USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 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 8 ASN : amide:sc= -0.953 K(o=-0.95,f=-5!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= 0.132 USER MOD Set 2.2: A 53 THR OG1 : rot 128:sc= 0.891 USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= 1.19 (180deg=0.718) USER MOD Single : A 10 LYS NZ :NH3+ -155:sc= 0.0425 (180deg=-0.0228) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 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 39:sc= -0.434 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.00414 X(o=-0.0041,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.591 K(o=-0.59,f=-1.7!) USER MOD Single : A 37 ASN : amide:sc= -0.0208 K(o=-0.021,f=-1.5!) USER MOD Single : A 45 TYR OH : rot 155:sc= -1.93 USER MOD Single : A 49 THR OG1 : rot -56:sc= 0.783 USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.301) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.99 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.946 2.201 2.544 1.00 0.00 N ATOM 32 CA PHE A 3 7.807 2.503 1.624 1.00 0.00 C ATOM 33 C PHE A 3 6.538 2.780 2.435 1.00 0.00 C ATOM 34 O PHE A 3 6.477 2.498 3.617 1.00 0.00 O ATOM 35 CB PHE A 3 7.637 1.242 0.771 1.00 0.00 C ATOM 36 CG PHE A 3 8.896 0.998 -0.030 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.404 2.005 -0.860 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.556 -0.235 0.059 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.571 1.781 -1.600 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.723 -0.458 -0.682 1.00 0.00 C ATOM 41 CZ PHE A 3 11.230 0.549 -1.511 1.00 0.00 C ATOM 0 HA PHE A 3 7.993 3.384 1.010 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.428 0.384 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.784 1.356 0.102 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.895 2.955 -0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.165 -1.012 0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.963 2.558 -2.239 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.232 -1.408 -0.614 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.130 0.376 -2.082 1.00 0.00 H new ATOM 51 N LYS A 4 5.528 3.333 1.811 1.00 0.00 N ATOM 52 CA LYS A 4 4.261 3.632 2.546 1.00 0.00 C ATOM 53 C LYS A 4 3.047 3.358 1.661 1.00 0.00 C ATOM 54 O LYS A 4 3.113 3.466 0.453 1.00 0.00 O ATOM 55 CB LYS A 4 4.330 5.121 2.884 1.00 0.00 C ATOM 56 CG LYS A 4 3.172 5.482 3.816 1.00 0.00 C ATOM 57 CD LYS A 4 3.290 6.947 4.237 1.00 0.00 C ATOM 58 CE LYS A 4 1.915 7.472 4.671 1.00 0.00 C ATOM 59 NZ LYS A 4 2.013 7.634 6.149 1.00 0.00 N ATOM 0 H LYS A 4 5.526 3.590 0.824 1.00 0.00 H new ATOM 0 HA LYS A 4 4.159 3.010 3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.282 5.354 3.361 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.277 5.716 1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.220 5.313 3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.185 4.838 4.695 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.002 7.044 5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.673 7.544 3.409 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.683 8.419 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.123 6.773 4.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.058 7.656 6.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.545 6.836 6.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.505 8.523 6.369 1.00 0.00 H new ATOM 73 N LEU A 5 1.936 3.022 2.263 1.00 0.00 N ATOM 74 CA LEU A 5 0.695 2.757 1.477 1.00 0.00 C ATOM 75 C LEU A 5 -0.526 3.179 2.295 1.00 0.00 C ATOM 76 O LEU A 5 -0.576 2.982 3.495 1.00 0.00 O ATOM 77 CB LEU A 5 0.677 1.245 1.223 1.00 0.00 C ATOM 78 CG LEU A 5 -0.051 0.947 -0.103 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.821 0.053 -0.994 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.377 0.235 0.186 1.00 0.00 C ATOM 0 H LEU A 5 1.835 2.919 3.273 1.00 0.00 H new ATOM 0 HA LEU A 5 0.673 3.314 0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.697 0.862 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.177 0.735 2.046 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.244 1.888 -0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.297 -0.151 -1.928 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.762 0.560 -1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.024 -0.886 -0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.890 0.026 -0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.181 -0.701 0.709 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.005 0.873 0.808 1.00 0.00 H new ATOM 92 N ILE A 6 -1.504 3.763 1.656 1.00 0.00 N ATOM 93 CA ILE A 6 -2.723 4.210 2.391 1.00 0.00 C ATOM 94 C ILE A 6 -3.924 3.343 1.990 1.00 0.00 C ATOM 95 O ILE A 6 -4.133 3.056 0.826 1.00 0.00 O ATOM 96 CB ILE A 6 -2.910 5.670 1.960 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.739 6.504 2.506 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.240 6.226 2.492 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.744 6.494 4.041 1.00 0.00 C ATOM 0 H ILE A 6 -1.511 3.950 0.653 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.631 4.119 3.473 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.930 5.723 0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.795 6.103 2.137 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.814 7.529 2.143 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.354 7.263 2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.066 5.634 2.098 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.245 6.177 3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.909 7.089 4.411 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.680 6.917 4.405 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.646 5.469 4.398 1.00 0.00 H new ATOM 111 N ILE A 7 -4.708 2.927 2.951 1.00 0.00 N ATOM 112 CA ILE A 7 -5.897 2.077 2.642 1.00 0.00 C ATOM 113 C ILE A 7 -7.112 2.962 2.344 1.00 0.00 C ATOM 114 O ILE A 7 -7.613 3.655 3.210 1.00 0.00 O ATOM 115 CB ILE A 7 -6.134 1.243 3.906 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.892 0.397 4.206 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.333 0.315 3.694 1.00 0.00 C ATOM 118 CD1 ILE A 7 -4.973 -0.137 5.637 1.00 0.00 C ATOM 0 H ILE A 7 -4.576 3.140 3.940 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.738 1.447 1.767 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.332 1.913 4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.824 -0.431 3.501 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.991 0.997 4.081 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.499 -0.277 4.594 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.221 0.911 3.482 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.134 -0.351 2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.090 -0.739 5.851 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.021 0.699 6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.866 -0.752 5.746 1.00 0.00 H new ATOM 130 N ASN A 8 -7.588 2.937 1.125 1.00 0.00 N ATOM 131 CA ASN A 8 -8.773 3.768 0.761 1.00 0.00 C ATOM 132 C ASN A 8 -9.984 2.868 0.513 1.00 0.00 C ATOM 133 O ASN A 8 -10.645 2.966 -0.505 1.00 0.00 O ATOM 134 CB ASN A 8 -8.370 4.497 -0.521 1.00 0.00 C ATOM 135 CG ASN A 8 -7.558 5.745 -0.167 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.935 5.803 0.875 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.539 6.753 -0.995 1.00 0.00 N ATOM 0 H ASN A 8 -7.205 2.375 0.365 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.050 4.466 1.551 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.782 3.836 -1.158 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.258 4.777 -1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.001 7.590 -0.768 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.062 6.705 -1.870 1.00 0.00 H new ATOM 144 N GLY A 9 -10.276 1.995 1.440 1.00 0.00 N ATOM 145 CA GLY A 9 -11.443 1.080 1.276 1.00 0.00 C ATOM 146 C GLY A 9 -12.729 1.834 1.618 1.00 0.00 C ATOM 147 O GLY A 9 -12.721 2.764 2.402 1.00 0.00 O ATOM 0 H GLY A 9 -9.754 1.876 2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.487 0.708 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.333 0.212 1.926 1.00 0.00 H new ATOM 151 N LYS A 10 -13.832 1.442 1.030 1.00 0.00 N ATOM 152 CA LYS A 10 -15.128 2.134 1.308 1.00 0.00 C ATOM 153 C LYS A 10 -15.426 2.148 2.813 1.00 0.00 C ATOM 154 O LYS A 10 -15.921 3.123 3.346 1.00 0.00 O ATOM 155 CB LYS A 10 -16.188 1.319 0.563 1.00 0.00 C ATOM 156 CG LYS A 10 -15.893 1.349 -0.938 1.00 0.00 C ATOM 157 CD LYS A 10 -17.182 1.083 -1.718 1.00 0.00 C ATOM 158 CE LYS A 10 -16.939 1.339 -3.207 1.00 0.00 C ATOM 