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 Single : A 8 THR OG1 : rot -41:sc= 0.0891 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 0.025 (180deg=-0.308) USER MOD Single : A 13 LYS NZ :NH3+ -126:sc= 0.488 (180deg=-0.864) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 52:sc= 1.27 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.15 USER MOD Single : A 32 THR OG1 : rot -101:sc= 0.298 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=-0.006) USER MOD Single : A 45 TYR OH : rot -90:sc= 0.174 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.578 -1.842 -7.455 1.00 0.00 N ATOM 107 CA THR A 8 5.853 -2.996 -6.992 1.00 0.00 C ATOM 108 C THR A 8 6.720 -3.862 -6.088 1.00 0.00 C ATOM 109 O THR A 8 7.959 -3.807 -6.147 1.00 0.00 O ATOM 110 CB THR A 8 5.305 -3.823 -8.160 1.00 0.00 C ATOM 111 OG1 THR A 8 6.371 -4.194 -9.050 1.00 0.00 O ATOM 112 CG2 THR A 8 4.259 -3.032 -8.908 1.00 0.00 C ATOM 0 HA THR A 8 5.005 -2.633 -6.411 1.00 0.00 H new ATOM 0 HB THR A 8 4.848 -4.729 -7.763 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.983 -3.437 -9.161 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.875 -3.628 -9.736 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.441 -2.780 -8.233 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.704 -2.116 -9.296 1.00 0.00 H new ATOM 120 N GLY A 9 6.082 -4.612 -5.218 1.00 0.00 N ATOM 121 CA GLY A 9 6.797 -5.475 -4.308 1.00 0.00 C ATOM 122 C GLY A 9 7.044 -4.801 -2.981 1.00 0.00 C ATOM 123 O GLY A 9 7.118 -5.467 -1.939 1.00 0.00 O ATOM 0 H GLY A 9 5.067 -4.641 -5.122 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.227 -6.391 -4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.749 -5.764 -4.753 1.00 0.00 H new ATOM 127 N THR A 10 7.166 -3.482 -3.023 1.00 0.00 N ATOM 128 CA THR A 10 7.395 -2.680 -1.855 1.00 0.00 C ATOM 129 C THR A 10 6.203 -2.785 -0.903 1.00 0.00 C ATOM 130 O THR A 10 5.037 -2.654 -1.315 1.00 0.00 O ATOM 131 CB THR A 10 7.623 -1.216 -2.265 1.00 0.00 C ATOM 132 OG1 THR A 10 8.709 -1.160 -3.219 1.00 0.00 O ATOM 133 CG2 THR A 10 7.970 -0.344 -1.059 1.00 0.00 C ATOM 0 H THR A 10 7.106 -2.942 -3.886 1.00 0.00 H new ATOM 0 HA THR A 10 8.284 -3.045 -1.340 1.00 0.00 H new ATOM 0 HB THR A 10 6.702 -0.835 -2.705 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.861 -0.230 -3.488 1.00 0.00 H new ATOM 0 HG21 THR A 10 8.124 0.684 -1.386 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.152 -0.377 -0.339 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.881 -0.717 -0.591 1.00 0.00 H new ATOM 141 N LYS A 11 6.508 -3.057 0.332 1.00 0.00 N ATOM 142 CA LYS A 11 5.516 -3.200 1.363 1.00 0.00 C ATOM 143 C LYS A 11 5.442 -1.905 2.130 1.00 0.00 C ATOM 144 O LYS A 11 6.419 -1.462 2.749 1.00 0.00 O ATOM 145 CB LYS A 11 5.872 -4.381 2.255 1.00 0.00 C ATOM 146 CG LYS A 11 6.068 -5.652 1.440 1.00 0.00 C ATOM 147 CD LYS A 11 6.736 -6.759 2.222 1.00 0.00 C ATOM 148 CE LYS A 11 6.981 -7.963 1.327 1.00 0.00 C ATOM 149 NZ LYS A 11 7.775 -7.609 0.120 1.00 0.00 N ATOM 0 H LYS A 11 7.465 -3.188 0.658 1.00 0.00 H new ATOM 0 HA LYS A 11 4.533 -3.406 0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.783 -4.158 2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.082 -4.536 2.989 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.099 -6.001 1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.669 -5.423 0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.681 -6.404 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.109 -7.046 3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.505 -8.734 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.025 -8.387 1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.163 -8.475 -0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.163 -7.128 -0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.555 -6.977 0.391 1.00 0.00 H new ATOM 163 N VAL A 12 4.322 -1.288 2.028 1.00 0.00 N ATOM 164 CA VAL A 12 4.073 0.013 2.573 1.00 0.00 C ATOM 165 C VAL A 12 2.957 -0.036 3.594 1.00 0.00 C ATOM 166 O VAL A 12 2.403 -1.097 3.892 1.00 0.00 O ATOM 167 CB VAL A 12 3.694 1.023 1.463 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.845 1.212 0.494 1.00 0.00 C ATOM 169 CG2 VAL A 12 2.449 0.553 0.720 1.00 0.00 C ATOM 0 H VAL A 12 3.516 -1.684 1.545 1.00 0.00 H new ATOM 0 HA VAL A 12 4.994 0.341 3.055 1.00 0.00 H new ATOM 0 HB VAL A 12 3.479 1.983 1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.557 1.926 -0.278 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.715 1.590 1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.091 0.256 0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.195 1.274 -0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.642 -0.419 0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.618 0.467 1.420 1.00 0.00 H new ATOM 179 N LYS A 13 2.634 1.101 4.103 1.00 0.00 N ATOM 180 CA LYS A 13 1.598 1.260 5.059 1.00 0.00 C ATOM 181 C LYS A 13 0.438 1.932 4.350 1.00 0.00 C ATOM 182 O LYS A 13 0.647 2.848 3.581 1.00 0.00 O ATOM 183 CB LYS A 13 2.126 2.152 6.159 1.00 0.00 C ATOM 184 CG LYS A 13 2.313 1.503 7.503 1.00 0.00 C ATOM 185 CD LYS A 13 1.000 1.141 8.122 1.00 0.00 C ATOM 186 CE LYS A 13 1.107 1.046 9.631 1.00 0.00 C ATOM 187 NZ LYS A 13 2.136 0.071 10.101 1.00 0.00 N ATOM 0 H LYS A 13 3.100 1.974 3.856 1.00 0.00 H new ATOM 0 HA LYS A 13 1.274 0.311 5.485 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.084 2.561 5.839 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.443 2.994 6.276 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.925 0.608 7.394 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.854 2.180 8.164 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.252 1.888 7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.657 0.188 7.719 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.343 2.032 10.032 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.137 0.761 10.