USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 408 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 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 38 ASN : amide:sc= -0.0538 K(o=-0.054,f=0.55) USER MOD Set 2.1: A 9 ASN : amide:sc= 1.29 K(o=2.4,f=-3.8!) USER MOD Set 2.2: A 14 LYS NZ :NH3+ -172:sc= 1.13 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 31:sc= 0.108 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= 0.998 (180deg=0.612) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 1.28 (180deg=-0.179) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0863 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -150:sc= 1.31 (180deg=0.14) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 95:sc= 1.31 USER MOD Single : A 51 LYS NZ :NH3+ 164:sc= 1.18 (180deg=0.692) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0124 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 3 -11.447 -1.172 3.134 1.00 0.00 N ATOM 26 CA THR A 3 -10.218 -1.103 3.901 1.00 0.00 C ATOM 27 C THR A 3 -9.102 -1.669 3.014 1.00 0.00 C ATOM 28 O THR A 3 -9.347 -2.611 2.257 1.00 0.00 O ATOM 29 CB THR A 3 -10.518 -1.847 5.219 1.00 0.00 C ATOM 30 OG1 THR A 3 -11.503 -1.118 5.939 1.00 0.00 O ATOM 31 CG2 THR A 3 -9.339 -1.999 6.172 1.00 0.00 C ATOM 0 HA THR A 3 -9.870 -0.109 4.181 1.00 0.00 H new ATOM 0 HB THR A 3 -10.825 -2.846 4.909 1.00 0.00 H new ATOM 0 HG1 THR A 3 -12.098 -0.661 5.308 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.660 -2.536 7.065 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.543 -2.557 5.680 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.970 -1.013 6.454 1.00 0.00 H new ATOM 39 N TYR A 4 -7.910 -1.067 3.047 1.00 0.00 N ATOM 40 CA TYR A 4 -6.753 -1.499 2.274 1.00 0.00 C ATOM 41 C TYR A 4 -5.536 -1.261 3.161 1.00 0.00 C ATOM 42 O TYR A 4 -4.981 -0.162 3.213 1.00 0.00 O ATOM 43 CB TYR A 4 -6.645 -0.731 0.945 1.00 0.00 C ATOM 44 CG TYR A 4 -7.670 -1.120 -0.106 1.00 0.00 C ATOM 45 CD1 TYR A 4 -7.493 -2.293 -0.870 1.00 0.00 C ATOM 46 CD2 TYR A 4 -8.806 -0.314 -0.314 1.00 0.00 C ATOM 47 CE1 TYR A 4 -8.451 -2.666 -1.831 1.00 0.00 C ATOM 48 CE2 TYR A 4 -9.765 -0.681 -1.273 1.00 0.00 C ATOM 49 CZ TYR A 4 -9.592 -1.857 -2.036 1.00 0.00 C ATOM 50 OH TYR A 4 -10.581 -2.233 -2.893 1.00 0.00 O ATOM 0 H TYR A 4 -7.723 -0.248 3.626 1.00 0.00 H new ATOM 0 HA TYR A 4 -6.835 -2.551 1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.743 0.335 1.150 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.648 -0.886 0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.618 -2.907 -0.717 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.940 0.588 0.265 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.315 -3.567 -2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.637 -0.062 -1.427 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.284 -1.550 -2.901 1.00 0.00 H new ATOM 60 N LYS A 5 -5.105 -2.309 3.853 1.00 0.00 N ATOM 61 CA LYS A 5 -3.969 -2.282 4.758 1.00 0.00 C ATOM 62 C LYS A 5 -2.696 -2.234 3.930 1.00 0.00 C ATOM 63 O LYS A 5 -2.565 -3.015 2.988 1.00 0.00 O ATOM 64 CB LYS A 5 -4.052 -3.542 5.616 1.00 0.00 C ATOM 65 CG LYS A 5 -3.010 -3.563 6.729 1.00 0.00 C ATOM 66 CD LYS A 5 -3.148 -4.896 7.457 1.00 0.00 C ATOM 67 CE LYS A 5 -2.071 -4.993 8.525 1.00 0.00 C ATOM 68 NZ LYS A 5 -2.000 -6.351 9.082 1.00 0.00 N ATOM 0 H LYS A 5 -5.550 -3.225 3.796 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.971 -1.408 5.410 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.048 -3.614 6.054 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.919 -4.418 4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.007 -3.452 6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.166 -2.732 7.417 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.136 -4.976 7.911 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.053 -5.721 6.751 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.106 -4.721 8.098 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.280 -4.280 9.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.070 -6.497 9.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.746 -6.472 9.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.134 -7.046 8.320 1.00 0.00 H new ATOM 82 N LEU A 6 -1.785 -1.324 4.251 1.00 0.00 N ATOM 83 CA LEU A 6 -0.531 -1.156 3.534 1.00 0.00 C ATOM 84 C LEU A 6 0.534 -2.076 4.120 1.00 0.00 C ATOM 85 O LEU A 6 0.676 -2.136 5.344 1.00 0.00 O ATOM 86 CB LEU A 6 -0.045 0.299 3.681 1.00 0.00 C ATOM 87 CG LEU A 6 0.619 0.889 2.427 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.239 2.233 2.820 1.00 0.00 C ATOM 89 CD2 LEU A 6 1.680 0.007 1.772 1.00 0.00 C ATOM 0 H LEU A 6 -1.900 -0.673 5.028 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.695 -1.399 2.484 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.895 0.925 3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.664 0.348 4.507 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.162 0.987 1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.720 2.680 1.950 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.459 2.900 3.186 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.980 2.077 3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.086 0.515 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.482 -0.186 2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.230 -0.938 1.467 1.00 0.00 H new ATOM 101 N ILE A 7 1.285 -2.765 3.263 1.00 0.00 N ATOM 102 CA ILE A 7 2.379 -3.649 3.630 1.00 0.00 C ATOM 103 C ILE A 7 3.533 -3.263 2.703 1.00 0.00 C ATOM 104 O ILE A 7 3.491 -3.509 1.495 1.00 0.00 O ATOM 105 CB ILE A 7 2.019 -5.152 3.592 1.00 0.00 C ATOM 106 CG1 ILE A 7 0.944 -5.527 4.641 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.278 -5.988 3.893 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.475 -5.531 4.070 1.00 0.00 C ATOM 0 H ILE A 7 1.139 -2.718 2.255 1.00 0.00 H new ATOM 0 HA ILE A 7 2.653 -3.517 4.677 1.00 0.00 H new ATOM 0 HB ILE A 7 1.625 -5.360 2.597 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.169 -6.513 5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.993 -4.822 5.471 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.026 -7.048 3.867 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.042 -5.778 3.144 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.658 -5.730 4.881 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.182 -5.801 4.854 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.717 -4.539 3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.539 -6.256 3.259 1.00 0.00 H new ATOM 120 N LEU A 8 4.500 -2.537 3.254 1.00 0.00 N ATOM 121 CA LEU A 8 5.701 -2.084 2.573 1.00 0.00 C ATOM 122 C LEU A 8 6.658 -3.265 2.660 1.00 0.00 C ATOM 123 O LEU A 8 7.008 -3.666 3.770 1.00 0.00 O ATOM 124 CB LEU A 8 6.307 -0.863 3.304 1.00 0.00 C ATOM 125 CG LEU A 8 6.294 0.453 2.513 1.00 0.00 C ATOM 126 CD1 LEU A 8 4.885 0.887 2.118 1.00 0.00 C ATOM 127 CD2 LEU A 8 6.945 1.540 3.370 1.00 0.00 C ATOM 0 H LEU A 8 4.464 -2.237 4.228 1.00 0.00 H new ATOM 0 HA LEU A 8 5.502 -1.777 1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.762 -0.712 4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.338 -1.096 3.571 1.00 0.00 H new ATOM 0 HG LEU A 8 6.848 0.297 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.935 1.823 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.429 0.118 1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.283 1.031 3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.945 2.483 2.823 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.384 1.657 4.297 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.971 1.255 3.601 1.00 0.00 H new ATOM 139 N ASN A 9 7.070 -3.842 1.536 1.00 0.00 N ATOM 140 CA ASN A 9 7.998 -4.962 1.502 1.00 0.00 C ATOM 141 C ASN A 9 9.075 -4.547 0.505 1.00 0.00 C ATOM 142 O ASN A 9 9.053 -4.964 -0.652 1.00 0.00 O ATOM 143 CB ASN A 9 7.230 -6.240 1.127 1.00 0.00 C ATOM 144 CG ASN A 9 8.097 -7.488 1.191 1.00 0.00 C ATOM 145 OD1 ASN A 9 7.909 -8.318 2.080 1.00 0.00 O ATOM 146 ND2 ASN A 9 9.041 -7.647 0.286 1.00 0.00 N ATOM 0 H ASN A 9 6.763 -3.539 0.612 1.00 0.00 H new ATOM 0 HA ASN A 9 8.469 -5.192 2.457 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.380 -6.358 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.827 -6.134 0.120 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.638 -8.474 0.311 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.175 -6.943 -0.440 1.00 0.00 H new ATOM 153 N GLY A 10 9.997 -3.702 0.966 1.00 0.00 N ATOM 154 CA GLY A 10 11.089 -3.164 0.175 1.00 0.00 C ATOM 155 C GLY A 10 12.308 -4.074 0.153 1.00 0.00 C ATOM 156 O GLY A 10 12.319 -5.143 0.767 1.00 0.00 O ATOM 0 H GLY A 10 9.999 -3.367 1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.745 -3.001 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.375 -2.191 0.574 1.00 0.00 H new ATOM 160 N LYS A 11 13.350 -3.637 -0.564 1.00 0.00 N ATOM 161 CA LYS A 11 14.605 -4.383 -0.686 1.00 0.00 C ATOM 162 C LYS A 11 15.587 -4.087 0.451 1.00 0.00 C ATOM 163 O LYS A 11 16.679 -4.663 0.453 1.00 0.00 O ATOM 164 CB LYS A 11 15.260 -4.185 -2.067 1.00 0.00 C ATOM 165 CG LYS A 11 15.806 -2.777 -2.397 1.00 0.00 C ATOM 166 CD LYS A 11 14.813 -1.979 -3.245 1.00 0.00 C ATOM 167 CE LYS A 11 15.263 -0.542 -3.554 1.00 0.00 C ATOM 168 NZ LYS A 11 14.344 0.114 -4.516 1.00 0.00 N ATOM 0 H LYS A 11 13.345 -2.755 -1.076 1.00 0.00 H new ATOM 0 HA LYS A 11 14.339 -5.436 -0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.082 -4.895 -2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.527 -4.450 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.012 -2.239 -1.472 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.752 -2.868 -2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.648 -2.506 -4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.855 -1.945 -2.727 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.300 0.036 -2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.273 -0.555 -3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.289 1.131 -4.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.701 -0.020 -5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.397 -0.308 -4.435 1.00 0.00 H new ATOM 182 N THR A 12 15.244 -3.186 1.374 1.00 0.00 N ATOM 183 CA THR A 12 16.104 -2.830 2.499 1.00 0.00 C ATOM 184 C THR A 12 15.313 -2.664 3.811 1.00 0.00 C ATOM 185 O THR A 12 15.907 -2.795 4.887 1.00 0.00 O ATOM 186 CB THR A 12 16.907 -1.556 2.140 1.00 0.00 C ATOM 187 OG1 THR A 12 17.467 -1.630 0.839 1.00 0.00 O ATOM 188 CG2 THR A 12 18.069 -1.316 3.106 1.00 0.00 C ATOM 0 H THR A 12 14.357 -2.682 1.360 1.00 0.00 H new ATOM 0 HA THR A 12 16.800 -3.649 2.679 1.00 0.00 H new ATOM 0 HB THR A 12 16.186 -0.741 2.201 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.964 -0.807 0.650 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.603 -0.412 2.815 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.682 -1.199 4.118 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.750 -2.166 3.074 1.00 0.00 H new ATOM 196 N LEU A 13 14.015 -2.327 3.762 1.00 0.00 N ATOM 197 CA LEU A 13 13.150 -2.126 4.927 1.00 0.00 C ATOM 198 C LEU A 13 11.710 -2.544 4.628 1.00 0.00 C ATOM 199 O LEU A 13 11.348 -2.742 3.464 1.00 0.00 O ATOM 200 CB LEU A 13 13.229 -0.659 5.415 1.00 0.00 C ATOM 201 CG LEU A 13 12.588 0.475 4.575 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.091 0.536 3.126 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.053 0.498 4.593 1.00 0.00 C ATOM 0 H LEU A 13 13.526 -2.183 2.879 1.00 0.00 H new ATOM 0 HA LEU A 13 13.508 -2.767 5.733 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.777 -0.623 6.406 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.284 -0.415 5.537 1.00 0.00 H new ATOM 0 HG LEU A 13 12.930 1.371 5.092 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.596 1.355 2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.168 0.701 3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.866 -0.404 2.623 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.694 1.324 3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.670 -0.442 4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.703 0.629 5.617 1.00 0.00 H new ATOM 215 N LYS A 14 10.872 -2.626 5.670 1.00 0.00 N ATOM 216 CA LYS A 14 9.454 -2.996 5.591 1.00 0.00 C ATOM 217 C LYS A 14 8.600 -2.093 6.485 1.00 0.00 C ATOM 218 O LYS A 14 9.146 -1.344 7.304 1.00 0.00 O ATOM 219 CB LYS A 14 9.251 -4.483 5.943 1.00 0.00 C ATOM 220 CG LYS A 14 10.063 -5.402 5.018 1.00 0.00 C ATOM 221 CD LYS A 14 9.530 -6.832 5.006 1.00 0.00 C ATOM 222 CE LYS A 14 10.502 -7.729 4.235 1.00 0.00 C ATOM 223 NZ LYS A 14 9.907 -9.047 3.946 1.00 0.00 N ATOM 0 H LYS A 14 11.174 -2.429 6.624 1.00 0.00 H new ATOM 0 HA LYS A 14 9.125 -2.850 4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.546 -4.656 6.978 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.193 -4.734 5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.044 -5.001 4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.105 -5.408 5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.412 -7.197 6.026 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.544 -6.861 4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.784 -7.243 3.301 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.416 -7.860 4.