USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 LYS NZ :NH3+ 153:sc= 1.06 (180deg=0) USER MOD Set 1.2: A 31 SER OG : rot -4:sc= 0.837! USER MOD Single : A 8 THR OG1 : rot -25:sc= 0.468 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+ 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 67:sc= 1.24 USER MOD Single : A 28 SER OG : rot 150:sc= -2.36! USER MOD Single : A 32 THR OG1 : rot -104:sc= 0.573 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.471 X(o=-0.47,f=-0.97) USER MOD Single : A 45 TYR OH : rot 151:sc= 1.31 USER MOD Single : A 57 LYS NZ :NH3+ -107:sc= 1.2 (180deg=0.0454) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.356 -3.277 -7.847 1.00 0.00 N ATOM 107 CA THR A 8 5.662 -4.495 -7.579 1.00 0.00 C ATOM 108 C THR A 8 6.307 -5.225 -6.405 1.00 0.00 C ATOM 109 O THR A 8 7.452 -5.682 -6.488 1.00 0.00 O ATOM 110 CB THR A 8 5.679 -5.382 -8.841 1.00 0.00 C ATOM 111 OG1 THR A 8 6.975 -5.287 -9.489 1.00 0.00 O ATOM 112 CG2 THR A 8 4.605 -4.954 -9.807 1.00 0.00 C ATOM 0 HA THR A 8 4.629 -4.270 -7.314 1.00 0.00 H new ATOM 0 HB THR A 8 5.491 -6.413 -8.541 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.397 -4.434 -9.253 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.634 -5.592 -10.690 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.630 -5.041 -9.329 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.773 -3.918 -10.102 1.00 0.00 H new ATOM 120 N GLY A 9 5.591 -5.327 -5.318 1.00 0.00 N ATOM 121 CA GLY A 9 6.131 -5.981 -4.163 1.00 0.00 C ATOM 122 C GLY A 9 6.732 -5.003 -3.172 1.00 0.00 C ATOM 123 O GLY A 9 7.405 -5.411 -2.226 1.00 0.00 O ATOM 0 H GLY A 9 4.642 -4.969 -5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.344 -6.554 -3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.895 -6.692 -4.476 1.00 0.00 H new ATOM 127 N THR A 10 6.534 -3.713 -3.398 1.00 0.00 N ATOM 128 CA THR A 10 6.971 -2.732 -2.434 1.00 0.00 C ATOM 129 C THR A 10 5.960 -2.718 -1.293 1.00 0.00 C ATOM 130 O THR A 10 4.749 -2.607 -1.526 1.00 0.00 O ATOM 131 CB THR A 10 7.088 -1.326 -3.059 1.00 0.00 C ATOM 132 OG1 THR A 10 7.991 -1.374 -4.180 1.00 0.00 O ATOM 133 CG2 THR A 10 7.607 -0.307 -2.048 1.00 0.00 C ATOM 0 H THR A 10 6.081 -3.332 -4.228 1.00 0.00 H new ATOM 0 HA THR A 10 7.964 -3.000 -2.072 1.00 0.00 H new ATOM 0 HB THR A 10 6.094 -1.017 -3.382 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.065 -0.482 -4.579 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.677 0.672 -2.522 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.922 -0.253 -1.202 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.593 -0.612 -1.698 1.00 0.00 H new ATOM 141 N LYS A 11 6.442 -2.871 -0.099 1.00 0.00 N ATOM 142 CA LYS A 11 5.588 -2.951 1.051 1.00 0.00 C ATOM 143 C LYS A 11 5.421 -1.608 1.704 1.00 0.00 C ATOM 144 O LYS A 11 6.395 -0.952 2.065 1.00 0.00 O ATOM 145 CB LYS A 11 6.066 -4.026 2.024 1.00 0.00 C ATOM 146 CG LYS A 11 6.006 -5.407 1.409 1.00 0.00 C ATOM 147 CD LYS A 11 6.287 -6.519 2.395 1.00 0.00 C ATOM 148 CE LYS A 11 6.056 -7.866 1.722 1.00 0.00 C ATOM 149 NZ LYS A 11 6.341 -9.004 2.612 1.00 0.00 N ATOM 0 H LYS A 11 7.438 -2.944 0.109 1.00 0.00 H new ATOM 0 HA LYS A 11 4.597 -3.256 0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.089 -3.809 2.331 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.451 -4.002 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.019 -5.559 0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.727 -5.465 0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.314 -6.451 2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.639 -6.420 3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.022 -7.925 1.383 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.686 -7.937 0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.167 -9.894 2.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.335 -8.967 2.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.722 -8.956 3.446 1.00 0.00 H new ATOM 163 N VAL A 12 4.183 -1.212 1.838 1.00 0.00 N ATOM 164 CA VAL A 12 3.799 0.086 2.340 1.00 0.00 C ATOM 165 C VAL A 12 2.775 -0.075 3.456 1.00 0.00 C ATOM 166 O VAL A 12 2.409 -1.199 3.822 1.00 0.00 O ATOM 167 CB VAL A 12 3.153 0.936 1.210 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.123 1.138 0.063 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.862 0.282 0.704 1.00 0.00 C ATOM 0 H VAL A 12 3.387 -1.801 1.594 1.00 0.00 H new ATOM 0 HA VAL A 12 4.694 0.585 2.712 1.00 0.00 H new ATOM 0 HB VAL A 12 2.905 1.912 1.628 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.647 1.736 -0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.012 1.655 0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.408 0.169 -0.347 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.429 0.895 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.086 -0.710 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.152 0.195 1.526 1.00 0.00 H new ATOM 179 N LYS A 13 2.322 1.021 3.990 1.00 0.00 N ATOM 180 CA LYS A 13 1.289 1.003 4.973 1.00 0.00 C ATOM 181 C LYS A 13 0.172 1.902 4.474 1.00 0.00 C ATOM 182 O LYS A 13 0.434 2.853 3.779 1.00 0.00 O ATOM 183 CB LYS A 13 1.852 1.393 6.347 1.00 0.00 C ATOM 184 CG LYS A 13 0.846 1.429 7.485 1.00 0.00 C ATOM 185 CD LYS A 13 1.541 1.429 8.847 1.00 0.00 C ATOM 186 CE LYS A 13 2.629 2.486 8.942 1.00 0.00 C ATOM 187 NZ LYS A 13 3.298 2.489 10.260 1.00 0.00 N ATOM 0 H LYS A 13 2.662 1.953 3.753 1.00 0.00 H new ATOM 0 HA LYS A 13 0.876 0.005 5.116 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.643 0.690 6.608 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.314 2.377 6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.223 2.319 7.393 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.183 0.567 7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.802 1.601 9.629 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.976 0.446 9.030 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.370 2.312 8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.195 3.468 8.