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.699 -0.605 10.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.525 -0.443 9.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.902 0.581 10.586 1.00 0.00 H new ATOM 201 N VAL A 14 -0.749 1.463 4.571 1.00 0.00 N ATOM 202 CA VAL A 14 -1.913 1.966 3.876 1.00 0.00 C ATOM 203 C VAL A 14 -2.993 2.368 4.868 1.00 0.00 C ATOM 204 O VAL A 14 -3.262 1.658 5.825 1.00 0.00 O ATOM 205 CB VAL A 14 -2.476 0.898 2.883 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.737 1.388 2.191 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.429 0.520 1.846 1.00 0.00 C ATOM 0 H VAL A 14 -0.949 0.718 5.239 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.609 2.844 3.306 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.731 0.015 3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.100 0.619 1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.502 1.601 2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.515 2.296 1.630 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.843 -0.224 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.139 1.406 1.281 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.553 0.107 2.347 1.00 0.00 H new ATOM 217 N LYS A 15 -3.604 3.478 4.623 1.00 0.00 N ATOM 218 CA LYS A 15 -4.659 3.982 5.445 1.00 0.00 C ATOM 219 C LYS A 15 -5.961 3.825 4.684 1.00 0.00 C ATOM 220 O LYS A 15 -6.108 4.340 3.563 1.00 0.00 O ATOM 221 CB LYS A 15 -4.415 5.460 5.748 1.00 0.00 C ATOM 222 CG LYS A 15 -5.508 6.111 6.583 1.00 0.00 C ATOM 223 CD LYS A 15 -5.280 7.606 6.753 1.00 0.00 C ATOM 224 CE LYS A 15 -3.992 7.907 7.498 1.00 0.00 C ATOM 225 NZ LYS A 15 -3.802 9.355 7.693 1.00 0.00 N ATOM 0 H LYS A 15 -3.381 4.076 3.828 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.701 3.435 6.387 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.464 5.561 6.271 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.320 6.002 4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.475 5.943 6.109 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.547 5.636 7.563 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.251 8.081 5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.121 8.041 7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.007 7.408 8.467 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.147 7.500 6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.912 9.523 8.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.763 9.828 6.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.596 9.738 8.244 1.00 0.00 H new ATOM 239 N TYR A 16 -6.891 3.117 5.255 1.00 0.00 N ATOM 240 CA TYR A 16 -8.134 2.888 4.590 1.00 0.00 C ATOM 241 C TYR A 16 -9.268 3.152 5.552 1.00 0.00 C ATOM 242 O TYR A 16 -9.379 2.491 6.592 1.00 0.00 O ATOM 243 CB TYR A 16 -8.175 1.453 4.058 1.00 0.00 C ATOM 244 CG TYR A 16 -9.281 1.170 3.067 1.00 0.00 C ATOM 245 CD1 TYR A 16 -9.116 1.477 1.719 1.00 0.00 C ATOM 246 CD2 TYR A 16 -10.469 0.572 3.459 1.00 0.00 C ATOM 247 CE1 TYR A 16 -10.096 1.194 0.792 1.00 0.00 C ATOM 248 CE2 TYR A 16 -11.459 0.292 2.540 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.268 0.600 1.208 1.00 0.00 C ATOM 250 OH TYR A 16 -12.249 0.297 0.289 1.00 0.00 O ATOM 0 H TYR A 16 -6.810 2.690 6.178 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.238 3.564 3.742 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.218 1.229 3.586 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.281 0.772 4.902 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.200 1.947 1.393 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.621 0.322 4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.947 1.435 -0.250 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.382 -0.167 2.862 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.859 -0.216 -0.449 1.00 0.00 H new ATOM 351 N LYS A 23 -8.917 2.292 9.553 1.00 0.00 N ATOM 352 CA LYS A 23 -7.862 1.519 10.129 1.00 0.00 C ATOM 353 C LYS A 23 -6.643 1.672 9.251 1.00 0.00 C ATOM 354 O LYS A 23 -6.760 2.090 8.078 1.00 0.00 O ATOM 355 CB LYS A 23 -8.218 0.023 10.269 1.00 0.00 C ATOM 356 CG LYS A 23 -8.493 -0.693 8.953 1.00 0.00 C ATOM 357 CD LYS A 23 -9.908 -0.480 8.437 1.00 0.00 C ATOM 358 CE LYS A 23 -10.885 -1.314 9.229 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.276 -1.073 8.822 1.00 0.00 N ATOM 0 HA LYS A 23 -7.680 1.888 11.138 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.399 -0.485 10.779 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.097 -0.069 10.907 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.784 -0.344 8.202 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.319 -1.761 9.085 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.175 0.574 8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.962 -0.748 7.382 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.648 -2.370 9.099 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.775 -1.091 10.