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.633 -9.675 3.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.537 -9.461 4.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.131 -8.935 3.263 1.00 0.00 H new ATOM 237 N GLY A 15 7.277 -2.108 6.323 1.00 0.00 N ATOM 238 CA GLY A 15 6.354 -1.303 7.117 1.00 0.00 C ATOM 239 C GLY A 15 4.934 -1.868 7.050 1.00 0.00 C ATOM 240 O GLY A 15 4.600 -2.574 6.096 1.00 0.00 O ATOM 0 H GLY A 15 6.811 -2.689 5.626 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.689 -1.276 8.154 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.358 -0.275 6.754 1.00 0.00 H new ATOM 244 N GLU A 16 4.088 -1.561 8.039 1.00 0.00 N ATOM 245 CA GLU A 16 2.701 -2.009 8.096 1.00 0.00 C ATOM 246 C GLU A 16 1.837 -0.895 8.702 1.00 0.00 C ATOM 247 O GLU A 16 2.013 -0.553 9.873 1.00 0.00 O ATOM 248 CB GLU A 16 2.600 -3.293 8.944 1.00 0.00 C ATOM 249 CG GLU A 16 1.156 -3.822 9.006 1.00 0.00 C ATOM 250 CD GLU A 16 0.906 -4.766 10.185 1.00 0.00 C ATOM 251 OE1 GLU A 16 0.840 -4.279 11.336 1.00 0.00 O ATOM 252 OE2 GLU A 16 0.657 -5.973 9.928 1.00 0.00 O ATOM 0 H GLU A 16 4.358 -0.983 8.835 1.00 0.00 H new ATOM 0 HA GLU A 16 2.343 -2.231 7.091 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.251 -4.059 8.523 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.957 -3.091 9.954 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.470 -2.978 9.074 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.928 -4.344 8.077 1.00 0.00 H new ATOM 259 N THR A 17 0.861 -0.381 7.952 1.00 0.00 N ATOM 260 CA THR A 17 -0.074 0.673 8.365 1.00 0.00 C ATOM 261 C THR A 17 -1.479 0.309 7.853 1.00 0.00 C ATOM 262 O THR A 17 -1.624 -0.678 7.123 1.00 0.00 O ATOM 263 CB THR A 17 0.420 2.061 7.892 1.00 0.00 C ATOM 264 OG1 THR A 17 0.967 2.042 6.586 1.00 0.00 O ATOM 265 CG2 THR A 17 1.510 2.604 8.813 1.00 0.00 C ATOM 0 H THR A 17 0.691 -0.700 6.998 1.00 0.00 H new ATOM 0 HA THR A 17 -0.125 0.741 9.452 1.00 0.00 H new ATOM 0 HB THR A 17 -0.469 2.692 7.907 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.260 2.944 6.341 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.836 3.580 8.454 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.116 2.702 9.825 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.357 1.918 8.819 1.00 0.00 H new ATOM 273 N THR A 18 -2.536 1.043 8.236 1.00 0.00 N ATOM 274 CA THR A 18 -3.881 0.709 7.769 1.00 0.00 C ATOM 275 C THR A 18 -4.683 1.999 7.530 1.00 0.00 C ATOM 276 O THR A 18 -4.595 2.944 8.320 1.00 0.00 O ATOM 277 CB THR A 18 -4.428 -0.252 8.853 1.00 0.00 C ATOM 278 OG1 THR A 18 -5.489 -1.085 8.441 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.794 0.411 10.186 1.00 0.00 C ATOM 0 H THR A 18 -2.484 1.853 8.854 1.00 0.00 H new ATOM 0 HA THR A 18 -3.931 0.209 6.802 1.00 0.00 H new ATOM 0 HB THR A 18 -3.556 -0.884 9.021 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.766 -1.655 9.188 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.167 -0.344 10.878 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.910 0.887 10.610 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.566 1.162 10.019 1.00 0.00 H new ATOM 287 N THR A 19 -5.395 2.103 6.402 1.00 0.00 N ATOM 288 CA THR A 19 -6.235 3.231 6.012 1.00 0.00 C ATOM 289 C THR A 19 -7.404 2.766 5.125 1.00 0.00 C ATOM 290 O THR A 19 -7.204 1.945 4.227 1.00 0.00 O ATOM 291 CB THR A 19 -5.397 4.317 5.321 1.00 0.00 C ATOM 292 OG1 THR A 19 -4.115 4.463 5.914 1.00 0.00 O ATOM 293 CG2 THR A 19 -6.081 5.683 5.360 1.00 0.00 C ATOM 0 H THR A 19 -5.398 1.361 5.702 1.00 0.00 H new ATOM 0 HA THR A 19 -6.665 3.668 6.913 1.00 0.00 H new ATOM 0 HB THR A 19 -5.293 3.982 4.289 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.615 5.162 5.444 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.452 6.419 4.860 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.043 5.623 4.852 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.236 5.983 6.396 1.00 0.00 H new ATOM 301 N GLU A 20 -8.609 3.289 5.330 1.00 0.00 N ATOM 302 CA GLU A 20 -9.791 2.969 4.532 1.00 0.00 C ATOM 303 C GLU A 20 -9.950 4.006 3.410 1.00 0.00 C ATOM 304 O GLU A 20 -9.397 5.103 3.497 1.00 0.00 O ATOM 305 CB GLU A 20 -11.026 2.873 5.437 1.00 0.00 C ATOM 306 CG GLU A 20 -11.362 4.159 6.208 1.00 0.00 C ATOM 307 CD GLU A 20 -12.144 3.818 7.471 1.00 0.00 C ATOM 308 OE1 GLU A 20 -11.530 3.204 8.379 1.00 0.00 O ATOM 309 OE2 GLU A 20 -13.351 4.132 7.557 1.00 0.00 O ATOM 0 H GLU A 20 -8.797 3.963 6.072 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.674 1.995 4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.886 2.597 4.826 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.872 2.066 6.154 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.445 4.687 6.469 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.947 4.829 5.578 1.00 0.00 H new ATOM 316 N ALA A 21 -10.642 3.648 2.325 1.00 0.00 N ATOM 317 CA ALA A 21 -10.905 4.499 1.168 1.00 0.00 C ATOM 318 C ALA A 21 -12.113 3.950 0.400 1.00 0.00 C ATOM 319 O ALA A 21 -12.533 2.818 0.629 1.00 0.00 O ATOM 320 CB ALA A 21 -9.682 4.514 0.245 1.00 0.00 C ATOM 0 H ALA A 21 -11.050 2.718 2.228 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.112 5.514 1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.884 5.151 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.821 4.902 0.789 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.470 3.500 -0.095 1.00 0.00 H new ATOM 326 N VAL A 22 -12.685 4.726 -0.521 1.00 0.00 N ATOM 327 CA VAL A 22 -13.834 4.277 -1.311 1.00 0.00 C ATOM 328 C VAL A 22 -13.398 3.349 -2.449 1.00 0.00 C ATOM 329 O VAL A 22 -14.167 2.473 -2.857 1.00 0.00 O ATOM 330 CB VAL A 22 -14.609 