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.031 3.226 10.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.598 2.682 11.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.736 1.561 10.429 1.00 0.00 H new ATOM 201 N VAL A 14 -1.039 1.572 4.775 1.00 0.00 N ATOM 202 CA VAL A 14 -2.196 2.258 4.239 1.00 0.00 C ATOM 203 C VAL A 14 -3.104 2.729 5.374 1.00 0.00 C ATOM 204 O VAL A 14 -3.319 2.009 6.350 1.00 0.00 O ATOM 205 CB VAL A 14 -2.992 1.319 3.268 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.258 1.980 2.756 1.00 0.00 C ATOM 207 CG2 VAL A 14 -2.121 0.888 2.084 1.00 0.00 C ATOM 0 H VAL A 14 -1.270 0.808 5.409 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.852 3.127 3.678 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.275 0.437 3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.780 1.296 2.087 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.905 2.228 3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.000 2.891 2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.697 0.237 1.426 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.798 1.769 1.530 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.247 0.350 2.452 1.00 0.00 H new ATOM 217 N LYS A 15 -3.596 3.930 5.241 1.00 0.00 N ATOM 218 CA LYS A 15 -4.478 4.549 6.196 1.00 0.00 C ATOM 219 C LYS A 15 -5.854 4.655 5.557 1.00 0.00 C ATOM 220 O LYS A 15 -6.046 5.454 4.663 1.00 0.00 O ATOM 221 CB LYS A 15 -3.942 5.947 6.504 1.00 0.00 C ATOM 222 CG LYS A 15 -4.785 6.789 7.434 1.00 0.00 C ATOM 223 CD LYS A 15 -4.206 8.187 7.532 1.00 0.00 C ATOM 224 CE LYS A 15 -5.081 9.096 8.358 1.00 0.00 C ATOM 225 NZ LYS A 15 -4.538 10.465 8.427 1.00 0.00 N ATOM 0 H LYS A 15 -3.388 4.525 4.439 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.539 3.970 7.117 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.948 5.846 6.939 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.826 6.485 5.563 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.810 6.836 7.067 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.820 6.330 8.422 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.211 8.139 7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.090 8.604 6.532 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.083 9.124 7.930 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.176 8.692 9.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.167 11.059 9.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.592 10.442 8.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.471 10.861 7.468 1.00 0.00 H new ATOM 239 N TYR A 16 -6.791 3.851 5.979 1.00 0.00 N ATOM 240 CA TYR A 16 -8.092 3.854 5.349 1.00 0.00 C ATOM 241 C TYR A 16 -9.174 3.912 6.422 1.00 0.00 C ATOM 242 O TYR A 16 -9.332 2.970 7.217 1.00 0.00 O ATOM 243 CB TYR A 16 -8.233 2.572 4.522 1.00 0.00 C ATOM 244 CG TYR A 16 -9.198 2.637 3.352 1.00 0.00 C ATOM 245 CD1 TYR A 16 -10.546 2.896 3.521 1.00 0.00 C ATOM 246 CD2 TYR A 16 -8.741 2.400 2.069 1.00 0.00 C ATOM 247 CE1 TYR A 16 -11.407 2.917 2.435 1.00 0.00 C ATOM 248 CE2 TYR A 16 -9.591 2.423 0.982 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.920 2.680 1.169 1.00 0.00 C ATOM 250 OH TYR A 16 -11.770 2.698 0.079 1.00 0.00 O ATOM 0 H TYR A 16 -6.685 3.190 6.748 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.199 4.722 4.699 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.249 2.299 4.141 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.552 1.768 5.186 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.933 3.084 4.512 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.693 2.192 1.913 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.458 3.119 2.581 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.208 2.239 -0.011 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.260 2.512 -0.737 1.00 0.00 H new ATOM 351 N LYS A 23 -8.770 1.962 9.785 1.00 0.00 N ATOM 352 CA LYS A 23 -7.717 1.004 9.972 1.00 0.00 C ATOM 353 C LYS A 23 -6.473 1.498 9.284 1.00 0.00 C ATOM 354 O LYS A 23 -6.538 2.007 8.158 1.00 0.00 O ATOM 355 CB LYS A 23 -8.031 -0.392 9.376 1.00 0.00 C ATOM 356 CG LYS A 23 -9.398 -1.005 9.644 1.00 0.00 C ATOM 357 CD LYS A 23 -10.402 -0.575 8.590 1.00 0.00 C ATOM 358 CE LYS A 23 -11.681 -1.376 8.685 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.608 -1.077 7.574 1.00 0.00 N ATOM 0 HA LYS A 23 -7.596 0.899 11.050 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.903 -0.328 8.296 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.278 -1.087 9.746 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.318 -2.092 9.653 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.749 -0.703 10.631 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.625 0.485 8.710 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.966 -0.699 7.599 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.443 -2.440 8.682 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.172 -1.162 9.