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.912 -1.666 9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.512 -0.071 8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.389 -1.311 7.816 1.00 0.00 H new ATOM 373 N ILE A 24 -5.500 1.370 9.782 1.00 0.00 N ATOM 374 CA ILE A 24 -4.292 1.473 9.029 1.00 0.00 C ATOM 375 C ILE A 24 -3.686 0.066 8.860 1.00 0.00 C ATOM 376 O ILE A 24 -3.396 -0.623 9.841 1.00 0.00 O ATOM 377 CB ILE A 24 -3.249 2.477 9.658 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.820 3.917 9.831 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.017 2.550 8.793 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.780 4.116 11.002 1.00 0.00 C ATOM 0 H ILE A 24 -5.379 1.048 10.742 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.540 1.890 8.053 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.008 2.091 10.648 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.984 4.607 9.950 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.335 4.196 8.912 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.303 3.245 9.235 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.564 1.561 8.721 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.292 2.897 7.797 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.114 5.153 11.026 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.642 3.460 10.881 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.270 3.877 11.935 1.00 0.00 H new ATOM 392 N TYR A 25 -3.535 -0.340 7.624 1.00 0.00 N ATOM 393 CA TYR A 25 -3.051 -1.658 7.243 1.00 0.00 C ATOM 394 C TYR A 25 -1.646 -1.542 6.661 1.00 0.00 C ATOM 395 O TYR A 25 -1.183 -0.453 6.373 1.00 0.00 O ATOM 396 CB TYR A 25 -3.905 -2.250 6.128 1.00 0.00 C ATOM 397 CG TYR A 25 -5.375 -2.527 6.387 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.780 -3.641 7.094 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.358 -1.727 5.823 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.111 -3.955 7.235 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.689 -2.024 5.974 1.00 0.00 C ATOM 402 CZ TYR A 25 -8.060 -3.143 6.675 1.00 0.00 C ATOM 403 OH TYR A 25 -9.388 -3.457 6.804 1.00 0.00 O ATOM 0 H TYR A 25 -3.751 0.253 6.823 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.081 -2.281 8.137 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.844 -1.575 5.275 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.443 -3.189 5.825 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.036 -4.280 7.546 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.070 -0.855 5.255 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.406 -4.837 7.784 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.441 -1.380 5.543 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.930 -2.778 6.350 1.00 0.00 H new ATOM 413 N GLU A 26 -0.975 -2.652 6.518 1.00 0.00 N ATOM 414 CA GLU A 26 0.297 -2.700 5.821 1.00 0.00 C ATOM 415 C GLU A 26 0.062 -3.544 4.572 1.00 0.00 C ATOM 416 O GLU A 26 -0.628 -4.570 4.649 1.00 0.00 O ATOM 417 CB GLU A 26 1.373 -3.320 6.706 1.00 0.00 C ATOM 418 CG GLU A 26 1.436 -2.668 8.068 1.00 0.00 C ATOM 419 CD GLU A 26 2.633 -3.048 8.865 1.00 0.00 C ATOM 420 OE1 GLU A 26 2.755 -4.208 9.280 1.00 0.00 O ATOM 421 OE2 GLU A 26 3.481 -2.168 9.099 1.00 0.00 O ATOM 0 H GLU A 26 -1.288 -3.553 6.879 1.00 0.00 H new ATOM 0 HA GLU A 26 0.647 -1.701 5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.175 -4.385 6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.342 -3.228 6.216 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.424 -1.585 7.942 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.540 -2.933 8.628 1.00 0.00 H new ATOM 428 N ALA A 27 0.583 -3.133 3.442 1.00 0.00 N ATOM 429 CA ALA A 27 0.267 -3.795 2.186 1.00 0.00 C ATOM 430 C ALA A 27 1.425 -3.753 1.218 1.00 0.00 C ATOM 431 O ALA A 27 2.302 -2.932 1.350 1.00 0.00 O ATOM 432 CB ALA A 27 -0.922 -3.107 1.550 1.00 0.00 C ATOM 0 H ALA A 27 1.227 -2.346 3.359 1.00 0.00 H new ATOM 0 HA ALA A 27 0.046 -4.839 2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.165 -3.598 0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.779 -3.166 2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.680 -2.061 1.362 1.00 0.00 H new ATOM 438 N SER A 28 1.413 -4.627 0.249 1.00 0.00 N ATOM 439 CA SER A 28 2.410 -4.630 -0.781 1.00 0.00 C ATOM 440 C SER A 28 1.820 -4.056 -2.069 1.00 0.00 C ATOM 441 O SER A 28 0.624 -4.273 -2.370 1.00 0.00 O ATOM 442 CB SER A 28 2.942 -6.054 -0.986 1.00 0.00 C ATOM 443 OG SER A 28 1.879 -6.978 -1.183 1.00 0.00 O ATOM 0 H SER A 28 0.709 -5.358 0.153 1.00 0.00 H new ATOM 0 HA SER A 28 3.250 -4.001 -0.486 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.610 -6.075 -1.847 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.531 -6.353 -0.119 1.00 0.00 H new ATOM 0 HG SER A 28 2.247 -7.877 -1.313 1.00 0.00 H new ATOM 449 N ILE A 29 2.619 -3.291 -2.790 1.00 0.00 N ATOM 450 CA ILE A 29 2.189 -2.690 -4.041 1.00 0.00 C ATOM 451 C ILE A 29 2.245 -3.738 -5.142 1.00 0.00 C ATOM 452 O ILE A 29 3.293 -4.358 -5.359 1.00 0.00 O ATOM 453 CB ILE A 29 3.102 -1.502 -4.452 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.261 -0.488 -3.304 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.559 -0.812 -5.707 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.965 0.103 -2.803 1.00 0.00 C ATOM 0 H ILE A 29 3.579 -3.069 -2.528 1.00 0.00 H new ATOM 0 HA ILE A 29 1.174 -2.317 -3.901 1.00 0.00 H new ATOM 0 HB ILE A 29 4.089 -1.907 -4.676 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.767 -0.977 -2.472 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.909 0.322 -3.639 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.213 0.017 -5.978 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.521 -1.528 -6.528 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.556 -0.434 -5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.173 0.805 -1.996 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.464 0.625 -3.618 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.321 -0.694 -2.433 1.00 0.00 H new ATOM 468 N LYS A 30 1.139 -3.949 -5.822 1.00 0.00 N