5.509 -1.836 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.941 6.200 -3.037 1.00 0.00 C ATOM 332 CG2 VAL A 22 -16.052 5.156 -2.211 1.00 0.00 C ATOM 0 H VAL A 22 -12.371 5.672 -0.739 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.500 3.694 -0.674 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.601 6.211 -1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.544 7.054 -3.347 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.946 6.542 -2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.859 5.494 -3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.562 6.048 -2.575 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.049 4.395 -2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.573 4.773 -1.333 1.00 0.00 H new ATOM 342 N ASP A 23 -12.167 3.503 -2.937 1.00 0.00 N ATOM 343 CA ASP A 23 -11.622 2.728 -4.039 1.00 0.00 C ATOM 344 C ASP A 23 -10.135 2.506 -3.839 1.00 0.00 C ATOM 345 O ASP A 23 -9.468 3.318 -3.185 1.00 0.00 O ATOM 346 CB ASP A 23 -11.847 3.513 -5.348 1.00 0.00 C ATOM 347 CG ASP A 23 -12.774 2.761 -6.293 1.00 0.00 C ATOM 348 OD1 ASP A 23 -12.469 1.601 -6.652 1.00 0.00 O ATOM 349 OD2 ASP A 23 -13.816 3.320 -6.682 1.00 0.00 O ATOM 0 H ASP A 23 -11.510 4.188 -2.564 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.119 1.759 -4.084 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.272 4.490 -5.120 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.889 3.689 -5.838 1.00 0.00 H new ATOM 354 N ALA A 24 -9.616 1.430 -4.436 1.00 0.00 N ATOM 355 CA ALA A 24 -8.205 1.083 -4.360 1.00 0.00 C ATOM 356 C ALA A 24 -7.362 2.210 -4.975 1.00 0.00 C ATOM 357 O ALA A 24 -6.284 2.515 -4.473 1.00 0.00 O ATOM 358 CB ALA A 24 -7.962 -0.262 -5.054 1.00 0.00 C ATOM 0 H ALA A 24 -10.171 0.775 -4.987 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.903 0.974 -3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.904 -0.517 -4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.550 -1.037 -4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.259 -0.190 -6.100 1.00 0.00 H new ATOM 364 N ALA A 25 -7.872 2.905 -5.996 1.00 0.00 N ATOM 365 CA ALA A 25 -7.166 4.003 -6.642 1.00 0.00 C ATOM 366 C ALA A 25 -6.875 5.141 -5.662 1.00 0.00 C ATOM 367 O ALA A 25 -5.871 5.844 -5.815 1.00 0.00 O ATOM 368 CB ALA A 25 -8.004 4.533 -7.796 1.00 0.00 C ATOM 0 H ALA A 25 -8.791 2.717 -6.396 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.213 3.622 -7.009 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.477 5.355 -8.281 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.174 3.735 -8.519 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.962 4.889 -7.417 1.00 0.00 H new ATOM 374 N THR A 26 -7.769 5.405 -4.703 1.00 0.00 N ATOM 375 CA THR A 26 -7.536 6.457 -3.722 1.00 0.00 C ATOM 376 C THR A 26 -6.405 5.977 -2.812 1.00 0.00 C ATOM 377 O THR A 26 -5.491 6.749 -2.525 1.00 0.00 O ATOM 378 CB THR A 26 -8.827 6.774 -2.960 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.851 7.136 -3.869 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.632 7.918 -1.958 1.00 0.00 C ATOM 0 H THR A 26 -8.652 4.907 -4.590 1.00 0.00 H new ATOM 0 HA THR A 26 -7.239 7.393 -4.195 1.00 0.00 H new ATOM 0 HB THR A 26 -9.106 5.875 -2.411 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.673 7.335 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.571 8.111 -1.439 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.867 7.640 -1.233 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.319 8.817 -2.489 1.00 0.00 H new ATOM 388 N ALA A 27 -6.450 4.706 -2.390 1.00 0.00 N ATOM 389 CA ALA A 27 -5.425 4.119 -1.544 1.00 0.00 C ATOM 390 C ALA A 27 -4.068 4.253 -2.248 1.00 0.00 C ATOM 391 O ALA A 27 -3.121 4.730 -1.633 1.00 0.00 O ATOM 392 CB ALA A 27 -5.795 2.671 -1.203 1.00 0.00 C ATOM 0 H ALA A 27 -7.203 4.062 -2.631 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.352 4.646 -0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.022 2.238 -0.569 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.749 2.654 -0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.878 2.091 -2.122 1.00 0.00 H new ATOM 398 N GLU A 28 -3.991 3.936 -3.546 1.00 0.00 N ATOM 399 CA GLU A 28 -2.776 4.031 -4.355 1.00 0.00 C ATOM 400 C GLU A 28 -2.231 5.462 -4.335 1.00 0.00 C ATOM 401 O GLU A 28 -1.035 5.690 -4.156 1.00 0.00 O ATOM 402 CB GLU A 28 -3.087 3.568 -5.798 1.00 0.00 C ATOM 403 CG GLU A 28 -1.811 3.309 -6.615 1.00 0.00 C ATOM 404 CD GLU A 28 -1.997 3.379 -8.141 1.00 0.00 C ATOM 405 OE1 GLU A 28 -3.080 3.022 -8.662 1.00 0.00 O ATOM 406 OE2 GLU A 28 -1.065 3.867 -8.823 1.00 0.00 O ATOM 0 H GLU A 28 -4.795 3.598 -4.074 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.006 3.382 -3.937 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.685 2.657 -5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.689 4.326 -6.299 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.054 4.037 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.424 2.324 -6.355 1.00 0.00 H new ATOM 413 N LYS A 29 -3.103 6.453 -4.525 1.00 0.00 N ATOM 414 CA LYS A 29 -2.709 7.856 -4.525 1.00 0.00 C ATOM 415 C LYS A 29 -2.119 8.262 -3.175 1.00 0.00 C ATOM 416 O LYS A 29 -1.080 8.921 -3.147 1.00 0.00 O ATOM 417 CB LYS A 29 -3.926 8.709 -4.910 1.00 0.00 C ATOM 418 CG LYS A 29 -3.590 10.205 -4.951 1.00 0.00 C ATOM 419 CD LYS A 29 -4.729 11.026 -5.557 1.00 0.00 C ATOM 420 CE LYS A 29 -6.012 10.972 -4.715 1.00 0.00 C ATOM 421 NZ LYS A 29 -7.037 11.914 -5.210 1.00 0.00 N ATOM 0 H LYS A 29 -4.099 6.303 -4.683 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.922 8.021 -5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.296 8.394 -5.886 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.730 8.538 -4.194 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.384 10.559 -3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.682 10.358 -5.534 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.410 12.063 -5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.942 10.658 -6.561 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.413 9.959 -4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.775 11.206 -3.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.887 11.846 -4.