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.471 -1.648 7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.856 -0.067 7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.150 -1.305 6.669 1.00 0.00 H new ATOM 373 N ILE A 24 -5.376 1.412 9.957 1.00 0.00 N ATOM 374 CA ILE A 24 -4.110 1.647 9.351 1.00 0.00 C ATOM 375 C ILE A 24 -3.454 0.291 9.265 1.00 0.00 C ATOM 376 O ILE A 24 -3.105 -0.308 10.283 1.00 0.00 O ATOM 377 CB ILE A 24 -3.242 2.596 10.192 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.005 3.899 10.448 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.936 2.886 9.449 1.00 0.00 C ATOM 380 CD1 ILE A 24 -3.395 4.750 11.526 1.00 0.00 C ATOM 0 H ILE A 24 -5.332 1.175 10.948 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.227 2.122 8.377 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.010 2.129 11.149 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.047 4.474 9.523 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.033 3.661 10.722 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.320 3.559 10.045 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.397 1.953 9.282 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.159 3.353 8.489 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.987 5.656 11.653 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.378 4.193 12.463 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.377 5.019 11.245 1.00 0.00 H new ATOM 392 N TYR A 25 -3.360 -0.212 8.094 1.00 0.00 N ATOM 393 CA TYR A 25 -2.856 -1.543 7.866 1.00 0.00 C ATOM 394 C TYR A 25 -1.715 -1.550 6.884 1.00 0.00 C ATOM 395 O TYR A 25 -1.490 -0.576 6.211 1.00 0.00 O ATOM 396 CB TYR A 25 -3.979 -2.540 7.485 1.00 0.00 C ATOM 397 CG TYR A 25 -5.173 -2.002 6.681 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.054 -1.007 5.707 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.424 -2.539 6.897 1.00 0.00 C ATOM 400 CE1 TYR A 25 -6.161 -0.583 4.984 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.524 -2.123 6.188 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.394 -1.150 5.234 1.00 0.00 C ATOM 403 OH TYR A 25 -8.511 -0.750 4.515 1.00 0.00 O ATOM 0 H TYR A 25 -3.630 0.282 7.244 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.450 -1.896 8.814 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.527 -3.350 6.912 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.365 -2.977 8.406 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.089 -0.562 5.514 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.542 -3.309 7.645 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.058 0.185 4.232 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.491 -2.563 6.383 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.412 -1.022 3.579 1.00 0.00 H new ATOM 413 N GLU A 26 -0.990 -2.632 6.824 1.00 0.00 N ATOM 414 CA GLU A 26 0.182 -2.710 5.973 1.00 0.00 C ATOM 415 C GLU A 26 -0.066 -3.614 4.782 1.00 0.00 C ATOM 416 O GLU A 26 -0.666 -4.687 4.914 1.00 0.00 O ATOM 417 CB GLU A 26 1.379 -3.191 6.769 1.00 0.00 C ATOM 418 CG GLU A 26 1.762 -2.281 7.923 1.00 0.00 C ATOM 419 CD GLU A 26 2.874 -2.863 8.729 1.00 0.00 C ATOM 420 OE1 GLU A 26 2.599 -3.681 9.627 1.00 0.00 O ATOM 421 OE2 GLU A 26 4.046 -2.542 8.468 1.00 0.00 O ATOM 0 H GLU A 26 -1.185 -3.481 7.355 1.00 0.00 H new ATOM 0 HA GLU A 26 0.394 -1.710 5.594 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.166 -4.186 7.160 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.233 -3.288 6.098 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.062 -1.307 7.536 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.895 -2.117 8.562 1.00 0.00 H new ATOM 428 N ALA A 27 0.415 -3.195 3.632 1.00 0.00 N ATOM 429 CA ALA A 27 0.169 -3.896 2.397 1.00 0.00 C ATOM 430 C ALA A 27 1.374 -3.820 1.472 1.00 0.00 C ATOM 431 O ALA A 27 2.398 -3.272 1.817 1.00 0.00 O ATOM 432 CB ALA A 27 -1.051 -3.317 1.703 1.00 0.00 C ATOM 0 H ALA A 27 0.988 -2.357 3.530 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.013 -4.944 2.635 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.228 -3.854 0.771 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.921 -3.419 2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.881 -2.262 1.488 1.00 0.00 H new ATOM 438 N SER A 28 1.255 -4.415 0.327 1.00 0.00 N ATOM 439 CA SER A 28 2.277 -4.379 -0.675 1.00 0.00 C ATOM 440 C SER A 28 1.648 -3.962 -1.997 1.00 0.00 C ATOM 441 O SER A 28 0.548 -4.434 -2.339 1.00 0.00 O ATOM 442 CB SER A 28 2.887 -5.757 -0.802 1.00 0.00 C ATOM 443 OG SER A 28 3.179 -6.280 0.479 1.00 0.00 O ATOM 0 H SER A 28 0.430 -4.950 0.056 1.00 0.00 H new ATOM 0 HA SER A 28 3.056 -3.666 -0.403 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.199 -6.421 -1.326 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.798 -5.706 -1.399 1.00 0.00 H new ATOM 0 HG SER A 28 3.107 -7.257 0.458 1.00 0.00 H new ATOM 449 N ILE A 29 2.312 -3.088 -2.716 1.00 0.00 N ATOM 450 CA ILE A 29 1.810 -2.596 -3.981 1.00 0.00 C ATOM 451 C ILE A 29 1.860 -3.711 -5.018 1.00 0.00 C ATOM 452 O ILE A 29 2.885 -4.404 -5.156 1.00 0.00 O ATOM 453 CB ILE A 29 2.630 -1.380 -4.501 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.763 -0.292 -3.418 1.00 0.00 C ATOM 455 CG2 ILE A 29 1.988 -0.798 -5.763 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.445 0.233 -2.884 1.00 0.00 C ATOM 0 H ILE A 29 3.214 -2.697 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 29 0.783 -2.267 -3.822 1.00 0.00 H new ATOM 0 HB ILE A 29 3.631 -1.735 -4.748 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.342 -0.694 -2.587 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.332 0.542 -3.828 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.576 0.051 -6.112 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.957 -1.561 -6.541 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.974 -0.469 -5.537 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.636 0.994 -2.127 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.870 0.670 -3.700 