ATOM 469 CA LYS A 30 1.098 -4.930 -6.883 1.00 0.00 C ATOM 470 C LYS A 30 0.974 -4.215 -8.251 1.00 0.00 C ATOM 471 O LYS A 30 1.509 -4.681 -9.258 1.00 0.00 O ATOM 472 CB LYS A 30 -0.077 -5.900 -6.636 1.00 0.00 C ATOM 473 CG LYS A 30 0.147 -7.354 -7.093 1.00 0.00 C ATOM 474 CD LYS A 30 0.261 -7.535 -8.604 1.00 0.00 C ATOM 475 CE LYS A 30 -1.051 -7.254 -9.329 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.944 -7.560 -10.766 1.00 0.00 N ATOM 0 H LYS A 30 0.260 -3.457 -5.660 1.00 0.00 H new ATOM 0 HA LYS A 30 2.020 -5.511 -6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.302 -5.905 -5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.958 -5.511 -7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.056 -7.732 -6.625 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.677 -7.967 -6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.034 -6.870 -8.989 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.581 -8.554 -8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.849 -7.850 -8.886 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.325 -6.207 -9.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.852 -7.359 -11.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.199 -6.973 -11.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.706 -8.565 -10.890 1.00 0.00 H new ATOM 490 N SER A 31 0.267 -3.087 -8.286 1.00 0.00 N ATOM 491 CA SER A 31 0.096 -2.299 -9.522 1.00 0.00 C ATOM 492 C SER A 31 -0.276 -0.851 -9.169 1.00 0.00 C ATOM 493 O SER A 31 -0.533 -0.550 -7.998 1.00 0.00 O ATOM 494 CB SER A 31 -1.023 -2.909 -10.403 1.00 0.00 C ATOM 495 OG SER A 31 -0.766 -4.271 -10.713 1.00 0.00 O ATOM 0 H SER A 31 -0.202 -2.690 -7.472 1.00 0.00 H new ATOM 0 HA SER A 31 1.036 -2.316 -10.074 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.979 -2.828 -9.885 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.112 -2.336 -11.326 1.00 0.00 H new ATOM 0 HG SER A 31 -1.493 -4.623 -11.268 1.00 0.00 H new ATOM 501 N THR A 32 -0.262 0.036 -10.147 1.00 0.00 N ATOM 502 CA THR A 32 -0.709 1.410 -9.965 1.00 0.00 C ATOM 503 C THR A 32 -1.392 1.859 -11.246 1.00 0.00 C ATOM 504 O THR A 32 -0.940 1.518 -12.337 1.00 0.00 O ATOM 505 CB THR A 32 0.459 2.366 -9.720 1.00 0.00 C ATOM 506 OG1 THR A 32 1.452 1.731 -8.910 1.00 0.00 O ATOM 507 CG2 THR A 32 -0.038 3.569 -8.979 1.00 0.00 C ATOM 0 H THR A 32 0.060 -0.174 -11.092 1.00 0.00 H new ATOM 0 HA THR A 32 -1.373 1.434 -9.101 1.00 0.00 H new ATOM 0 HB THR A 32 0.887 2.650 -10.681 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.370 2.045 -7.985 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.790 4.255 -8.801 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.803 4.071 -9.571 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.463 3.258 -8.025 1.00 0.00 H new ATOM 515 N GLU A 33 -2.445 2.599 -11.119 1.00 0.00 N ATOM 516 CA GLU A 33 -3.176 3.116 -12.264 1.00 0.00 C ATOM 517 C GLU A 33 -3.685 4.487 -11.991 1.00 0.00 C ATOM 518 O GLU A 33 -3.907 4.862 -10.851 1.00 0.00 O ATOM 519 CB GLU A 33 -4.340 2.231 -12.702 1.00 0.00 C ATOM 520 CG GLU A 33 -3.928 0.964 -13.417 1.00 0.00 C ATOM 521 CD GLU A 33 -5.102 0.181 -13.927 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.782 0.646 -14.879 1.00 0.00 O ATOM 523 OE2 GLU A 33 -5.378 -0.896 -13.405 1.00 0.00 O ATOM 0 H GLU A 33 -2.837 2.872 -10.218 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.456 3.133 -13.082 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.927 1.963 -11.824 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.992 2.808 -13.358 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.275 1.218 -14.252 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.348 0.340 -12.737 1.00 0.00 H new ATOM 530 N ILE A 34 -3.854 5.231 -13.021 1.00 0.00 N ATOM 531 CA ILE A 34 -4.343 6.565 -12.916 1.00 0.00 C ATOM 532 C ILE A 34 -5.738 6.574 -13.469 1.00 0.00 C ATOM 533 O ILE A 34 -5.969 6.147 -14.602 1.00 0.00 O ATOM 534 CB ILE A 34 -3.465 7.609 -13.698 1.00 0.00 C ATOM 535 CG1 ILE A 34 -2.027 7.740 -13.140 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.130 8.983 -13.692 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.152 6.512 -13.240 1.00 0.00 C ATOM 0 H ILE A 34 -3.655 4.931 -13.976 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.312 6.862 -11.868 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.388 7.230 -14.717 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.530 8.557 -13.664 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.093 8.028 -12.091 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.507 9.691 -14.238 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.107 8.916 -14.170 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.251 9.324 -12.664 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.171 6.729 -12.817 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.612 5.692 -12.689 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.041 6.229 -14.287 1.00 0.00 H new ATOM 549 N ASP A 35 -6.654 7.010 -12.685 1.00 0.00 N ATOM 550 CA ASP A 35 -8.021 7.077 -13.110 1.00 0.00 C ATOM 551 C ASP A 35 -8.519 8.475 -12.907 1.00 0.00 C ATOM 552 O ASP A 35 -8.742 8.902 -11.776 1.00 0.00 O ATOM 553 CB ASP A 35 -8.900 6.083 -12.341 1.00 0.00 C ATOM 554 CG ASP A 35 -10.305 5.996 -12.910 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.530 5.167 -13.829 1.00 0.00 O ATOM 556 OD2 ASP A 35 -11.215 6.723 -12.445 1.00 0.00 O ATOM 0 H ASP A 35 -6.488 7.332 -11.731 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.076 6.808 -14.165 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.438 5.096 -12.368 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.952 