 54 -8.599 -3.083 -2.935 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.056 -3.715 -0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.715 -2.587 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.740 -1.678 0.514 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.201 -0.697 -0.834 1.00 0.00 H new ATOM 879 N TRP A 55 -7.871 -0.765 -3.475 1.00 0.00 N ATOM 880 CA TRP A 55 -7.557 0.433 -4.206 1.00 0.00 C ATOM 881 C TRP A 55 -7.517 1.648 -3.306 1.00 0.00 C ATOM 882 O TRP A 55 -8.533 2.019 -2.683 1.00 0.00 O ATOM 883 CB TRP A 55 -8.596 0.655 -5.287 1.00 0.00 C ATOM 884 CG TRP A 55 -8.558 -0.367 -6.363 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.175 -1.584 -6.380 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.837 -0.259 -7.578 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.905 -2.222 -7.566 1.00 0.00 N ATOM 888 CE2 TRP A 55 -8.075 -1.427 -8.317 1.00 0.00 C ATOM 889 CE3 TRP A 55 -7.019 0.727 -8.114 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.517 -1.634 -9.570 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -6.464 0.523 -9.343 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.713 -0.646 -10.065 1.00 0.00 C ATOM 0 H TRP A 55 -8.837 -0.796 -3.150 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.568 0.301 -4.646 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.587 0.656 -4.833 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.446 1.641 -5.727 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.783 -1.985 -5.582 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.262 -3.136 -7.843 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.826 1.638 -7.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.710 -2.537 -10.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.820 1.280 -9.766 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.260 -0.772 -11.037 1.00 0.00 H new ATOM 903 N VAL A 56 -6.372 2.269 -3.247 1.00 0.00 N ATOM 904 CA VAL A 56 -6.165 3.468 -2.464 1.00 0.00 C ATOM 905 C VAL A 56 -5.401 4.495 -3.294 1.00 0.00 C ATOM 906 O VAL A 56 -4.730 4.140 -4.246 1.00 0.00 O ATOM 907 CB VAL A 56 -5.414 3.183 -1.128 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.274 2.351 -0.189 1.00 0.00 C ATOM 909 CG2 VAL A 56 -4.097 2.471 -1.391 1.00 0.00 C ATOM 0 H VAL A 56 -5.540 1.956 -3.747 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.145 3.863 -2.198 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.206 4.142 -0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.728 2.165 0.736 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.195 2.890 0.035 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.517 1.400 -0.664 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.590 2.282 -0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.290 1.524 -1.895 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.465 3.096 -2.023 1.00 0.00 H new ATOM 919 N LYS A 57 -5.519 5.743 -2.946 1.00 0.00 N ATOM 920 CA LYS A 57 -4.892 6.818 -3.691 1.00 0.00 C ATOM 921 C LYS A 57 -3.487 7.093 -3.109 1.00 0.00 C ATOM 922 O LYS A 57 -3.185 6.648 -2.008 1.00 0.00 O ATOM 923 CB LYS A 57 -5.846 8.031 -3.647 1.00 0.00 C ATOM 924 CG LYS A 57 -5.461 9.262 -4.451 1.00 0.00 C ATOM 925 CD LYS A 57 -6.693 10.165 -4.596 1.00 0.00 C ATOM 926 CE LYS A 57 -6.374 11.542 -5.143 1.00 0.00 C ATOM 927 NZ LYS A 57 -5.771 12.409 -4.123 1.00 0.00 N ATOM 0 H LYS A 57 -6.053 6.055 -2.135 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.731 6.564 -4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.826 7.699 -3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.958 8.332 -2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.655 9.801 -3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.090 8.970 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.414 9.680 -5.254 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.172 10.272 -3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.693 11.448 -5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.287 12.004 -5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.475 13.305 -4.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.468 12.602 -3.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.943 11.935 -3.710 1.00 0.00 H new ATOM 941 N ALA A 58 -2.650 7.824 -3.838 1.00 0.00 N ATOM 942 CA ALA A 58 -1.223 8.048 -3.474 1.00 0.00 C ATOM 943 C ALA A 58 -1.033 8.707 -2.109 1.00 0.00 C ATOM 944 O ALA A 58 -0.028 8.493 -1.426 1.00 0.00 O ATOM 945 CB ALA A 58 -0.541 8.885 -4.537 1.00 0.00 C ATOM 0 H ALA A 58 -2.927 8.287 -4.704 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.768 7.059 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.502 9.043 -4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.589 8.367 -5.495 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.045 9.848 -4.620 1.00 0.00 H new ATOM 951 N ASP A 59 -1.987 9.492 -1.718 1.00 0.00 N ATOM 952 CA ASP A 59 -1.944 10.209 -0.436 1.00 0.00 C ATOM 953 C ASP A 59 -2.459 9.359 0.708 1.00 0.00 C ATOM 954 O ASP A 59 -2.447 9.775 1.871 1.00 0.00 O ATOM 955 CB ASP A 59 -2.710 11.538 -0.517 1.00 0.00 C ATOM 956 CG ASP A 59 -4.119 11.384 -1.042 1.00 0.00 C ATOM 957 OD1 ASP A 59 -4.277 11.316 -2.277 1.00 0.00 O ATOM 958 OD2 ASP A 59 -5.078 11.343 -0.248 1.00 0.00 O ATOM 0 H ASP A 59 -2.830 9.669 -2.264 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.897 10.431 -0.231 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.746 11.990 0.474 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.163 12.226 -1.161 1.00 0.00 H new ATOM 963 N ARG A 60 -2.885 8.169 0.394 1.00 0.00 N ATOM 964 CA ARG A 60 -3.476 7.274 1.369 1.00 0.00 C ATOM 965 C ARG A 60 -2.431 6.231 1.806 1.00 0.00 C ATOM 966 O ARG A 60 -2.716 5.324 2.602 1.00 0.00 O ATOM 967 CB ARG A 60 -4.655 6.583 0.691 1.00 0.00 C ATOM 968 CG ARG A 60 -5.776 6.160 1.592 1.00 0.00 C ATOM 969 CD ARG A 60 -6.476 7.372 2.179 