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.664 12.884 -5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.282 11.675 -6.192 1.00 0.00 H new ATOM 435 N VAL A 30 -2.765 7.883 -2.076 1.00 0.00 N ATOM 436 CA VAL A 30 -2.330 8.221 -0.728 1.00 0.00 C ATOM 437 C VAL A 30 -1.042 7.480 -0.340 1.00 0.00 C ATOM 438 O VAL A 30 -0.023 8.101 -0.031 1.00 0.00 O ATOM 439 CB VAL A 30 -3.511 7.889 0.224 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.168 7.985 1.717 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.695 8.837 -0.032 1.00 0.00 C ATOM 0 H VAL A 30 -3.618 7.324 -2.099 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.079 9.279 -0.660 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.760 6.852 -0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.049 7.737 2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.365 7.286 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.846 9.000 1.952 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.513 8.589 0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.381 9.866 0.141 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.032 8.729 -1.063 1.00 0.00 H new ATOM 451 N PHE A 31 -1.051 6.148 -0.404 1.00 0.00 N ATOM 452 CA PHE A 31 0.068 5.297 -0.019 1.00 0.00 C ATOM 453 C PHE A 31 1.341 5.522 -0.819 1.00 0.00 C ATOM 454 O PHE A 31 2.424 5.366 -0.254 1.00 0.00 O ATOM 455 CB PHE A 31 -0.373 3.827 -0.065 1.00 0.00 C ATOM 456 CG PHE A 31 -1.558 3.451 0.821 1.00 0.00 C ATOM 457 CD1 PHE A 31 -2.022 4.297 1.850 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.227 2.234 0.596 1.00 0.00 C ATOM 459 CE1 PHE A 31 -3.191 3.985 2.556 1.00 0.00 C ATOM 460 CE2 PHE A 31 -3.368 1.895 1.337 1.00 0.00 C ATOM 461 CZ PHE A 31 -3.885 2.793 2.283 1.00 0.00 C ATOM 0 H PHE A 31 -1.859 5.621 -0.734 1.00 0.00 H new ATOM 0 HA PHE A 31 0.338 5.577 0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -0.623 3.576 -1.096 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.477 3.205 0.217 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.471 5.193 2.096 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.857 1.553 -0.156 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.560 4.662 3.312 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.850 0.941 1.179 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.808 2.571 2.797 1.00 0.00 H new ATOM 471 N LYS A 32 1.257 5.928 -2.087 1.00 0.00 N ATOM 472 CA LYS A 32 2.457 6.152 -2.889 1.00 0.00 C ATOM 473 C LYS A 32 3.343 7.259 -2.309 1.00 0.00 C ATOM 474 O LYS A 32 4.555 7.206 -2.495 1.00 0.00 O ATOM 475 CB LYS A 32 2.053 6.360 -4.349 1.00 0.00 C ATOM 476 CG LYS A 32 3.241 6.201 -5.301 1.00 0.00 C ATOM 477 CD LYS A 32 2.784 6.189 -6.765 1.00 0.00 C ATOM 478 CE LYS A 32 2.096 4.870 -7.137 1.00 0.00 C ATOM 479 NZ LYS A 32 1.386 4.959 -8.427 1.00 0.00 N ATOM 0 H LYS A 32 0.379 6.106 -2.575 1.00 0.00 H new ATOM 0 HA LYS A 32 3.093 5.268 -2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.276 5.643 -4.616 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.624 7.355 -4.468 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.947 7.017 -5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.769 5.275 -5.075 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.098 7.018 -6.938 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.644 6.346 -7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.840 4.075 -7.187 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.390 4.596 -6.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.568 4.317 -8.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.059 5.935 -8.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.030 4.688 -9.197 1.00 0.00 H new ATOM 493 N GLN A 33 2.767 8.251 -1.615 1.00 0.00 N ATOM 494 CA GLN A 33 3.557 9.317 -1.004 1.00 0.00 C ATOM 495 C GLN A 33 4.445 8.683 0.066 1.00 0.00 C ATOM 496 O GLN A 33 5.668 8.777 0.022 1.00 0.00 O ATOM 497 CB GLN A 33 2.656 10.343 -0.298 1.00 0.00 C ATOM 498 CG GLN A 33 1.845 11.279 -1.194 1.00 0.00 C ATOM 499 CD GLN A 33 0.949 12.181 -0.337 1.00 0.00 C ATOM 500 OE1 GLN A 33 1.310 12.574 0.777 1.00 0.00 O ATOM 501 NE2 GLN A 33 -0.239 12.504 -0.814 1.00 0.00 N ATOM 0 H GLN A 33 1.761 8.333 -1.466 1.00 0.00 H new ATOM 0 HA GLN A 33 4.131 9.819 -1.783 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.962 9.801 0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.282 10.953 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.516 11.889 -1.799 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.235 10.697 -1.884 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.526 12.173 -1.735 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.870 13.084 -0.261 1.00 0.00 H new ATOM 510 N TYR A 34 3.785 8.016 1.013 1.00 0.00 N ATOM 511 CA TYR A 34 4.371 7.341 2.148 1.00 0.00 C ATOM 512 C TYR A 34 5.434 6.326 1.735 1.00 0.00 C ATOM 513 O TYR A 34 6.518 6.337 2.310 1.00 0.00 O ATOM 514 CB TYR A 34 3.229 6.724 2.964 1.00 0.00 C ATOM 515 CG TYR A 34 3.722 5.790 4.038 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.301 6.307 5.208 1.00 0.00 C ATOM 517 CD2 TYR A 34 3.707 4.407 3.807 1.00 0.00 C ATOM 518 CE1 TYR A 34 4.907 5.441 6.130 1.00 0.00 C ATOM 519 CE2 TYR A 34 4.255 3.534 4.755 1.00 0.00 C ATOM 520 CZ TYR A 34 4.874 4.049 5.912 1.00 0.00 C ATOM 521 OH TYR A 34 5.449 3.203 6.801 1.00 0.00 O ATOM 0 H TYR A 34 2.768 7.934 0.998 1.00 0.00 H new ATOM 0 HA TYR A 34 4.911 8.054 2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.643 7.521 3.422 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.561 6.182 2.295 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.280 7.370 5.398 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.273 4.015 2.899 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.398 5.840 7.005 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.203 2.466 4.600 1.00 0.00 H new ATOM 0 HH TYR A 34 5.333 2.279 6.496 1.00 0.00 H new ATOM 531 N ALA A 35 5.148 5.461 0.755 1.00 0.00 N ATOM 532 CA ALA A 35 6.109 4.460 0.305 1.00 0.00 C ATOM 533 C ALA A 35 7.401 5.143 -0.144 1.00 0.00 C ATOM 534 O ALA A 35 8.476 4.831 0.378 1.00 0.00 O ATOM 535 CB ALA A 35 5.509 3.613 -0.819 1.00 0.00 C ATOM 0 H ALA A 35 4.256 5.438 0.261 1.00 0.00 H new ATOM 0 HA ALA A 35 6.346 3.793 1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.238 2.871 -1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.614 3.108 -0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.247 