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.880 -0.587 -2.440 1.00 0.00 H new ATOM 468 N LYS A 30 0.754 -3.922 -5.693 1.00 0.00 N ATOM 469 CA LYS A 30 0.680 -4.920 -6.718 1.00 0.00 C ATOM 470 C LYS A 30 0.796 -4.217 -8.076 1.00 0.00 C ATOM 471 O LYS A 30 1.560 -4.628 -8.920 1.00 0.00 O ATOM 472 CB LYS A 30 -0.650 -5.710 -6.589 1.00 0.00 C ATOM 473 CG LYS A 30 -0.608 -7.161 -7.113 1.00 0.00 C ATOM 474 CD LYS A 30 -0.440 -7.276 -8.625 1.00 0.00 C ATOM 475 CE LYS A 30 -1.694 -6.853 -9.366 1.00 0.00 C ATOM 476 NZ LYS A 30 -1.518 -6.918 -10.830 1.00 0.00 N ATOM 0 H LYS A 30 -0.113 -3.406 -5.543 1.00 0.00 H new ATOM 0 HA LYS A 30 1.493 -5.640 -6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.942 -5.729 -5.539 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.429 -5.169 -7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.213 -7.687 -6.627 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.528 -7.667 -6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.398 -6.657 -8.946 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.194 -8.305 -8.886 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.524 -7.496 -9.071 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.960 -5.836 -9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.440 -7.077 -11.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.114 -6.023 -11.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.876 -7.701 -11.068 1.00 0.00 H new ATOM 490 N SER A 31 0.043 -3.139 -8.261 1.00 0.00 N ATOM 491 CA SER A 31 0.064 -2.370 -9.507 1.00 0.00 C ATOM 492 C SER A 31 -0.393 -0.942 -9.240 1.00 0.00 C ATOM 493 O SER A 31 -0.896 -0.645 -8.143 1.00 0.00 O ATOM 494 CB SER A 31 -0.855 -3.019 -10.551 1.00 0.00 C ATOM 495 OG SER A 31 -0.462 -4.349 -10.804 1.00 0.00 O ATOM 0 H SER A 31 -0.598 -2.772 -7.557 1.00 0.00 H new ATOM 0 HA SER A 31 1.083 -2.358 -9.893 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.886 -3.000 -10.197 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.825 -2.444 -11.476 1.00 0.00 H new ATOM 0 HG SER A 31 0.356 -4.549 -10.303 1.00 0.00 H new ATOM 501 N THR A 32 -0.202 -0.060 -10.200 1.00 0.00 N ATOM 502 CA THR A 32 -0.643 1.309 -10.079 1.00 0.00 C ATOM 503 C THR A 32 -1.200 1.772 -11.420 1.00 0.00 C ATOM 504 O THR A 32 -0.787 1.262 -12.469 1.00 0.00 O ATOM 505 CB THR A 32 0.522 2.229 -9.718 1.00 0.00 C ATOM 506 OG1 THR A 32 1.378 1.580 -8.773 1.00 0.00 O ATOM 507 CG2 THR A 32 -0.013 3.462 -9.079 1.00 0.00 C ATOM 0 H THR A 32 0.262 -0.274 -11.083 1.00 0.00 H new ATOM 0 HA THR A 32 -1.400 1.355 -9.296 1.00 0.00 H new ATOM 0 HB THR A 32 1.078 2.470 -10.624 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.226 1.957 -7.881 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.813 4.124 -8.818 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.681 3.971 -9.774 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.563 3.195 -8.177 1.00 0.00 H new ATOM 515 N GLU A 33 -2.137 2.686 -11.380 1.00 0.00 N ATOM 516 CA GLU A 33 -2.699 3.287 -12.563 1.00 0.00 C ATOM 517 C GLU A 33 -3.257 4.641 -12.221 1.00 0.00 C ATOM 518 O GLU A 33 -3.464 4.936 -11.066 1.00 0.00 O ATOM 519 CB GLU A 33 -3.766 2.411 -13.148 1.00 0.00 C ATOM 520 CG GLU A 33 -4.962 2.144 -12.253 1.00 0.00 C ATOM 521 CD GLU A 33 -5.941 1.191 -12.893 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.655 -0.025 -12.949 1.00 0.00 O ATOM 523 OE2 GLU A 33 -7.012 1.635 -13.362 1.00 0.00 O ATOM 0 H GLU A 33 -2.537 3.039 -10.511 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.913 3.402 -13.310 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.121 2.869 -14.071 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.318 1.455 -13.419 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.620 1.731 -11.304 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.465 3.085 -12.028 1.00 0.00 H new ATOM 530 N ILE A 34 -3.482 5.461 -13.197 1.00 0.00 N ATOM 531 CA ILE A 34 -3.972 6.795 -12.946 1.00 0.00 C ATOM 532 C ILE A 34 -5.357 6.929 -13.515 1.00 0.00 C ATOM 533 O ILE A 34 -5.566 6.692 -14.701 1.00 0.00 O ATOM 534 CB ILE A 34 -3.056 7.924 -13.555 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.628 7.934 -12.962 1.00 0.00 C ATOM 536 CG2 ILE A 34 -3.690 9.302 -13.365 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.779 6.722 -13.273 1.00 0.00 C ATOM 0 H ILE A 34 -3.336 5.237 -14.181 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.971 6.932 -11.865 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.970 7.696 -14.617 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.110 8.821 -13.327 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.705 8.032 -11.879 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.039 10.064 -13.793 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.658 9.329 -13.865 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.825 9.497 -12.301 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.201 6.835 -12.808 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.265 5.828 -12.883 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.660 6.628 -14.352 1.00 0.00 H new ATOM 549 N ASP A 35 -6.287 7.316 -12.693 1.00 0.00 N ATOM 550 CA ASP A 35 -7.657 7.470 -13.125 1.00 0.00 C ATOM 551 C ASP A 35 -8.176 8.823 -12.722 1.00 0.00 C ATOM 552 O ASP A 35 -8.353 9.111 -11.526 1.00 0.00 O ATOM 553 CB ASP A 35 -8.572 6.361 -12.585 1.00 0.00 C ATOM 554 CG ASP A 35 -9.991 6.440 -13.152 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.243 5.877 -14.234 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.879 7.047 -12.526 1.00 0.00 O ATOM 0 H ASP A 35 -6.126 7.534 -11.710 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.666 7.386 -14.212 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.141 5.390 -12.828 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.615 6.428 -11.498 1.00 0.00 H new ATOM 561 N ASP A 36 -8.334 9.666 -13.720 1.00 0.00 N ATOM 562 CA ASP A 36 -8.888 11.015 -13.593 1.00 0.00 C ATOM 563 C ASP A 36 -8.048 11.911 -12.674 1.00 0.00 C ATOM 564 O ASP A 36 -8.423 12.219 -11.533 1.00 0.00 O ATOM 565 CB ASP A 36 -10.386 11.010 -13.216 1.00 0.00 C ATOM 566 CG ASP A 36 -11.033 12.386 -13.311 1.00 0.00 C ATOM 567 OD1 ASP A 36 -11.304 12.848 -14.443 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.294 13.020 -12.260 1.00 0.00 O ATOM 0 H ASP A 36 -8.074 9.432 -14.678 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.831 11.462 -14.585 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -10.917 10.320 -13.872 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.497 10.633 -12.199 1.00 0.00 H new ATOM 573 N GLY A 37 -6.838 12.171 -13.119 1.00 0.00 N ATOM 574 CA GLY A 37 -5.936 13.091 -12.435 1.00 0.00 C ATOM 575 C GLY A 37 -5.187 12.500 -11.241 1.00 0.00 C ATOM 576 O GLY A 37 -4.088 12.951 -10.913 1.00 0.00 O ATOM 0 H GLY A 37 -6.446 11.755 -13.964 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.206 13.461 -13.155 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.511 13.952 -12.093 1.00 0.00 H new ATOM 580 N GLU A 38 -5.745 11.499 -10.610 1.00 0.00 N ATOM 581 CA GLU A 38 -5.141 10.917 -9.432 1.00 0.00 C ATOM 582 C GLU A 38 -4.697 9.492 -9.681 1.00 0.00 C ATOM 583 O GLU A 38 -5.299 8.763 -10.481 1.00 0.00 O ATOM 584 CB GLU A 38 -6.072 11.044 -8.223 1.00 0.00 C ATOM 585 CG GLU A 38 -7.505 10.615 -8.483 1.00 0.00 C ATOM 586 CD GLU A 38 -8.384 10.674 -7.251 1.00 0.00 C ATOM 587 OE1 GLU A 38 -8.464 11.743 -6.590 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.010 9.650 -6.909 1.00 0.00 O ATOM 0 H GLU A 38 -6.624 11.065 -10.893 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.237 11.480 -9.198 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.669 10.445 -7.406 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.072 12.081 -7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.933 11.253 -9.256 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.507 9.597 -8.873 1.00 0.00 H new ATOM 595 N VAL A 39 -3.651 9.109 -9.008 1.00 0.00 N ATOM 596 CA VAL A 39 -3.043 7.826 -9.190 1.00 0.00 C ATOM 597 C VAL A 39 -3.516 6.844 -8.110 1.00 0.00 C ATOM 598 O VAL A 39 -3.447 7.118 -6.897 1.00 0.00 O ATOM 599 CB VAL A 39 -1.486 7.949 -9.246 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.914 8.588 -7.991 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.831 6.610 -9.555 1.00 0.00 C ATOM 0 H VAL A 39 -3.191 9.689 -8.307 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.361 7.421 -10.151 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.249 8.622 -10.070 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.171 8.652 -8.077 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.328 9.589 -7.871 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.174 7.982 -7.123 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.252 6.733 -9.586 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.092 5.890 -8.780 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.183 6.247 -10.521 1.00 0.00 H new ATOM 611 N LEU A 40 -4.030 5.736 -8.566 1.00 0.00 N ATOM 612 CA LEU A 40 -4.586 4.718 -7.728 1.00 0.00 C ATOM 613 C LEU A 40 -3.693 3.506 -7.741 1.00 0.00 C ATOM 614 O LEU A 40 -3.221 3.066 -8.792 1.00 0.00 O ATOM 615 CB LEU A 40 -5.983 4.331 -8.214 1.00 0.00 C ATOM 616 CG LEU A 40 -6.997 5.468 -8.331 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.336 4.930 -8.787 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.134 6.215 -7.011 1.00 0.00 C ATOM 0 H LEU A 40 -4.073 5.513 -9.560 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.662 5.104 -6.712 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.886 3.857 -9.191 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.387 3.581 -7.534 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.636 6.176 -9.077 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.050 5.750 -8.866 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.224 4.451 -9.760 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.700 4.201 -8.064 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.862 7.019 -7.122 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.470 5.526 -6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.169 6.636 -6.729 1.00 0.00 H new ATOM 630 N TYR A 41 -3.467 2.989 -6.599 1.00 0.00 N ATOM 631 CA TYR A 41 -2.624 1.857 -6.391 1.00 0.00 C ATOM 632 C TYR A 41 -3.469 0.685 -5.982 1.00 0.00 C ATOM 633 O TYR A 41 -4.485 0.848 -5.304 1.00 0.00 O ATOM 634 CB TYR A 41 -1.596 2.145 -5.273 1.00 0.00 C ATOM 635 CG TYR A 41 -0.611 3.257 -5.575 1.00 0.00 C ATOM 636 CD1 TYR A 41 -1.016 4.582 -5.628 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.724 2.980 -5.822 1.00 0.00 C ATOM 638 CE1 TYR A 41 -0.138 5.579 -5.910 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.618 3.997 -6.108 1.00 0.00 C ATOM 640 CZ TYR A 41 1.173 5.294 -6.153 1.00 0.00 C ATOM 641 OH TYR A 41 2.049 6.318 -6.429 1.00 0.00 O ATOM 0 H TYR A 41 -3.877 3.351 -5.738 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.092 1.640 -7.317 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.136 2.397 -4.361 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.037 1.231 -5.070 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -2.051 4.826 -5.441 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.071 1.958 -5.791 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.480 6.603 -5.942 