159 NZ LYS A 10 -16.640 -0.001 -3.784 1.00 0.00 N ATOM 0 H LYS A 10 -13.890 0.669 0.367 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.107 3.174 0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.191 0.290 0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.180 1.728 0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.479 2.318 -1.219 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.143 0.598 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.508 0.054 -1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.981 1.729 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.814 1.786 -3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.108 2.028 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -16.069 0.112 -4.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.112 -0.568 -3.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.530 -0.484 -4.020 1.00 0.00 H new ATOM 173 N THR A 11 -15.129 1.071 3.495 1.00 0.00 N ATOM 174 CA THR A 11 -15.396 1.011 4.964 1.00 0.00 C ATOM 175 C THR A 11 -14.090 0.833 5.749 1.00 0.00 C ATOM 176 O THR A 11 -14.009 1.185 6.912 1.00 0.00 O ATOM 177 CB THR A 11 -16.301 -0.208 5.150 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.380 -0.138 4.229 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.847 -0.228 6.578 1.00 0.00 C ATOM 0 H THR A 11 -14.712 0.229 3.097 1.00 0.00 H new ATOM 0 HA THR A 11 -15.857 1.928 5.332 1.00 0.00 H new ATOM 0 HB THR A 11 -15.728 -1.118 4.971 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.960 -0.919 4.345 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.492 -1.097 6.709 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.018 -0.281 7.284 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.421 0.680 6.761 1.00 0.00 H new ATOM 187 N LEU A 12 -13.073 0.286 5.129 1.00 0.00 N ATOM 188 CA LEU A 12 -11.777 0.079 5.845 1.00 0.00 C ATOM 189 C LEU A 12 -10.721 1.072 5.349 1.00 0.00 C ATOM 190 O LEU A 12 -10.669 1.406 4.180 1.00 0.00 O ATOM 191 CB LEU A 12 -11.364 -1.353 5.508 1.00 0.00 C ATOM 192 CG LEU A 12 -12.391 -2.329 6.084 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.500 -3.553 5.174 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.945 -2.771 7.480 1.00 0.00 C ATOM 0 H LEU A 12 -13.085 -0.026 4.158 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.874 0.237 6.919 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.294 -1.478 4.427 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.376 -1.564 5.918 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.362 -1.838 6.149 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.232 -4.248 5.585 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.816 -3.240 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.530 -4.045 5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.676 -3.467 7.892 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.974 -3.262 7.413 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.867 -1.899 8.130 1.00 0.00 H new ATOM 206 N LYS A 13 -9.878 1.540 6.235 1.00 0.00 N ATOM 207 CA LYS A 13 -8.815 2.510 5.834 1.00 0.00 C ATOM 208 C LYS A 13 -7.633 2.423 6.806 1.00 0.00 C ATOM 209 O LYS A 13 -7.583 1.552 7.654 1.00 0.00 O ATOM 210 CB LYS A 13 -9.479 3.885 5.922 1.00 0.00 C ATOM 211 CG LYS A 13 -10.402 4.087 4.719 1.00 0.00 C ATOM 212 CD LYS A 13 -10.831 5.553 4.644 1.00 0.00 C ATOM 213 CE LYS A 13 -11.578 5.801 3.331 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.581 6.854 3.653 1.00 0.00 N ATOM 0 H LYS A 13 -9.881 1.290 7.224 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.426 2.309 4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.049 3.966 6.848 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.719 4.666 5.945 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.889 3.800 3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.278 3.445 4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.471 5.799 5.491 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.957 6.202 4.706 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.898 6.130 2.546 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.061 4.892 2.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.134 7.079 2.