4.256 -1.659 1.00 0.00 H new ATOM 541 N ASN A 36 7.288 6.117 -1.053 1.00 0.00 N ATOM 542 CA ASN A 36 8.453 6.827 -1.558 1.00 0.00 C ATOM 543 C ASN A 36 9.209 7.552 -0.449 1.00 0.00 C ATOM 544 O ASN A 36 10.438 7.516 -0.407 1.00 0.00 O ATOM 545 CB ASN A 36 8.061 7.813 -2.661 1.00 0.00 C ATOM 546 CG ASN A 36 9.332 8.390 -3.266 1.00 0.00 C ATOM 547 OD1 ASN A 36 10.102 7.659 -3.876 1.00 0.00 O ATOM 548 ND2 ASN A 36 9.601 9.674 -3.099 1.00 0.00 N ATOM 0 H ASN A 36 6.401 6.427 -1.449 1.00 0.00 H new ATOM 0 HA ASN A 36 9.121 6.075 -1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.471 7.310 -3.427 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.440 8.610 -2.253 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.460 10.069 -3.481 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.949 10.269 -2.588 1.00 0.00 H new ATOM 555 N ASP A 37 8.488 8.210 0.459 1.00 0.00 N ATOM 556 CA ASP A 37 9.085 8.941 1.577 1.00 0.00 C ATOM 557 C ASP A 37 9.787 8.004 2.573 1.00 0.00 C ATOM 558 O ASP A 37 10.616 8.463 3.355 1.00 0.00 O ATOM 559 CB ASP A 37 8.016 9.795 2.270 1.00 0.00 C ATOM 560 CG ASP A 37 8.596 10.666 3.389 1.00 0.00 C ATOM 561 OD1 ASP A 37 9.513 11.476 3.135 1.00 0.00 O ATOM 562 OD2 ASP A 37 8.098 10.591 4.536 1.00 0.00 O ATOM 0 H ASP A 37 7.469 8.251 0.440 1.00 0.00 H new ATOM 0 HA ASP A 37 9.857 9.599 1.177 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.531 10.433 1.532 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.246 9.143 2.683 1.00 0.00 H new ATOM 567 N ASN A 38 9.494 6.699 2.543 1.00 0.00 N ATOM 568 CA ASN A 38 10.074 5.669 3.410 1.00 0.00 C ATOM 569 C ASN A 38 11.200 4.892 2.698 1.00 0.00 C ATOM 570 O ASN A 38 11.860 4.048 3.305 1.00 0.00 O ATOM 571 CB ASN A 38 8.942 4.733 3.878 1.00 0.00 C ATOM 572 CG ASN A 38 9.261 3.926 5.135 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.368 3.911 5.664 1.00 0.00 O ATOM 574 ND2 ASN A 38 8.270 3.280 5.716 1.00 0.00 N ATOM 0 H ASN A 38 8.816 6.316 1.884 1.00 0.00 H new ATOM 0 HA ASN A 38 10.536 6.141 4.277 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.049 5.329 4.062 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.703 4.042 3.070 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.431 2.779 6.590 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.342 3.281 5.292 1.00 0.00 H new ATOM 581 N GLY A 39 11.446 5.156 1.410 1.00 0.00 N ATOM 582 CA GLY A 39 12.494 4.486 0.646 1.00 0.00 C ATOM 583 C GLY A 39 12.043 3.180 -0.002 1.00 0.00 C ATOM 584 O GLY A 39 12.865 2.278 -0.191 1.00 0.00 O ATOM 0 H GLY A 39 10.920 5.843 0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.853 5.161 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.337 4.282 1.305 1.00 0.00 H new ATOM 588 N VAL A 40 10.757 3.048 -0.325 1.00 0.00 N ATOM 589 CA VAL A 40 10.192 1.865 -0.961 1.00 0.00 C ATOM 590 C VAL A 40 9.441 2.320 -2.211 1.00 0.00 C ATOM 591 O VAL A 40 8.882 3.420 -2.256 1.00 0.00 O ATOM 592 CB VAL A 40 9.269 1.106 0.025 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.680 -0.183 -0.578 1.00 0.00 C ATOM 594 CG2 VAL A 40 10.022 0.714 1.304 1.00 0.00 C ATOM 0 H VAL A 40 10.067 3.778 -0.147 1.00 0.00 H new ATOM 0 HA VAL A 40 10.979 1.168 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 40 8.459 1.800 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.042 -0.671 0.159 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.091 0.065 -1.461 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.490 -0.856 -0.860 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.347 0.183 1.975 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.862 0.068 1.048 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.393 1.612 1.798 1.00 0.00 H new ATOM 604 N ASP A 41 9.477 1.497 -3.250 1.00 0.00 N ATOM 605 CA ASP A 41 8.790 1.705 -4.515 1.00 0.00 C ATOM 606 C ASP A 41 8.888 0.370 -5.225 1.00 0.00 C ATOM 607 O ASP A 41 9.941 0.028 -5.750 1.00 0.00 O ATOM 608 CB ASP A 41 9.356 2.834 -5.380 1.00 0.00 C ATOM 609 CG ASP A 41 8.512 2.962 -6.647 1.00 0.00 C ATOM 610 OD1 ASP A 41 7.264 2.873 -6.540 1.00 0.00 O ATOM 611 OD2 ASP A 41 9.085 3.257 -7.719 1.00 0.00 O ATOM 0 H ASP A 41 10.010 0.628 -3.232 1.00 0.00 H new ATOM 0 HA ASP A 41 7.766 2.029 -4.330 1.00 0.00 H new ATOM 0 HB2 ASP A 41 9.348 3.773 -4.826 1.00 0.00 H new ATOM 0 HB3 ASP A 41 10.394 2.626 -5.639 1.00 0.00 H new ATOM 616 N GLY A 42 7.824 -0.424 -5.159 1.00 0.00 N ATOM 617 CA GLY A 42 7.777 -1.744 -5.756 1.00 0.00 C ATOM 618 C GLY A 42 6.522 -1.961 -6.565 1.00 0.00 C ATOM 619 O GLY A 42 5.864 -1.020 -7.008 1.00 0.00 O ATOM 0 H GLY A 42 6.962 -0.161 -4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.648 -1.882 -6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.836 -2.498 -4.971 1.00 0.00 H new ATOM 623 N GLU A 43 6.226 -3.231 -6.794 1.00 0.00 N ATOM 624 CA GLU A 43 5.078 -3.674 -7.548 1.00 0.00 C ATOM 625 C GLU A 43 3.835 -3.579 -6.658 1.00 0.00 C ATOM 626 O GLU A 43 3.632 -4.377 -5.738 1.00 0.00 O ATOM 627 CB GLU A 43 5.380 -5.078 -8.052 1.00 0.00 C ATOM 628 CG GLU A 43 4.357 -5.519 -9.090 1.00 0.00 C ATOM 629 CD GLU A 43 4.913 -6.737 -9.805 1.00 0.00 C ATOM 630 OE1 GLU A 43 4.791 -7.847 -9.249 1.00 0.00 O ATOM 631 OE2 GLU A 43 5.561 -6.552 -10.868 1.00 0.00 O ATOM 0 H GLU A 43 6.799 -4.000 -6.447 1.00 0.00 H new ATOM 0 HA GLU A 43 4.873 -3.050 -8.418 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.379 -5.105 -8.487 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.378 -5.776 -7.215 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.407 -5.758 -8.612 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.163 -4.715 -9.800 1.00 0.00 H new ATOM 638 N TRP A 44 3.018 -2.569 -6.939 1.00 0.00 N ATOM 639 CA TRP A 44 1.784 -2.235 -6.252 1.00 0.00 C ATOM 640 C TRP A 44 0.681 -3.238 -6.598 1.00 0.00 C ATOM 641 O TRP A 44 0.144 -3.209 -7.712 1.00 0.00 O ATOM 642 CB TRP A 44 1.393 -0.808 -6.669 1.00 0.00 C ATOM 643 CG TRP A 44 2.283 0.272 -6.132 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.421 0.727 -6.702 1.00 0.00 C ATOM 645 CD2 TRP A 44 2.160 0.993 -4.873 1.00 0.00 C ATOM 646 NE1 TRP A 44 3.987 1.703 -5.909 1.00 0.00 N ATOM 647 CE2 TRP A 44 3.262 1.887 -4.751 1.00 0.00 C ATOM 648 CE3 TRP A 44 1.251 0.934 -3.797 1.00 0.00 C ATOM 649 CZ2 TRP A 44 3.445 2.688 -3.618 1.00 0.00 C ATOM 650 CZ3 TRP A 44 1.433 1.728 -2.648 1.00 0.00 C ATOM 651 CH2 TRP A 44 2.523 2.606 -2.562 1.00 0.00 C ATOM 0 H TRP A 44 3.217 -1.923 -7.703 1.00 0.00 H new ATOM 0 HA TRP A 44 1.923 -2.283 -5.172 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.392 -0.750 -7.757 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.372 -0.615 -6.339 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.827 0.378 -7.640 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.832 2.221 -6.148 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.402 0.269 -3.