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.658 3.771 -6.294 1.00 0.00 H new ATOM 0 HH TYR A 41 2.945 5.951 -6.578 1.00 0.00 H new ATOM 651 N LEU A 42 -3.070 -0.466 -6.394 1.00 0.00 N ATOM 652 CA LEU A 42 -3.716 -1.672 -5.994 1.00 0.00 C ATOM 653 C LEU A 42 -2.786 -2.361 -5.056 1.00 0.00 C ATOM 654 O LEU A 42 -1.644 -2.675 -5.425 1.00 0.00 O ATOM 655 CB LEU A 42 -4.015 -2.571 -7.196 1.00 0.00 C ATOM 656 CG LEU A 42 -4.611 -3.944 -6.863 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.908 -3.804 -6.085 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.830 -4.749 -8.132 1.00 0.00 C ATOM 0 H LEU A 42 -2.279 -0.602 -7.024 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.673 -1.451 -5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.704 -2.046 -7.857 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.091 -2.721 -7.754 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.900 -4.478 -6.232 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.308 -4.793 -5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.718 -3.272 -5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.631 -3.246 -6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.253 -5.721 -7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.517 -4.214 -8.788 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.877 -4.891 -8.642 1.00 0.00 H new ATOM 670 N VAL A 43 -3.225 -2.573 -3.864 1.00 0.00 N ATOM 671 CA VAL A 43 -2.384 -3.126 -2.858 1.00 0.00 C ATOM 672 C VAL A 43 -2.952 -4.459 -2.391 1.00 0.00 C ATOM 673 O VAL A 43 -4.165 -4.695 -2.468 1.00 0.00 O ATOM 674 CB VAL A 43 -2.224 -2.132 -1.648 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.818 -0.755 -2.143 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.491 -2.036 -0.804 1.00 0.00 C ATOM 0 H VAL A 43 -4.176 -2.368 -3.558 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.393 -3.292 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.438 -2.532 -1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.712 -0.080 -1.294 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.868 -0.824 -2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.583 -0.371 -2.818 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.329 -1.338 0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.315 -1.682 -1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.736 -3.019 -0.402 1.00 0.00 H new ATOM 686 N HIS A 44 -2.072 -5.337 -1.985 1.00 0.00 N ATOM 687 CA HIS A 44 -2.453 -6.623 -1.444 1.00 0.00 C ATOM 688 C HIS A 44 -1.790 -6.734 -0.097 1.00 0.00 C ATOM 689 O HIS A 44 -0.634 -6.347 0.048 1.00 0.00 O ATOM 690 CB HIS A 44 -2.079 -7.799 -2.388 1.00 0.00 C ATOM 691 CG HIS A 44 -0.606 -8.056 -2.586 1.00 0.00 C ATOM 692 ND1 HIS A 44 0.174 -7.350 -3.467 1.00 0.00 N ATOM 693 CD2 HIS A 44 0.214 -8.971 -2.016 1.00 0.00 C ATOM 694 CE1 HIS A 44 1.404 -7.818 -3.432 1.00 0.00 C ATOM 695 NE2 HIS A 44 1.456 -8.800 -2.560 1.00 0.00 N ATOM 0 H HIS A 44 -1.064 -5.182 -2.019 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.536 -6.690 -1.344 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.535 -8.709 -1.998 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.527 -7.610 -3.363 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.063 -9.701 -1.270 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.233 -7.455 -4.022 1.00 0.00 H new ATOM 0 HE2 HIS A 44 2.286 -9.345 -2.328 1.00 0.00 H new ATOM 704 N TYR A 45 -2.483 -7.239 0.861 1.00 0.00 N ATOM 705 CA TYR A 45 -2.032 -7.160 2.233 1.00 0.00 C ATOM 706 C TYR A 45 -0.994 -8.195 2.648 1.00 0.00 C ATOM 707 O TYR A 45 -1.213 -9.414 2.565 1.00 0.00 O ATOM 708 CB TYR A 45 -3.219 -7.011 3.190 1.00 0.00 C ATOM 709 CG TYR A 45 -3.896 -5.665 2.980 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.741 -5.440 1.896 1.00 0.00 C ATOM 711 CD2 TYR A 45 -3.635 -4.607 3.821 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.296 -4.199 1.661 1.00 0.00 C ATOM 713 CE2 TYR A 45 -4.196 -3.370 3.601 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.022 -3.167 2.520 1.00 0.00 C ATOM 715 OH TYR A 45 -5.536 -1.911 2.285 1.00 0.00 O ATOM 0 H TYR A 45 -3.374 -7.718 0.733 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.448 -6.243 2.307 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.934 -7.816 3.022 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.877 -7.098 4.221 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.967 -6.255 1.224 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.979 -4.750 4.667 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -5.940 -4.042 0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.987 -2.556 4.279 1.00 0.00 H new ATOM 0 HH TYR A 45 -5.658 -1.443 3.137 1.00 0.00 H new ATOM 864 N GLU A 54 -7.401 -4.278 -2.680 1.00 0.00 N ATOM 865 CA GLU A 54 -7.963 -2.978 -2.368 1.00 0.00 C ATOM 866 C GLU A 54 -7.208 -1.866 -3.085 1.00 0.00 C ATOM 867 O GLU A 54 -5.983 -1.927 -3.264 1.00 0.00 O ATOM 868 CB GLU A 54 -8.047 -2.770 -0.835 1.00 0.00 C ATOM 869 CG GLU A 54 -8.684 -1.460 -0.390 1.00 0.00 C ATOM 870 CD GLU A 54 -9.001 -1.448 1.089 1.00 0.00 C ATOM 871 OE1 GLU A 54 -8.102 -1.225 1.912 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.176 -1.675 1.441 1.00 0.00 O ATOM 0 HA GLU A 54 -8.986 -2.938 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.613 -3.595 -0.403 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.040 -2.824 -0.422 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.011 -0.634 -0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.600 -1.293 -0.957 1.00 0.00 H new ATOM 879 N TRP A 55 -7.965 -0.882 -3.523 1.00 0.00 N ATOM 880 CA TRP A 55 -7.461 0.229 -4.284 1.00 0.00 C ATOM 