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.219 6.509 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.092 7.710 3.984 1.00 0.00 H new ATOM 228 N GLY A 14 -6.687 3.323 6.692 1.00 0.00 N ATOM 229 CA GLY A 14 -5.512 3.299 7.610 1.00 0.00 C ATOM 230 C GLY A 14 -4.229 3.566 6.820 1.00 0.00 C ATOM 231 O GLY A 14 -4.264 3.852 5.638 1.00 0.00 O ATOM 0 H GLY A 14 -6.680 4.073 6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.633 4.051 8.389 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.448 2.332 8.108 1.00 0.00 H new ATOM 235 N GLU A 15 -3.097 3.475 7.471 1.00 0.00 N ATOM 236 CA GLU A 15 -1.796 3.722 6.774 1.00 0.00 C ATOM 237 C GLU A 15 -0.839 2.556 7.039 1.00 0.00 C ATOM 238 O GLU A 15 -1.022 1.803 7.978 1.00 0.00 O ATOM 239 CB GLU A 15 -1.247 5.015 7.389 1.00 0.00 C ATOM 240 CG GLU A 15 -2.267 6.148 7.228 1.00 0.00 C ATOM 241 CD GLU A 15 -1.532 7.478 7.049 1.00 0.00 C ATOM 242 OE1 GLU A 15 -0.567 7.503 6.305 1.00 0.00 O ATOM 243 OE2 GLU A 15 -1.949 8.448 7.660 1.00 0.00 O ATOM 0 H GLU A 15 -3.017 3.239 8.460 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.914 3.808 5.694 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.027 4.860 8.445 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.309 5.288 6.905 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.907 5.956 6.367 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.916 6.194 8.103 1.00 0.00 H new ATOM 250 N THR A 16 0.177 2.397 6.223 1.00 0.00 N ATOM 251 CA THR A 16 1.139 1.270 6.443 1.00 0.00 C ATOM 252 C THR A 16 2.445 1.497 5.675 1.00 0.00 C ATOM 253 O THR A 16 2.465 2.122 4.633 1.00 0.00 O ATOM 254 CB THR A 16 0.419 0.020 5.922 1.00 0.00 C ATOM 255 OG1 THR A 16 1.267 -1.109 6.077 1.00 0.00 O ATOM 256 CG2 THR A 16 0.065 0.193 4.441 1.00 0.00 C ATOM 0 H THR A 16 0.380 2.993 5.421 1.00 0.00 H new ATOM 0 HA THR A 16 1.415 1.179 7.494 1.00 0.00 H new ATOM 0 HB THR A 16 -0.499 -0.126 6.491 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.809 -1.910 5.747 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.446 -0.701 4.082 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.589 1.057 4.322 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.977 0.346 3.864 1.00 0.00 H new ATOM 264 N THR A 17 3.533 0.977 6.186 1.00 0.00 N ATOM 265 CA THR A 17 4.850 1.137 5.498 1.00 0.00 C ATOM 266 C THR A 17 5.647 -0.163 5.595 1.00 0.00 C ATOM 267 O THR A 17 5.415 -0.975 6.472 1.00 0.00 O ATOM 268 CB THR A 17 5.579 2.247 6.254 1.00 0.00 C ATOM 269 OG1 THR A 17 5.500 1.995 7.650 1.00 0.00 O ATOM 270 CG2 THR A 17 4.940 3.599 5.942 1.00 0.00 C ATOM 0 H THR A 17 3.565 0.445 7.056 1.00 0.00 H new ATOM 0 HA THR A 17 4.728 1.377 4.442 1.00 0.00 H new ATOM 0 HB THR A 17 6.623 2.268 5.943 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.968 2.705 8.138 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.466 4.384 6.485 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.004 3.793 4.871 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.894 3.586 6.247 1.00 0.00 H new ATOM 278 N THR A 18 6.587 -0.365 4.708 1.00 0.00 N ATOM 279 CA THR A 18 7.402 -1.604 4.749 1.00 0.00 C ATOM 280 C THR A 18 8.856 -1.272 4.356 1.00 0.00 C ATOM 281 O THR A 18 9.149 -0.195 3.871 1.00 0.00 O ATOM 282 CB THR A 18 6.689 -2.557 3.750 1.00 0.00 C ATOM 283 OG1 THR A 18 6.012 -3.565 4.486 1.00 0.00 O ATOM 284 CG2 THR A 18 7.678 -3.225 2.794 1.00 0.00 C ATOM 0 H THR A 18 6.822 0.282 3.955 1.00 0.00 H new ATOM 0 HA THR A 18 7.472 -2.069 5.733 1.00 0.00 H new ATOM 0 HB THR A 18 5.992 -1.966 3.156 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.619 -3.172 5.293 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.138 -3.883 2.113 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.203 -2.461 2.221 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.399 -3.809 3.366 1.00 0.00 H new ATOM 292 N GLU A 19 9.753 -2.202 4.556 1.00 0.00 N ATOM 293 CA GLU A 19 11.180 -1.972 4.191 1.00 0.00 C ATOM 294 C GLU A 19 11.663 -3.102 3.277 1.00 0.00 C ATOM 295 O GLU A 19 11.672 -4.257 3.662 1.00 0.00 O ATOM 296 CB GLU A 19 11.937 -1.990 5.519 1.00 0.00 C ATOM 297 CG GLU A 19 13.425 -1.726 5.266 1.00 0.00 C ATOM 298 CD GLU A 19 13.996 -0.882 6.407 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.556 0.245 6.562 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.865 -1.377 7.106 1.00 0.00 O ATOM 0 H GLU A 19 9.555 -3.118 4.960 1.00 0.00 H new ATOM 0 HA GLU A 19 11.332 -1.035 3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.532 -1.233 6.190 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.807 -2.954 6.010 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.965 -2.670 5.192 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.557 -1.208 4.316 1.00 0.00 H new ATOM 307 N ALA A 20 12.052 -2.780 2.070 1.00 0.00 N ATOM 308 CA ALA A 20 12.523 -3.838 1.126 1.00 0.00 C ATOM 309 C ALA A 20 13.475 -3.246 0.083 1.00 0.00 C ATOM 310 O ALA A 20 13.740 -2.059 0.073 1.00 0.00 O ATOM 311 CB ALA A 20 11.251 -4.354 0.454 1.00 0.00 C ATOM 0 H ALA A 20 12.064 -1.831 1.697 1.00 0.00 H new ATOM 0 HA ALA A 20 13.072 -4.629 1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.508 -5.138 -0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.578 -4.758 1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.758 -3.535 -0.070 1.00 0.00 H new ATOM 317 N VAL A 21 13.989 -4.072 -0.794 1.00 0.00 N ATOM 318 CA VAL A 21 14.930 -3.573 -1.847 1.00 0.00 C ATOM 319 C VAL A 21 14.259 -2.485 -2.695 1.00 0.00 C ATOM 320 O VAL A 21 14.871 -1.495 -3.047 1.00 0.00 O ATOM 321 CB VAL A 21 15.273 -4.799 -2.705 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.941 -5.863 -1.832 1.00 0.00 C ATOM 323 CG2 VAL A 21 13.997 -5.385 -3.328 1.00 0.00 C ATOM 0 H VAL A 21 13.798 -5.073 -0.827 1.00 0.00 H new ATOM 0 HA VAL A 21 15.824 -3.125 -1.413 1.00 0.00 H new ATOM 0 HB VAL A 21 15.952 -4.493 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 21 16.184 -6.733 -2.441 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.855 -5.457 -1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.260 -6.158 -1.033 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.254 -6.254 -3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.310 -5.685 -2.536 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.520 -4.633 -3.956 1.00 0.00 H new ATOM 333 N ASP A 22 13.005 -2.667 -3.022 1.00 0.00 N ATOM 334 CA ASP A 22 12.277 -1.654 -3.844 1.00 0.00 C ATOM 335 C ASP A 22 10.790 -1.677 -3.490 1.00 0.00 C ATOM 336 O ASP A 22 10.298 -2.633 -2.919 1.00 0.00 O ATOM 337 CB ASP A 22 12.484 -2.084 -5.299 1.00 0.00 C ATOM 338 CG ASP A 22 13.977 -2.085 -5.635 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.497 -1.024 -5.939 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.575 -3.148 -5.583 1.00 0.00 O ATOM 0 H ASP A 22 12.451 -3.480 -2.753 1.00 0.00 H new ATOM 0 HA ASP A 22 12.641 -0.642 -3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.066 -3.078 -5.456 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.953 -1.406 -5.967 1.00 0.00 H new ATOM 345 N ALA A 23 10.070 -0.638 -3.827 1.00 0.00 N ATOM 346 CA ALA A 23 8.608 -0.606 -3.512 1.00 0.00 C ATOM 347 C ALA A 23 7.890 -1.743 -4.241 1.00 0.00 C ATOM 348 O ALA A 23 6.870 -2.230 -3.791 1.00 0.00 O ATOM 349 CB ALA A 23 8.113 0.754 -4.009 1.00 0.00 C ATOM 0 H ALA A 23 10.429 0.188 -4.305 1.00 0.00 H new ATOM 0 HA ALA A 23 8.414 -0.736 -2.447 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.045 0.847 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.650 1.548 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.291 0.836 -5.081 1.00 0.00 H new ATOM 355 N ALA A 24 8.421 -2.178 -5.359 1.00 0.00 N ATOM 356 CA ALA A 24 7.775 -3.296 -6.113 1.00 0.00 C ATOM 357 C ALA A 24 7.726 -4.547 -5.233 1.00 0.00 C ATOM 358 O ALA A 24 6.710 -5.207 -5.130 1.00 0.00 O ATOM 359 CB ALA A 24 8.667 -3.533 -7.334 1.00 0.00 C ATOM 0 H ALA A 24 9.273 -1.807 -5.780 1.00 0.00 H new ATOM 0 HA ALA A 24 6.752 -3.062 -6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.253 -4.342 -7.935 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.714 -2.623 -7.933 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.671 -3.802 -7.005 1.00 0.00 H new ATOM 365 N THR A 25 8.820 -4.864 -4.586 1.00 0.00 N ATOM 366 CA THR A 25 8.849 -6.062 -3.694 1.00 0.00 C ATOM 367 C THR A 25 7.943 -5.819 -2.481 1.00 0.00 C ATOM 368 O THR A 25 7.123 -6.652 -2.127 1.00 0.00 O ATOM 369 CB THR A 25 10.323 -6.212 -3.269 1.00 0.00 C ATOM 370 OG1 THR A 25 11.088 -6.641 -4.386 1.00 0.00 O ATOM 371 CG2 THR A 25 10.455 -7.242 -2.138 1.00 0.00 C ATOM 0 H THR A 25 9.695 -4.343 -4.638 1.00 0.00 H new ATOM 0 HA THR A 25 8.487 -6.965 -4.185 1.00 0.00 H new ATOM 0 HB THR A 25 10.688 -5.249 -2.911 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.928 -7.038 -4.074 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.502 -7.335 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.871 -6.915 -1.278 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.086 -8.208 -2.481 1.00 0.00 H new ATOM 379 N ALA A 26 8.091 -4.686 -1.838 1.00 0.00 N ATOM 380 CA ALA A 26 7.246 -4.393 -0.643 1.00 0.00 C ATOM 381 C ALA A 26 5.768 -4.419 -1.026 1.00 0.00 C ATOM 382 O ALA A 26 4.995 -5.174 -0.478 1.00 0.00 O ATOM 383 CB ALA A 26 7.647 -2.989 -0.181 1.00 0.00 C ATOM 0 H ALA A 26 8.758 -3.956 -2.089 1.00 0.00 H new ATOM 0 HA ALA A 26 7.393 -5.132 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.061 -2.713 0.696 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.707 -2.978 0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.459 -2.275 -0.982 1.00 0.00 H new ATOM 389 N GLU A 27 5.379 -3.589 -1.966 1.00 0.00 N ATOM 390 CA GLU A 27 3.943 -3.522 -2.407 1.00 0.00 C ATOM 391 C GLU A 27 3.307 -4.916 -2.532 1.00 0.00 C ATOM 392 O GLU A 27 2.138 -5.093 -2.242 1.00 0.00 O ATOM 393 CB GLU A 27 3.979 -2.825 -3.769 1.00 0.00 C ATOM 394 CG GLU A 27 2.551 -2.591 -4.264 1.00 0.00 C ATOM 395 CD GLU A 27 2.569 -2.333 -5.772 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.312 -3.012 -6.460 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.840 -1.460 -6.212 1.00 0.00 O ATOM 0 H GLU A 27 6.002 -2.946 -2.454 1.00 0.00 H new ATOM 0 HA GLU A 27 3.335 -2.988 -1.677 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.507 -1.875 -3.689 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.528 -3.435 -4.486 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.931 -3.459 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.109 -1.741 -3.744 1.00 0.00 H new ATOM 404 N LYS A 28 4.070 -5.908 -2.928 1.00 0.00 N ATOM 405 CA LYS A 28 3.500 -7.288 -3.028 1.00 0.00 C ATOM 406 C LYS A 28 3.093 -7.742 -1.628 1.00 0.00 C ATOM 407 O LYS A 28 2.005 -8.244 -1.415 1.00 0.00 O ATOM 408 CB LYS A 28 4.629 -8.165 -3.574 1.00 0.00 C ATOM 409 CG LYS A 28 5.040 -7.671 -4.962 1.00 0.00 C ATOM 410 CD LYS A 28 6.488 -8.082 -5.241 1.00 0.00 C ATOM 411 CE LYS A 28 6.505 -9.405 -6.010 1.00 0.00 C ATOM 412 NZ LYS A 28 7.938 -9.813 -6.040 1.00 0.00 N ATOM 0 H LYS A 28 5.054 -5.822 -3.184 1.00 0.00 H new ATOM 0 HA LYS A 28 2.623 -7.341 -3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.484 -8.136 -2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.302 -9.203 -3.629 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.379 -8.091 -5.720 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.941 -6.587 -5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.992 -7.307 -5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.034 -8.187 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.890 -10.157 -5.516 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.108 -9.281 -7.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.032 -10.714 -6.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.497 -9.081 -6.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.286 -9.930 -5.067 1.00 0.00 H new ATOM 426 N VAL A 29 3.955 -7.528 -0.666 1.00 0.00 N ATOM 427 CA VAL A 29 3.621 -7.899 0.742 1.00 0.00 C ATOM 428 C VAL A 29 2.485 -6.994 1.224 1.00 0.00 C ATOM 429 O VAL A 29 1.619 -7.413 1.966 1.00 0.00 O ATOM 430 CB VAL A 29 4.922 -7.654 1.537 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.639 -7.549 3.045 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.888 -8.814 1.287 1.00 0.00 C ATOM 0 H VAL A 29 4.877 -7.112 -0.796 1.00 0.00 H new ATOM 0 HA VAL A 29 3.287 -8.930 0.858 1.00 0.00 H new ATOM 0 HB VAL A 29 5.360 -6.714 1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.573 -7.377 3.579 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.957 -6.720 3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.186 -8.476 3.396 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.809 -8.647 1.846 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.429 -9.747 1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.115 -8.875 0.223 1.00 0.00 H new ATOM 442 N LEU A 30 2.490 -5.751 0.812 1.00 0.00 N ATOM 443 CA LEU A 30 1.410 -4.825 1.252 1.00 0.00 C ATOM 444 C LEU A 30 0.086 -5.315 0.674 1.00 0.00 C ATOM 445 O LEU A 30 -0.954 -5.181 1.283 1.00 0.00 O ATOM 446 CB LEU A 30 1.802 -3.445 0.697 1.00 0.00 C ATOM 447 CG LEU A 30 2.925 -2.760 1.531 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.326 -1.974 2.691 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.936 -3.760 2.106 1.00 0.00 C ATOM 0 H LEU A 30 3.191 -5.342 0.194 1.00 0.00 H new ATOM 0 HA LEU A 30 1.293 -4.777 2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.136 -3.554 -0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.923 -2.801 0.681 1.00 0.00 H new ATOM 0 HG LEU A 30 3.448 -2.098 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.126 -1.502 3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.656 -1.207 2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.767 -2.650 3.338 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.694 -3.224 2.677 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.420 -4.464 2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.413 -4.304 1.291 1.00 0.00 H new ATOM 461 N LYS A 31 0.130 -5.930 -0.484 1.00 0.00 N ATOM 462 CA LYS A 31 -1.118 -6.486 -1.090 1.00 0.00 C ATOM 463 C LYS A 31 -1.644 -7.574 -0.165 1.00 0.00 C ATOM 464 O LYS A 31 -2.819 -7.648 0.138 1.00 0.00 O ATOM 465 CB LYS A 31 -0.682 -7.111 -2.415 1.00 0.00 C ATOM 466 CG LYS A 31 -1.867 -7.143 -3.389 1.00 0.00 C ATOM 467 CD LYS A 31 -2.834 -8.275 -3.006 1.00 0.00 C ATOM 468 CE LYS A 31 -2.093 -9.620 -3.011 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.899 -10.510 -3.894 1.00 0.00 N ATOM 0 H LYS A 31 0.977 -6.070 -1.034 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.893 -5.734 -1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.139 -6.538 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.311 -8.122 -2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.389 -6.186 -3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.507 -7.290 -4.407 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.256 -8.086 -2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.667 -8.306 -3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.077 -9.508 -3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.016 -10.030 -2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.451 -11.447 -3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.860 -10.605 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.949 -10.099 -4.848 1.00 0.00 H new ATOM 483 N GLN A 32 -0.753 -8.410 0.303 1.00 0.00 N ATOM 484 CA GLN A 32 -1.152 -9.503 1.240 1.00 0.00 C ATOM 485 C GLN A 32 -1.871 -8.897 2.450 1.00 0.00 C ATOM 486 O GLN A 32 -2.864 -9.417 2.922 1.00 0.00 O ATOM 487 CB GLN A 32 0.153 -10.166 1.662 1.00 0.00 C ATOM 488 CG GLN A 32 0.411 -11.397 0.789 1.00 0.00 C ATOM 489 CD GLN A 32 1.872 -11.826 0.931 1.00 0.00 C ATOM 490 OE1 GLN A 32 2.542 -12.076 -0.052 1.00 0.00 O ATOM 491 NE2 GLN A 32 2.399 -11.923 2.121 1.00 0.00 N ATOM 0 H GLN A 32 0.241 -8.382 0.075 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.832 -10.222 0.783 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.978 -9.461 1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.102 -10.456 2.711 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.249 -12.212 1.087 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.187 -11.170 -0.253 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.837 -11.713 2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.373 -12.208 2.226 1.00 0.00 H new ATOM 500 N TYR A 33 -1.387 -7.775 2.927 1.00 0.00 N ATOM 501 CA TYR A 33 -2.053 -7.095 4.080 1.00 0.00 C ATOM 502 C TYR A 33 -3.455 -6.657 3.642 1.00 0.00 C ATOM 503 O TYR A 33 -4.420 -6.785 4.372 1.00 0.00 O ATOM 504 CB TYR A 33 -1.168 -5.881 4.391 1.00 0.00 C ATOM 505 CG TYR A 33 -1.808 -5.055 5.472 1.00 0.00 C ATOM 506 CD1 TYR A 33 -1.677 -5.446 6.804 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.540 -3.911 5.141 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.277 -4.695 7.813 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.141 -3.155 6.150 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.011 -3.546 7.489 1.00 0.00 C ATOM 511 OH TYR A 33 -3.606 -2.802 8.488 1.00 0.00 O ATOM 0 H TYR A 33 -0.559 -7.301 2.566 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.163 -7.733 4.957 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.179 -6.211 4.709 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.030 -5.279 3.493 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.111 -6.331 7.054 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.641 -3.613 4.108 