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.287 3.362 -3.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.731 1.660 -1.830 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.653 3.220 -1.683 1.00 0.00 H new ATOM 662 N THR A 45 0.326 -4.116 -5.666 1.00 0.00 N ATOM 663 CA THR A 45 -0.716 -5.123 -5.848 1.00 0.00 C ATOM 664 C THR A 45 -1.723 -4.940 -4.703 1.00 0.00 C ATOM 665 O THR A 45 -1.328 -4.678 -3.566 1.00 0.00 O ATOM 666 CB THR A 45 -0.050 -6.504 -5.888 1.00 0.00 C ATOM 667 OG1 THR A 45 1.015 -6.500 -6.822 1.00 0.00 O ATOM 668 CG2 THR A 45 -1.010 -7.619 -6.308 1.00 0.00 C ATOM 0 H THR A 45 0.762 -4.149 -4.745 1.00 0.00 H new ATOM 0 HA THR A 45 -1.262 -5.021 -6.786 1.00 0.00 H new ATOM 0 HB THR A 45 0.296 -6.699 -4.873 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.437 -7.384 -6.841 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.480 -8.571 -6.317 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.838 -7.672 -5.601 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.397 -7.410 -7.305 1.00 0.00 H new ATOM 676 N TYR A 46 -3.022 -5.054 -4.988 1.00 0.00 N ATOM 677 CA TYR A 46 -4.104 -4.876 -4.021 1.00 0.00 C ATOM 678 C TYR A 46 -5.095 -6.030 -4.085 1.00 0.00 C ATOM 679 O TYR A 46 -5.259 -6.646 -5.135 1.00 0.00 O ATOM 680 CB TYR A 46 -4.830 -3.549 -4.301 1.00 0.00 C ATOM 681 CG TYR A 46 -5.633 -3.559 -5.589 1.00 0.00 C ATOM 682 CD1 TYR A 46 -4.995 -3.337 -6.827 1.00 0.00 C ATOM 683 CD2 TYR A 46 -6.986 -3.948 -5.556 1.00 0.00 C ATOM 684 CE1 TYR A 46 -5.686 -3.579 -8.027 1.00 0.00 C ATOM 685 CE2 TYR A 46 -7.680 -4.191 -6.750 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.022 -4.042 -7.988 1.00 0.00 C ATOM 687 OH TYR A 46 -7.696 -4.339 -9.129 1.00 0.00 O ATOM 0 H TYR A 46 -3.358 -5.279 -5.924 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.672 -4.857 -3.021 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -5.497 -3.326 -3.468 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.096 -2.745 -4.346 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -3.976 -2.981 -6.853 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.491 -4.060 -4.608 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.198 -3.412 -8.976 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -8.717 -4.492 -6.721 1.00 0.00 H new ATOM 0 HH TYR A 46 -8.600 -4.643 -8.905 1.00 0.00 H new ATOM 697 N ASP A 47 -5.720 -6.352 -2.956 1.00 0.00 N ATOM 698 CA ASP A 47 -6.720 -7.406 -2.850 1.00 0.00 C ATOM 699 C ASP A 47 -7.806 -6.926 -1.896 1.00 0.00 C ATOM 700 O ASP A 47 -7.569 -6.752 -0.697 1.00 0.00 O ATOM 701 CB ASP A 47 -6.120 -8.719 -2.370 1.00 0.00 C ATOM 702 CG ASP A 47 -7.240 -9.734 -2.201 1.00 0.00 C ATOM 703 OD1 ASP A 47 -7.964 -10.027 -3.181 1.00 0.00 O ATOM 704 OD2 ASP A 47 -7.425 -10.236 -1.081 1.00 0.00 O ATOM 0 H ASP A 47 -5.540 -5.877 -2.072 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.138 -7.605 -3.837 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.385 -9.083 -3.088 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.597 -8.572 -1.425 1.00 0.00 H new ATOM 709 N ASP A 48 -8.996 -6.643 -2.423 1.00 0.00 N ATOM 710 CA ASP A 48 -10.126 -6.172 -1.621 1.00 0.00 C ATOM 711 C ASP A 48 -10.701 -7.249 -0.697 1.00 0.00 C ATOM 712 O ASP A 48 -11.373 -6.904 0.278 1.00 0.00 O ATOM 713 CB ASP A 48 -11.233 -5.588 -2.514 1.00 0.00 C ATOM 714 CG ASP A 48 -12.212 -6.658 -2.983 1.00 0.00 C ATOM 715 OD1 ASP A 48 -11.912 -7.305 -4.010 1.00 0.00 O ATOM 716 OD2 ASP A 48 -13.237 -6.873 -2.303 1.00 0.00 O ATOM 0 H ASP A 48 -9.205 -6.733 -3.417 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.731 -5.384 -0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.774 -4.818 -1.964 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.782 -5.104 -3.380 1.00 0.00 H new ATOM 721 N ALA A 49 -10.457 -8.538 -0.960 1.00 0.00 N ATOM 722 CA ALA A 49 -10.968 -9.611 -0.113 1.00 0.00 C ATOM 723 C ALA A 49 -10.214 -9.592 1.218 1.00 0.00 C ATOM 724 O ALA A 49 -10.818 -9.491 2.291 1.00 0.00 O ATOM 725 CB ALA A 49 -10.849 -10.959 -0.829 1.00 0.00 C ATOM 0 H ALA A 49 -9.907 -8.859 -1.756 1.00 0.00 H new ATOM 0 HA ALA A 49 -12.028 -9.458 0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -11.234 -11.749 -0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -11.426 -10.932 -1.754 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.802 -11.157 -1.060 1.00 0.00 H new ATOM 731 N THR A 50 -8.888 -9.655 1.161 1.00 0.00 N ATOM 732 CA THR A 50 -7.957 -9.655 2.290 1.00 0.00 C ATOM 733 C THR A 50 -7.759 -8.234 2.844 1.00 0.00 C ATOM 734 O THR A 50 -7.330 -8.086 3.991 1.00 0.00 O ATOM 735 CB THR A 50 -6.621 -10.281 1.824 1.00 0.00 C ATOM 736 OG1 THR A 50 -6.888 -11.468 1.101 1.00 0.00 O ATOM 737 CG2 THR A 50 -5.659 -10.651 2.957 1.00 0.00 C ATOM 0 H THR A 50 -8.400 -9.711 0.267 1.00 0.00 H new ATOM 0 HA THR A 50 -8.365 -10.250 3.107 1.00 0.00 H new ATOM 0 HB THR A 50 -6.138 -9.512 1.221 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.913 -11.268 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.751 -11.082 2.537 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.406 -9.757 3.526 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.135 -11.378 3.615 1.00 0.00 H new ATOM 745 N LYS A 51 -8.202 -7.203 2.106 1.00 0.00 N ATOM 746 CA LYS A 51 -8.106 -5.785 2.460 1.00 0.00 C ATOM 747 C LYS A 51 -6.639 -5.429 2.632 1.00 0.00 C ATOM 748 O LYS A 51 -6.249 -4.884 3.663 1.00 0.00 O ATOM 749 CB LYS A 51 -8.997 -5.442 3.676 1.00 0.00 C ATOM 750 CG LYS A 51 -10.482 -5.550 3.310 1.00 0.00 C ATOM 751 CD LYS A 51 -11.337 -6.168 4.423 1.00 0.00 C ATOM 752 CE LYS A 51 -12.754 -6.478 3.921 1.00 0.00 C ATOM 753 NZ LYS A 51 -12.756 -7.397 2.759 1.00 0.00 N ATOM 0 H LYS A 51 -8.658 -7.347 1.205 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.500 -5.161 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.771 -6.118 4.501 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.775 -4.432 4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.865 -4.557 3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.584 -6.151 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.866 -7.083 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.389 -5.483 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.334 -6.920 4.731 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -13.250 -5.547 3.