881 C TRP A 55 -7.380 1.459 -3.434 1.00 0.00 C ATOM 882 O TRP A 55 -8.396 1.911 -2.872 1.00 0.00 O ATOM 883 CB TRP A 55 -8.368 0.499 -5.475 1.00 0.00 C ATOM 884 CG TRP A 55 -8.363 -0.591 -6.478 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.078 -1.754 -6.443 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.590 -0.622 -7.667 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.801 -2.499 -7.562 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.885 -1.822 -8.329 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.675 0.261 -8.238 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.292 -2.164 -9.539 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -6.089 -0.077 -9.430 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.397 -1.281 -10.071 1.00 0.00 C ATOM 0 H TRP A 55 -8.970 -0.837 -3.353 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.461 -0.025 -4.636 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.387 0.650 -5.119 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.057 1.427 -5.956 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.758 -2.043 -5.655 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.209 -3.407 -7.787 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.432 1.194 -7.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.530 -3.092 -10.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.377 0.598 -9.882 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.916 -1.518 -11.008 1.00 0.00 H new ATOM 903 N VAL A 56 -6.206 2.005 -3.340 1.00 0.00 N ATOM 904 CA VAL A 56 -5.958 3.186 -2.551 1.00 0.00 C ATOM 905 C VAL A 56 -5.116 4.182 -3.328 1.00 0.00 C ATOM 906 O VAL A 56 -4.261 3.804 -4.117 1.00 0.00 O ATOM 907 CB VAL A 56 -5.289 2.861 -1.186 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.251 2.110 -0.300 1.00 0.00 C ATOM 909 CG2 VAL A 56 -4.030 2.037 -1.377 1.00 0.00 C ATOM 0 H VAL A 56 -5.378 1.642 -3.813 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.929 3.631 -2.335 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.019 3.805 -0.713 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.771 1.888 0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.138 2.720 -0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.541 1.178 -0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.583 1.825 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.280 1.100 -1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.320 2.594 -1.989 1.00 0.00 H new ATOM 919 N LYS A 57 -5.397 5.430 -3.135 1.00 0.00 N ATOM 920 CA LYS A 57 -4.705 6.503 -3.785 1.00 0.00 C ATOM 921 C LYS A 57 -3.398 6.833 -3.037 1.00 0.00 C ATOM 922 O LYS A 57 -3.252 6.486 -1.873 1.00 0.00 O ATOM 923 CB LYS A 57 -5.672 7.691 -3.834 1.00 0.00 C ATOM 924 CG LYS A 57 -5.131 8.957 -4.438 1.00 0.00 C ATOM 925 CD LYS A 57 -6.240 9.943 -4.725 1.00 0.00 C ATOM 926 CE LYS A 57 -7.042 10.341 -3.493 1.00 0.00 C ATOM 927 NZ LYS A 57 -8.035 11.388 -3.822 1.00 0.00 N ATOM 0 H LYS A 57 -6.134 5.743 -2.504 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.408 6.234 -4.799 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.556 7.392 -4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -6.001 7.908 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.408 9.407 -3.758 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.600 8.725 -5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.810 10.839 -5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.916 9.511 -5.463 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.551 9.466 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.368 10.705 -2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.723 12.299 -3.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.124 11.470 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.957 11.133 -3.414 1.00 0.00 H new ATOM 941 N ALA A 58 -2.466 7.512 -3.709 1.00 0.00 N ATOM 942 CA ALA A 58 -1.149 7.880 -3.138 1.00 0.00 C ATOM 943 C ALA A 58 -1.284 8.663 -1.832 1.00 0.00 C ATOM 944 O ALA A 58 -0.454 8.551 -0.922 1.00 0.00 O ATOM 945 CB ALA A 58 -0.365 8.709 -4.138 1.00 0.00 C ATOM 0 H ALA A 58 -2.595 7.828 -4.670 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.621 6.951 -2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.602 8.976 -3.711 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.212 8.131 -5.049 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.921 9.617 -4.373 1.00 0.00 H new ATOM 951 N ASP A 59 -2.352 9.423 -1.744 1.00 0.00 N ATOM 952 CA ASP A 59 -2.647 10.277 -0.584 1.00 0.00 C ATOM 953 C ASP A 59 -3.201 9.459 0.580 1.00 0.00 C ATOM 954 O ASP A 59 -3.468 9.988 1.649 1.00 0.00 O ATOM 955 CB ASP A 59 -3.689 11.343 -0.959 1.00 0.00 C ATOM 956 CG ASP A 59 -3.278 12.230 -2.110 1.00 0.00 C ATOM 957 OD1 ASP A 59 -3.562 11.881 -3.271 1.00 0.00 O ATOM 958 OD2 ASP A 59 -2.692 13.301 -1.879 1.00 0.00 O ATOM 0 H ASP A 59 -3.058 9.476 -2.478 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.711 10.748 -0.283 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.625 10.846 -1.214 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.886 11.966 -0.087 1.00 0.00 H new ATOM 963 N ARG A 60 -3.375 8.182 0.365 1.00 0.00 N ATOM 964 CA ARG A 60 -3.994 7.306 1.343 1.00 0.00 C ATOM 965 C ARG A 60 -2.938 6.326 1.884 1.00 0.00 C ATOM 966 O ARG A 60 -3.221 5.486 2.747 1.00 0.00 O ATOM 967 CB ARG A 60 -5.100 6.532 0.604 1.00 0.00 C ATOM 968 CG ARG A 60 -6.166 5.874 1.454 1.00 0.00 C ATOM 969 CD ARG A 60 -6.988 6.918 2.183 1.00 0.00 C ATOM 970 NE ARG A 60 -8.236 6.356 2.715 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.196 7.078 3.302 1.00 0.00 C ATOM 972 NH1 ARG A 60 -8.964 8.336 