6.382 -11.294 1.00 0.00 H new ATOM 561 N ASP A 36 -8.618 9.190 -13.999 1.00 0.00 N ATOM 562 CA ASP A 36 -9.111 10.566 -14.056 1.00 0.00 C ATOM 563 C ASP A 36 -8.427 11.495 -13.049 1.00 0.00 C ATOM 564 O ASP A 36 -9.009 11.896 -12.036 1.00 0.00 O ATOM 565 CB ASP A 36 -10.642 10.651 -13.973 1.00 0.00 C ATOM 566 CG ASP A 36 -11.162 12.058 -14.181 1.00 0.00 C ATOM 567 OD1 ASP A 36 -11.226 12.513 -15.345 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.526 12.733 -13.195 1.00 0.00 O ATOM 0 H ASP A 36 -8.350 8.827 -14.914 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.830 10.933 -15.043 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.079 9.992 -14.723 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.970 10.287 -12.999 1.00 0.00 H new ATOM 573 N GLY A 37 -7.152 11.690 -13.249 1.00 0.00 N ATOM 574 CA GLY A 37 -6.405 12.629 -12.436 1.00 0.00 C ATOM 575 C GLY A 37 -5.839 12.046 -11.147 1.00 0.00 C ATOM 576 O GLY A 37 -4.858 12.570 -10.613 1.00 0.00 O ATOM 0 H GLY A 37 -6.603 11.215 -13.966 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.583 13.029 -13.030 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.054 13.468 -12.185 1.00 0.00 H new ATOM 580 N GLU A 38 -6.425 10.987 -10.638 1.00 0.00 N ATOM 581 CA GLU A 38 -5.944 10.418 -9.400 1.00 0.00 C ATOM 582 C GLU A 38 -5.245 9.093 -9.608 1.00 0.00 C ATOM 583 O GLU A 38 -5.655 8.276 -10.435 1.00 0.00 O ATOM 584 CB GLU A 38 -7.041 10.357 -8.323 1.00 0.00 C ATOM 585 CG GLU A 38 -8.321 9.638 -8.717 1.00 0.00 C ATOM 586 CD GLU A 38 -9.423 9.890 -7.719 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.869 11.057 -7.619 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.857 8.960 -7.016 1.00 0.00 O ATOM 0 H GLU A 38 -7.224 10.508 -11.054 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.183 11.098 -9.017 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.629 9.867 -7.440 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.295 11.377 -8.033 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.639 9.973 -9.704 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.131 8.567 -8.789 1.00 0.00 H new ATOM 595 N VAL A 39 -4.165 8.907 -8.878 1.00 0.00 N ATOM 596 CA VAL A 39 -3.365 7.713 -8.997 1.00 0.00 C ATOM 597 C VAL A 39 -3.746 6.777 -7.888 1.00 0.00 C ATOM 598 O VAL A 39 -3.600 7.099 -6.704 1.00 0.00 O ATOM 599 CB VAL A 39 -1.837 7.993 -8.904 1.00 0.00 C ATOM 600 CG1 VAL A 39 -1.014 6.786 -9.382 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.447 9.269 -9.641 1.00 0.00 C ATOM 0 H VAL A 39 -3.821 9.577 -8.190 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.558 7.285 -9.980 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.602 8.151 -7.851 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.049 7.016 -9.304 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.244 5.920 -8.762 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.262 6.565 -10.420 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.372 9.427 -9.551 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.713 9.177 -10.694 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.976 10.117 -9.206 1.00 0.00 H new ATOM 611 N LEU A 40 -4.251 5.662 -8.266 1.00 0.00 N ATOM 612 CA LEU A 40 -4.660 4.662 -7.356 1.00 0.00 C ATOM 613 C LEU A 40 -3.694 3.512 -7.450 1.00 0.00 C ATOM 614 O LEU A 40 -3.259 3.135 -8.535 1.00 0.00 O ATOM 615 CB LEU A 40 -6.074 4.200 -7.693 1.00 0.00 C ATOM 616 CG LEU A 40 -7.166 5.268 -7.621 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.478 4.707 -8.128 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.323 5.779 -6.192 1.00 0.00 C ATOM 0 H LEU A 40 -4.395 5.414 -9.245 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.665 5.056 -6.340 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.068 3.783 -8.700 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.341 3.390 -7.014 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.875 6.106 -8.254 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.248 5.476 -8.072 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.361 4.385 -9.163 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.771 3.855 -7.514 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.104 6.538 -6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.595 4.951 -5.537 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.382 6.213 -5.855 1.00 0.00 H new ATOM 630 N TYR A 41 -3.356 2.980 -6.347 1.00 0.00 N ATOM 631 CA TYR A 41 -2.442 1.897 -6.270 1.00 0.00 C ATOM 632 C TYR A 41 -3.219 0.670 -5.921 1.00 0.00 C ATOM 633 O TYR A 41 -4.206 0.751 -5.202 1.00 0.00 O ATOM 634 CB TYR A 41 -1.383 2.166 -5.184 1.00 0.00 C ATOM 635 CG TYR A 41 -0.448 3.340 -5.457 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.869 4.665 -5.333 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.869 3.117 -5.822 1.00 0.00 C ATOM 638 CE1 TYR A 41 -0.018 5.706 -5.563 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.735 4.173 -6.060 1.00 0.00 C ATOM 640 CZ TYR A 41 1.283 5.465 -5.925 1.00 0.00 C ATOM 641 OH TYR A 41 2.139 6.525 -6.158 1.00 0.00 O ATOM 0 H TYR A 41 -3.712 3.287 -5.442 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.928 1.772 -7.223 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.895 2.344 -4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.781 1.266 -5.057 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.890 4.870 -5.049 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.228 2.103 -5.923 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.369 6.722 -5.460 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.758 3.982 -6.350 1.00 0.00 H new ATOM 0 HH TYR A 41 3.024 6.183 -6.404 1.00 0.00 H new ATOM 651 N LEU A 42 -2.785 -0.446 -6.414 1.00 0.00 N ATOM 652 CA LEU A 42 -3.447 -1.693 -6.170 1.00 0.00 C ATOM 653 C LEU A 42 -2.565 -2.441 -5.216 1.00 0.00 C ATOM 654 O LEU A 42 -1.456 -2.897 -5.575 1.00 0.00 O ATOM 655 CB LEU A 42 -3.669 -2.445 -7.515 1.00 0.00 C ATOM 656 CG LEU A 42 -4.507 -3.759 -7.516 1.00 0.00 C ATOM 657 CD1 LEU A 42 -3.716 -4.947 -7.006 1.00 0.00 C ATOM 658 CD2 LEU A 42 -5.780 -3.589 -6.703 1.00 0.00 C ATOM 0 H LEU A 42 -1.955 -0.521 -7.002 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.439 -1.571 -5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.146 -1.750 -8.206 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.687 -2.680 -7.926 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.771 -3.963 -8.554 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.344 -5.838 -7.026 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.844 -5.103 -7.641 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.391 -4.756 -5.983 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.348 -4.519 -6.718 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.524 -3.337 -5.674 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.382 -2.789 -7.133 1.00 0.00 H new ATOM 670 N VAL A 43 -3.012 -2.474 -3.992 1.00 0.00 N ATOM 671 CA VAL A 43 -2.264 -3.012 -2.894 1.00 0.00 C ATOM 672 C VAL A 43 -3.079 -4.106 -2.208 1.00 0.00 C ATOM 673 O VAL A 43 -4.312 -4.120 -2.288 1.00 0.00 O ATOM 674 CB VAL A 43 -1.955 -1.866 -1.851 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.343 -0.660 -2.543 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.205 -1.443 -1.070 1.00 0.00 C ATOM 0 H VAL A 43 -3.930 -2.118 -3.725 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.329 -3.430 -3.267 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.239 -2.272 -1.137 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.138 0.117 -1.807 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.413 -0.953 -3.030 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.038 -0.277 -3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.944 -0.653 -0.365 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.960 -1.075 -1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.600 -2.300 -0.525 1.00 0.00 H new ATOM 686 N HIS A 44 -2.417 -5.022 -1.571 1.00 0.00 N ATOM 687 CA HIS A 44 -3.113 -6.022 -0.776 1.00 0.00 C ATOM 688 C HIS A 44 -2.536 -6.088 0.596 1.00 0.00 C ATOM 689 O HIS A 44 -1.323 -6.229 0.759 1.00 0.00 O ATOM 690 CB HIS A 44 -3.251 -7.415 -1.446 1.00 0.00 C ATOM 691 CG HIS A 44 -2.004 -8.022 -2.017 1.00 0.00 C ATOM 692 ND1 HIS A 44 -1.801 -8.120 -3.363 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.934 -8.615 -1.434 1.00 0.00 C ATOM 694 CE1 HIS A 44 -0.670 -8.738 -3.600 1.00 0.00 C ATOM 695 NE2 HIS A 44 -0.121 -9.052 -2.450 1.00 0.00 N ATOM 0 H HIS A 44 -1.401 -5.109 -1.577 1.00 0.00 H new ATOM 0 HA HIS A 44 -4.146 -5.683 -0.700 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.658 -8.107 -0.708 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.986 -7.335 -2.247 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.755 -8.723 -0.374 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.259 -8.952 -4.576 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.766 -9.541 -2.331 1.00 0.00 H new ATOM 704 N TYR A 45 -3.409 -5.939 1.575 1.00 0.00 N ATOM 705 CA TYR A 45 -3.037 -5.849 2.980 1.00 0.00 C ATOM 706 C TYR A 45 -2.452 -7.170 3.426 1.00 0.00 C ATOM 707 O TYR A 45 -3.173 -8.142 3.599 1.00 0.00 O ATOM 708 CB TYR A 45 -4.263 -5.477 3.825 1.00 0.00 C ATOM 709 CG TYR A 45 -5.104 -4.349 3.234 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.543 -3.121 2.903 1.00 0.00 C ATOM 711 CD2 TYR A 45 -6.465 -4.522 3.009 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.311 -2.107 2.366 1.00 0.00 C ATOM 713 CE2 TYR A 45 -7.235 -3.513 2.475 1.00 0.00 C ATOM 714 CZ TYR A 45 -6.654 -2.310 2.155 1.00 0.00 C ATOM 715 OH TYR A 45 -7.422 -1.308 1.629 1.00 0.00 O ATOM 0 H TYR A 45 -4.415 -5.876 1.416 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.287 -5.070 3.114 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.891 -6.360 3.945 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.930 -5.185 4.821 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.488 -2.957 3.069 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.927 -5.466 3.258 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.859 -1.159 2.113 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -8.291 -3.667 2.308 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.787 -0.760 2.355 1.00 0.00 H new ATOM 864 N GLU A 54 -6.969 -3.807 -3.010 1.00 0.00 N ATOM 865 CA GLU A 54 -7.740 -2.603 -2.990 1.00 0.00 C ATOM 866 C GLU A 54 -6.949 -1.451 -3.559 1.00 0.00 C ATOM 867 O GLU A 54 -5.711 -1.468 -3.571 1.00 0.00 O ATOM 868 CB GLU A 54 -8.211 -2.307 -1.560 1.00 0.00 C ATOM 869 CG GLU A 54 -9.131 -1.103 -1.418 1.00 0.00 C ATOM 870 CD GLU A 54 -10.413 -1.222 -2.208 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.378 -1.159 -3.460 1.00 0.00 O ATOM 872 OE2 GLU A 54 -11.487 -1.357 -1.599 1.00 0.00 O ATOM 0 HA GLU A 54 -8.620 -2.736 -3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.727 -3.186 -1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.335 -2.151 -0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.375 -0.966 -0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.597 -0.209 -1.741 1.00 0.00 H new ATOM 879 N TRP A 55 -7.678 -0.493 -4.043 1.00 0.00 N ATOM 880 CA TRP A 55 -7.151 0.683 -4.645 1.00 0.00 C ATOM 881 C TRP A 55 -7.164 1.830 -3.668 1.00 0.00 C ATOM 882 O TRP A 55 -8.218 2.175 -3.101 