1.00 0.00 C ATOM 970 NE ARG A 60 -7.661 7.006 2.943 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.884 7.534 2.749 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.097 8.416 1.762 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.888 7.172 3.538 1.00 0.00 N ATOM 0 H ARG A 60 -2.835 7.783 -0.549 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.809 7.818 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -5.058 7.255 -0.066 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.283 5.702 0.169 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.491 5.556 1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.388 5.533 2.395 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.783 7.913 2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.760 8.051 1.375 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.557 6.302 3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.329 8.692 1.150 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.027 8.811 1.623 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -9.731 6.497 4.286 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.817 7.569 3.396 1.00 0.00 H new ATOM 987 N ILE A 61 -1.226 6.405 1.309 1.00 0.00 N ATOM 988 CA ILE A 61 -0.137 5.469 1.529 1.00 0.00 C ATOM 989 C ILE A 61 0.884 6.101 2.479 1.00 0.00 C ATOM 990 O ILE A 61 1.078 7.319 2.458 1.00 0.00 O ATOM 991 CB ILE A 61 0.682 5.231 0.220 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.159 5.277 -1.063 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.432 3.910 0.304 1.00 0.00 C ATOM 994 CD1 ILE A 61 -1.017 4.107 -1.289 1.00 0.00 C ATOM 0 H ILE A 61 -0.969 7.207 0.734 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.586 4.549 1.904 1.00 0.00 H new ATOM 0 HB ILE A 61 1.384 6.062 0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -0.786 6.168 -1.036 1.00 0.00 H new ATOM 0 HG13 ILE A 61 0.512 5.386 -1.915 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.999 3.755 -0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.115 3.933 1.153 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.720 3.095 0.433 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.570 4.235 -2.220 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.400 3.211 -1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -1.719 4.005 -0.461 1.00 0.00 H new ATOM 1006 N ILE A 62 1.518 5.297 3.287 1.00 0.00 N ATOM 1007 CA ILE A 62 2.685 5.724 4.012 1.00 0.00 C ATOM 1008 C ILE A 62 3.847 5.003 3.369 1.00 0.00 C ATOM 1009 O ILE A 62 3.960 3.766 3.469 1.00 0.00 O ATOM 1010 CB ILE A 62 2.709 5.389 5.544 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.542 5.998 6.324 1.00 0.00 C ATOM 1012 CG2 ILE A 62 4.021 5.826 6.170 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.266 5.184 6.306 1.00 0.00 C ATOM 0 H ILE A 62 1.243 4.331 3.462 1.00 0.00 H new ATOM 0 HA ILE A 62 2.715 6.812 3.960 1.00 0.00 H new ATOM 0 HB ILE A 62 2.605 4.306 5.610 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.851 6.138 7.360 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.330 6.987 5.918 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.016 5.584 7.233 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.847 5.307 5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 62 4.144 6.902 6.044 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.501 5.697 6.885 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.075 5.065 5.278 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.454 4.203 6.742 1.00 0.00 H new ATOM 1025 N TRP A 63 4.646 5.735 2.661 1.00 0.00 N ATOM 1026 CA TRP A 63 5.789 5.179 2.005 1.00 0.00 C ATOM 1027 C TRP A 63 6.953 5.041 2.979 1.00 0.00 C ATOM 1028 O TRP A 63 7.221 5.969 3.764 1.00 0.00 O ATOM 1029 CB TRP A 63 6.154 5.993 0.762 1.00 0.00 C ATOM 1030 CG TRP A 63 5.113 5.864 -0.308 1.00 0.00 C ATOM 1031 CD1 TRP A 63 4.008 6.647 -0.495 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.067 4.861 -1.322 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.284 6.184 -1.567 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.920 5.091 -2.091 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.893 3.784 -1.651 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.579 4.291 -3.166 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.552 2.988 -2.723 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.404 3.245 -3.467 1.00 0.00 C ATOM 0 H TRP A 63 4.525 6.738 2.520 1.00 0.00 H new ATOM 0 HA TRP A 63 5.543 4.175 1.660 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.268 7.042 1.034 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.117 5.657 0.376 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.744 7.502 0.110 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.415 6.589 -1.915 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.783 3.579 -1.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.690 4.487 -3.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 6.184 2.154 -2.989 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.160 2.603 -4.301 1.00 0.00 H new ATOM 1049 N PRO A 64 7.614 3.853 2.977 1.00 0.00 N ATOM 1050 CA PRO A 64 8.716 3.522 3.889 1.00 0.00 C ATOM 1051 C PRO A 64 9.788 4.581 3.983 1.00 0.00 C ATOM 1052 O PRO A 64 10.458 4.928 2.997 1.00 0.00 O ATOM 1053 CB PRO A 64 9.281 2.220 3.337 1.00 0.00 C ATOM 1054 CG PRO A 64 8.131 1.585 2.648 1.00 0.00 C ATOM 1055 CD PRO A 64 7.310 2.712 2.087 1.00 0.00 C ATOM 0 HA PRO A 64 8.349 3.442 4.912 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.105 2.404 2.648 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.668 1.585 4.134 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.471 0.918 1.856 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.544 0.983 3.342 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.582 2.928 1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.247 2.473 2.093 1.00 0.00 H new