3.651 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.378 6.522 3.578 1.00 0.00 N ATOM 0 H ARG A 60 -3.093 7.711 -0.495 1.00 0.00 H new ATOM 0 HA ARG A 60 -4.406 7.867 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -5.592 7.219 -0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.626 5.760 -0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.816 5.266 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.700 5.202 2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.401 7.337 3.000 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.219 7.738 1.503 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.380 5.350 2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.051 8.755 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -9.698 8.885 4.099 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.550 5.545 3.341 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -11.109 7.074 4.026 1.00 0.00 H new ATOM 987 N ILE A 61 -1.718 6.463 1.391 1.00 0.00 N ATOM 988 CA ILE A 61 -0.668 5.515 1.687 1.00 0.00 C ATOM 989 C ILE A 61 0.468 6.163 2.509 1.00 0.00 C ATOM 990 O ILE A 61 0.701 7.376 2.445 1.00 0.00 O ATOM 991 CB ILE A 61 -0.088 4.922 0.350 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.214 4.326 -0.502 1.00 0.00 C ATOM 993 CG2 ILE A 61 0.974 3.857 0.612 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.744 3.712 -1.802 1.00 0.00 C ATOM 0 H ILE A 61 -1.434 7.229 0.780 1.00 0.00 H new ATOM 0 HA ILE A 61 -1.101 4.714 2.286 1.00 0.00 H new ATOM 0 HB ILE A 61 0.384 5.744 -0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.732 3.565 0.081 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.941 5.108 -0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.348 3.474 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.797 4.295 1.176 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.536 3.040 1.185 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.600 3.313 -2.346 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.252 4.474 -2.407 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.041 2.907 -1.591 1.00 0.00 H new ATOM 1006 N ILE A 62 1.137 5.336 3.275 1.00 0.00 N ATOM 1007 CA ILE A 62 2.306 5.670 4.038 1.00 0.00 C ATOM 1008 C ILE A 62 3.450 4.999 3.313 1.00 0.00 C ATOM 1009 O ILE A 62 3.518 3.754 3.242 1.00 0.00 O ATOM 1010 CB ILE A 62 2.278 5.103 5.510 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.169 5.705 6.400 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.634 5.268 6.198 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.248 5.339 6.025 1.00 0.00 C ATOM 0 H ILE A 62 0.862 4.360 3.386 1.00 0.00 H new ATOM 0 HA ILE A 62 2.385 6.754 4.120 1.00 0.00 H new ATOM 0 HB ILE A 62 2.048 4.044 5.395 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.345 5.391 7.429 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.261 6.791 6.378 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.580 4.867 7.210 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.396 4.729 5.635 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.894 6.326 6.240 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.942 5.817 6.716 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.455 5.679 5.010 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.370 4.257 6.077 1.00 0.00 H new ATOM 1025 N TRP A 63 4.292 5.790 2.753 1.00 0.00 N ATOM 1026 CA TRP A 63 5.381 5.311 1.972 1.00 0.00 C ATOM 1027 C TRP A 63 6.631 5.172 2.802 1.00 0.00 C ATOM 1028 O TRP A 63 6.892 5.999 3.673 1.00 0.00 O ATOM 1029 CB TRP A 63 5.631 6.243 0.782 1.00 0.00 C ATOM 1030 CG TRP A 63 4.510 6.216 -0.197 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.461 7.087 -0.295 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.316 5.233 -1.204 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.625 6.694 -1.310 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.135 5.554 -1.884 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.040 4.104 -1.595 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 2.659 4.784 -2.931 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.567 3.339 -2.634 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.390 3.678 -3.292 1.00 0.00 C ATOM 0 H TRP A 63 4.245 6.806 2.824 1.00 0.00 H new ATOM 0 HA TRP A 63 5.117 4.322 1.597 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.771 7.262 1.143 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.555 5.952 0.282 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.312 7.954 0.332 1.00 0.00 H new ATOM 0 HE1 TRP A 63 1.767 7.169 -1.592 1.00 0.00 H new ATOM 0 HE3 TRP A 63 5.956 3.837 -1.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 1.746 5.043 -3.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.117 2.463 -2.944 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.043 3.058 -4.105 1.00 0.00 H new ATOM 1049 N PRO A 64 7.378 4.082 2.616 1.00 0.00 N ATOM 1050 CA PRO A 64 8.680 3.937 3.221 1.00 0.00 C ATOM 1051 C PRO A 64 9.626 4.921 2.583 1.00 0.00 C ATOM 1052 O PRO A 64 9.839 4.880 1.354 1.00 0.00 O ATOM 1053 CB PRO A 64 9.094 2.505 2.889 1.00 0.00 C ATOM 1054 CG PRO A 64 7.840 1.834 2.474 1.00 0.00 C ATOM 1055 CD PRO A 64 7.003 2.894 1.845 1.00 0.00 C ATOM 0 HA PRO A 64 8.683 4.124 4.295 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.837 2.483 2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.539 2.012 3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.043 1.027 1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.332 1.391 3.330 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.223 3.011 0.784 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.938 2.675 1.927 1.00 0.00 H new