1.00 0.00 O ATOM 883 CB TRP A 55 -7.988 1.033 -5.850 1.00 0.00 C ATOM 884 CG TRP A 55 -7.966 -0.031 -6.895 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.762 -1.134 -6.957 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.084 -0.106 -8.017 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.450 -1.871 -8.064 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.419 -1.266 -8.730 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.048 0.699 -8.490 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.756 -1.642 -9.890 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.390 0.326 -9.638 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.745 -0.835 -10.326 1.00 0.00 C ATOM 0 H TRP A 55 -8.698 -0.514 -4.026 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.120 0.499 -4.946 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.017 1.206 -5.535 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.626 1.967 -6.280 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.526 -1.388 -6.238 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.912 -2.735 -8.349 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.768 1.599 -7.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.029 -2.538 -10.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.586 0.941 -10.013 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.207 -1.101 -11.224 1.00 0.00 H new ATOM 903 N VAL A 56 -6.014 2.396 -3.451 1.00 0.00 N ATOM 904 CA VAL A 56 -5.845 3.542 -2.579 1.00 0.00 C ATOM 905 C VAL A 56 -4.925 4.549 -3.248 1.00 0.00 C ATOM 906 O VAL A 56 -4.048 4.165 -4.005 1.00 0.00 O ATOM 907 CB VAL A 56 -5.260 3.147 -1.183 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.254 2.317 -0.386 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.944 2.384 -1.335 1.00 0.00 C ATOM 0 H VAL A 56 -5.145 2.075 -3.879 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.830 3.976 -2.408 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.066 4.071 -0.638 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.820 2.057 0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.166 2.893 -0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.489 1.405 -0.935 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.559 2.122 -0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.115 1.475 -1.911 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.218 3.011 -1.853 1.00 0.00 H new ATOM 919 N LYS A 57 -5.144 5.818 -3.004 1.00 0.00 N ATOM 920 CA LYS A 57 -4.285 6.861 -3.565 1.00 0.00 C ATOM 921 C LYS A 57 -3.004 6.933 -2.777 1.00 0.00 C ATOM 922 O LYS A 57 -2.914 6.367 -1.692 1.00 0.00 O ATOM 923 CB LYS A 57 -4.955 8.225 -3.478 1.00 0.00 C ATOM 924 CG LYS A 57 -6.212 8.381 -4.282 1.00 0.00 C ATOM 925 CD LYS A 57 -6.883 9.683 -3.911 1.00 0.00 C ATOM 926 CE LYS A 57 -8.259 9.807 -4.514 1.00 0.00 C ATOM 927 NZ LYS A 57 -8.954 11.030 -4.056 1.00 0.00 N ATOM 0 H LYS A 57 -5.907 6.165 -2.422 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.094 6.611 -4.609 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.185 8.431 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.241 8.982 -3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.980 8.369 -5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.885 7.545 -4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.956 9.756 -2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.265 10.516 -4.246 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.179 9.820 -5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.852 8.932 -4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.896 11.078 -4.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.053 11.006 -3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.402 11.867 -4.331 1.00 0.00 H new ATOM 941 N ALA A 58 -2.043 7.686 -3.277 1.00 0.00 N ATOM 942 CA ALA A 58 -0.773 7.863 -2.587 1.00 0.00 C ATOM 943 C ALA A 58 -0.982 8.614 -1.268 1.00 0.00 C ATOM 944 O ALA A 58 -0.227 8.452 -0.323 1.00 0.00 O ATOM 945 CB ALA A 58 0.202 8.594 -3.473 1.00 0.00 C ATOM 0 H ALA A 58 -2.115 8.188 -4.162 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.358 6.882 -2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 58 1.148 8.721 -2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 58 0.368 8.019 -4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.203 9.572 -3.731 1.00 0.00 H new ATOM 951 N ASP A 59 -2.050 9.407 -1.231 1.00 0.00 N ATOM 952 CA ASP A 59 -2.497 10.175 -0.044 1.00 0.00 C ATOM 953 C ASP A 59 -2.827 9.213 1.083 1.00 0.00 C ATOM 954 O ASP A 59 -2.651 9.495 2.275 1.00 0.00 O ATOM 955 CB ASP A 59 -3.813 10.910 -0.379 1.00 0.00 C ATOM 956 CG ASP A 59 -3.743 11.804 -1.586 1.00 0.00 C ATOM 957 OD1 ASP A 59 -3.554 11.301 -2.721 1.00 0.00 O ATOM 958 OD2 ASP A 59 -3.860 13.034 -1.445 1.00 0.00 O ATOM 0 H ASP A 59 -2.653 9.545 -2.042 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.707 10.870 0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.597 10.169 -0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.109 11.508 0.483 1.00 0.00 H new ATOM 963 N ARG A 60 -3.282 8.067 0.677 1.00 0.00 N ATOM 964 CA ARG A 60 -3.794 7.046 1.545 1.00 0.00 C ATOM 965 C ARG A 60 -2.738 6.012 1.859 1.00 0.00 C ATOM 966 O ARG A 60 -3.019 4.999 2.475 1.00 0.00 O ATOM 967 CB ARG A 60 -4.989 6.407 0.847 1.00 0.00 C ATOM 968 CG ARG A 60 -6.154 7.359 0.679 1.00 0.00 C ATOM 969 CD ARG A 60 -6.955 7.495 1.955 1.00 0.00 C ATOM 970 NE ARG A 60 -7.639 6.236 2.253 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.956 6.045 2.113 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.790 7.085 2.078 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.444 