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.711 -7.788 2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.474 -6.876 1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.085 -8.173 2.929 1.00 0.00 H new ATOM 767 N THR A 52 -5.829 -5.725 1.619 1.00 0.00 N ATOM 768 CA THR A 52 -4.399 -5.474 1.623 1.00 0.00 C ATOM 769 C THR A 52 -3.964 -4.787 0.333 1.00 0.00 C ATOM 770 O THR A 52 -4.605 -4.924 -0.711 1.00 0.00 O ATOM 771 CB THR A 52 -3.644 -6.803 1.838 1.00 0.00 C ATOM 772 OG1 THR A 52 -4.219 -7.865 1.100 1.00 0.00 O ATOM 773 CG2 THR A 52 -3.679 -7.223 3.307 1.00 0.00 C ATOM 0 H THR A 52 -6.160 -6.155 0.756 1.00 0.00 H new ATOM 0 HA THR A 52 -4.155 -4.799 2.444 1.00 0.00 H new ATOM 0 HB THR A 52 -2.623 -6.620 1.504 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.712 -8.688 1.262 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.140 -8.162 3.430 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.209 -6.452 3.917 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.714 -7.355 3.623 1.00 0.00 H new ATOM 781 N PHE A 53 -2.865 -4.045 0.423 1.00 0.00 N ATOM 782 CA PHE A 53 -2.208 -3.310 -0.633 1.00 0.00 C ATOM 783 C PHE A 53 -0.733 -3.498 -0.291 1.00 0.00 C ATOM 784 O PHE A 53 -0.223 -2.885 0.648 1.00 0.00 O ATOM 785 CB PHE A 53 -2.672 -1.845 -0.686 1.00 0.00 C ATOM 786 CG PHE A 53 -2.807 -1.298 -2.096 1.00 0.00 C ATOM 787 CD1 PHE A 53 -1.830 -1.566 -3.078 1.00 0.00 C ATOM 788 CD2 PHE A 53 -3.933 -0.523 -2.439 1.00 0.00 C ATOM 789 CE1 PHE A 53 -1.990 -1.081 -4.388 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.073 -0.018 -3.743 1.00 0.00 C ATOM 791 CZ PHE A 53 -3.104 -0.294 -4.722 1.00 0.00 C ATOM 0 H PHE A 53 -2.377 -3.939 1.313 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.438 -3.661 -1.639 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.633 -1.759 -0.179 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.963 -1.228 -0.133 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.956 -2.146 -2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.691 -0.317 -1.698 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.252 -1.315 -5.141 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.932 0.587 -3.994 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.215 0.096 -5.723 1.00 0.00 H new ATOM 801 N THR A 54 -0.064 -4.386 -1.015 1.00 0.00 N ATOM 802 CA THR A 54 1.331 -4.720 -0.802 1.00 0.00 C ATOM 803 C THR A 54 2.206 -4.135 -1.910 1.00 0.00 C ATOM 804 O THR A 54 1.839 -4.140 -3.090 1.00 0.00 O ATOM 805 CB THR A 54 1.469 -6.243 -0.639 1.00 0.00 C ATOM 806 OG1 THR A 54 0.513 -6.714 0.299 1.00 0.00 O ATOM 807 CG2 THR A 54 2.862 -6.647 -0.143 1.00 0.00 C ATOM 0 H THR A 54 -0.490 -4.904 -1.784 1.00 0.00 H new ATOM 0 HA THR A 54 1.692 -4.266 0.121 1.00 0.00 H new ATOM 0 HB THR A 54 1.306 -6.685 -1.622 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.603 -7.685 0.399 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.912 -7.731 -0.043 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.614 -6.313 -0.858 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.052 -6.184 0.825 1.00 0.00 H new ATOM 815 N VAL A 55 3.336 -3.568 -1.497 1.00 0.00 N ATOM 816 CA VAL A 55 4.349 -2.961 -2.340 1.00 0.00 C ATOM 817 C VAL A 55 5.517 -3.932 -2.197 1.00 0.00 C ATOM 818 O VAL A 55 6.230 -3.867 -1.196 1.00 0.00 O ATOM 819 CB VAL A 55 4.665 -1.528 -1.855 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.528 -0.798 -2.891 1.00 0.00 C ATOM 821 CG2 VAL A 55 3.388 -0.720 -1.601 1.00 0.00 C ATOM 0 H VAL A 55 3.578 -3.520 -0.507 1.00 0.00 H new ATOM 0 HA VAL A 55 4.062 -2.826 -3.383 1.00 0.00 H new ATOM 0 HB VAL A 55 5.208 -1.615 -0.914 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.744 0.211 -2.539 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.462 -1.341 -3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.992 -0.744 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.653 0.281 -1.261 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.812 -0.650 -2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.790 -1.216 -0.837 1.00 0.00 H new ATOM 831 N THR A 56 5.665 -4.864 -3.139 1.00 0.00 N ATOM 832 CA THR A 56 6.720 -5.871 -3.096 1.00 0.00 C ATOM 833 C THR A 56 7.879 -5.504 -4.023 1.00 0.00 C ATOM 834 O THR A 56 7.664 -5.143 -5.185 1.00 0.00 O ATOM 835 CB THR A 56 6.124 -7.252 -3.443 1.00 0.00 C ATOM 836 OG1 THR A 56 4.914 -7.480 -2.744 1.00 0.00 O ATOM 837 CG2 THR A 56 7.065 -8.398 -3.073 1.00 0.00 C ATOM 0 H THR A 56 5.055 -4.940 -3.953 1.00 0.00 H new ATOM 0 HA THR A 56 7.131 -5.913 -2.087 1.00 0.00 H new ATOM 0 HB THR A 56 5.959 -7.234 -4.520 1.00 0.00 H new ATOM 0 HG1 THR A 56 4.558 -8.361 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.602 -9.349 -3.336 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.003 -8.289 -3.617 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.262 -8.375 -2.001 1.00 0.00 H new ATOM 845 N GLU A 57 9.108 -5.630 -3.528 1.00 0.00 N ATOM 846 CA GLU A 57 10.369 -5.367 -4.205 1.00 0.00 C ATOM 847 C GLU A 57 11.216 -6.622 -4.082 1.00 0.00 C ATOM 848 O GLU A 57 12.025 -6.905 -4.986 1.00 0.00 O ATOM 849 CB GLU A 57 11.105 -4.178 -3.563 1.00 0.00 C ATOM 850 CG GLU A 57 10.378 -2.836 -3.752 1.00 0.00 C ATOM 851 CD GLU A 57 11.334 -1.650 -3.578 1.00 0.00 C ATOM 852 OE1 GLU A 57 12.176 -1.448 -4.475 1.00 0.00 O ATOM 853 OE2 GLU A 57 11.340 -0.984 -2.512 1.00 0.00 O ATOM 0 H GLU A 57 9.256 -5.943 -2.569 1.00 0.00 H new ATOM 0 HA GLU A 57 10.185 -5.113 -5.249 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.228 -4.369 -2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.105 -4.105 -3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.929 -2.801 -4.745 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.564 -2.757 -3.031 1.00 0.00 H new