4.810 2.083 1.00 0.00 N ATOM 0 H ARG A 60 -3.309 7.805 -0.308 1.00 0.00 H new ATOM 0 HA ARG A 60 -4.097 7.482 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.679 6.044 -0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.316 5.539 1.420 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.783 8.338 0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.802 7.003 -0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.296 7.765 2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.684 8.299 1.853 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.076 5.454 2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.425 8.034 2.158 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.793 6.931 1.971 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -8.815 4.011 2.167 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.447 4.661 1.976 1.00 0.00 H new ATOM 987 N ILE A 61 -1.531 6.270 1.445 1.00 0.00 N ATOM 988 CA ILE A 61 -0.451 5.369 1.684 1.00 0.00 C ATOM 989 C ILE A 61 0.615 6.105 2.486 1.00 0.00 C ATOM 990 O ILE A 61 0.706 7.327 2.411 1.00 0.00 O ATOM 991 CB ILE A 61 0.157 4.868 0.333 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.922 4.220 -0.529 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.281 3.878 0.567 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.421 3.720 -1.860 1.00 0.00 C ATOM 0 H ILE A 61 -1.272 7.113 0.932 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.813 4.501 2.236 1.00 0.00 H new ATOM 0 HB ILE A 61 0.563 5.736 -0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.360 3.386 0.020 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.720 4.943 -0.700 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.682 3.549 -0.392 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.071 4.355 1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.899 3.017 1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.246 3.273 -2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.010 4.553 -2.430 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.355 2.972 -1.699 1.00 0.00 H new ATOM 1006 N ILE A 62 1.361 5.389 3.276 1.00 0.00 N ATOM 1007 CA ILE A 62 2.474 5.948 3.967 1.00 0.00 C ATOM 1008 C ILE A 62 3.714 5.394 3.298 1.00 0.00 C ATOM 1009 O ILE A 62 4.032 4.204 3.430 1.00 0.00 O ATOM 1010 CB ILE A 62 2.526 5.609 5.511 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.272 6.093 6.280 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.784 6.185 6.156 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.079 5.149 6.253 1.00 0.00 C ATOM 0 H ILE A 62 1.209 4.397 3.456 1.00 0.00 H new ATOM 0 HA ILE A 62 2.395 7.034 3.912 1.00 0.00 H new ATOM 0 HB ILE A 62 2.548 4.521 5.580 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.550 6.268 7.319 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.962 7.053 5.867 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.795 5.937 7.217 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.666 5.761 5.676 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.791 7.268 6.036 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.743 5.585 6.821 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.237 4.991 5.222 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.361 4.194 6.697 1.00 0.00 H new ATOM 1025 N TRP A 63 4.347 6.230 2.519 1.00 0.00 N ATOM 1026 CA TRP A 63 5.557 5.865 1.824 1.00 0.00 C ATOM 1027 C TRP A 63 6.734 6.210 2.687 1.00 0.00 C ATOM 1028 O TRP A 63 6.792 7.329 3.218 1.00 0.00 O ATOM 1029 CB TRP A 63 5.665 6.613 0.495 1.00 0.00 C ATOM 1030 CG TRP A 63 4.600 6.250 -0.480 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.427 6.906 -0.701 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.612 5.133 -1.367 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.711 6.261 -1.672 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.420 5.170 -2.098 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.523 4.105 -1.614 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.112 4.222 -3.056 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.214 3.161 -2.571 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.017 3.228 -3.280 1.00 0.00 C ATOM 0 H TRP A 63 4.039 7.187 2.347 1.00 0.00 H new ATOM 0 HA TRP A 63 5.539 4.795 1.617 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.621 7.685 0.686 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.639 6.408 0.050 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.110 7.801 -0.187 1.00 0.00 H new ATOM 0 HE1 TRP A 63 1.797 6.547 -2.022 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.452 4.050 -1.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.185 4.268 -3.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.909 2.360 -2.773 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.801 2.475 -4.024 1.00 0.00 H new ATOM 1049 N PRO A 64 7.677 5.276 2.898 1.00 0.00 N ATOM 1050 CA PRO A 64 8.833 5.563 3.715 1.00 0.00 C ATOM 1051 C PRO A 64 9.734 6.571 3.054 1.00 0.00 C ATOM 1052 O PRO A 64 10.334 6.316 1.994 1.00 0.00 O ATOM 1053 CB PRO A 64 9.530 4.206 3.875 1.00 0.00 C ATOM 1054 CG PRO A 64 8.515 3.203 3.448 1.00 0.00 C ATOM 1055 CD PRO A 64 7.671 3.888 2.418 1.00 0.00 C ATOM 0 HA PRO A 64 8.564 6.004 4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.427 4.147 3.259 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.840 4.040 4.907 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.993 2.315 3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.910 2.875 4.293 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.095 3.800 1.418 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.663 3.475 2.375 1.00 0.00 H new