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.176 -4.998 8.845 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.706 -2.269 5.898 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.075 -2.038 8.092 1.00 0.00 H new ATOM 521 N ILE A 34 -3.561 -6.158 2.439 1.00 0.00 N ATOM 522 CA ILE A 34 -4.889 -5.718 1.910 1.00 0.00 C ATOM 523 C ILE A 34 -5.808 -6.938 1.752 1.00 0.00 C ATOM 524 O ILE A 34 -7.019 -6.819 1.761 1.00 0.00 O ATOM 525 CB ILE A 34 -4.579 -5.089 0.544 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.623 -3.887 0.738 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.882 -4.659 -0.153 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.376 -2.637 1.210 1.00 0.00 C ATOM 0 H ILE A 34 -2.780 -6.035 1.794 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.397 -5.016 2.571 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.089 -5.824 -0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.855 -4.146 1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.113 -3.672 -0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.648 -4.215 -1.120 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.521 -5.530 -0.299 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.401 -3.927 0.466 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.672 -1.814 1.335 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.127 -2.363 0.469 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.865 -2.844 2.162 1.00 0.00 H new ATOM 540 N ASN A 35 -5.233 -8.110 1.605 1.00 0.00 N ATOM 541 CA ASN A 35 -6.060 -9.347 1.445 1.00 0.00 C ATOM 542 C ASN A 35 -6.982 -9.531 2.654 1.00 0.00 C ATOM 543 O ASN A 35 -8.058 -10.089 2.545 1.00 0.00 O ATOM 544 CB ASN A 35 -5.050 -10.495 1.364 1.00 0.00 C ATOM 545 CG ASN A 35 -5.754 -11.763 0.876 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.947 -11.915 1.052 1.00 0.00 O ATOM 547 ND2 ASN A 35 -5.062 -12.686 0.266 1.00 0.00 N ATOM 0 H ASN A 35 -4.224 -8.261 1.589 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.698 -9.302 0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.239 -10.232 0.685 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.602 -10.669 2.342 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.522 -13.535 -0.063 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.061 -12.559 0.118 1.00 0.00 H new ATOM 554 N ASP A 36 -6.567 -9.062 3.804 1.00 0.00 N ATOM 555 CA ASP A 36 -7.415 -9.203 5.027 1.00 0.00 C ATOM 556 C ASP A 36 -8.622 -8.266 4.939 1.00 0.00 C ATOM 557 O ASP A 36 -9.758 -8.702 4.946 1.00 0.00 O ATOM 558 CB ASP A 36 -6.509 -8.804 6.194 1.00 0.00 C ATOM 559 CG ASP A 36 -5.878 -10.057 6.803 1.00 0.00 C ATOM 560 OD1 ASP A 36 -5.068 -10.674 6.132 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.216 -10.378 7.931 1.00 0.00 O ATOM 0 H ASP A 36 -5.676 -8.587 3.949 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.803 -10.215 5.145 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.731 -8.124 5.848 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.086 -8.270 6.950 1.00 0.00 H new ATOM 566 N ASN A 37 -8.381 -6.982 4.852 1.00 0.00 N ATOM 567 CA ASN A 37 -9.512 -6.008 4.758 1.00 0.00 C ATOM 568 C ASN A 37 -10.319 -6.266 3.483 1.00 0.00 C ATOM 569 O ASN A 37 -11.510 -6.018 3.432 1.00 0.00 O ATOM 570 CB ASN A 37 -8.855 -4.627 4.705 1.00 0.00 C ATOM 571 CG ASN A 37 -8.290 -4.277 6.083 1.00 0.00 C ATOM 572 OD1 ASN A 37 -8.765 -4.765 7.089 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.288 -3.445 6.172 1.00 0.00 N ATOM 0 H ASN A 37 -7.450 -6.566 4.842 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.200 -6.094 5.599 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.058 -4.620 3.961 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.584 -3.877 4.398 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.904 -3.205 7.086 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.889 -3.035 5.328 1.00 0.00 H new ATOM 580 N GLY A 38 -9.677 -6.762 2.457 1.00 0.00 N ATOM 581 CA GLY A 38 -10.395 -7.042 1.180 1.00 0.00 C ATOM 582 C GLY A 38 -10.630 -5.732 0.426 1.00 0.00 C ATOM 583 O GLY A 38 -11.719 -5.467 -0.047 1.00 0.00 O ATOM 0 H GLY A 38 -8.682 -6.986 2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.811 -7.727 0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.347 -7.531 1.386 1.00 0.00 H new ATOM 587 N ILE A 39 -9.615 -4.913 0.310 1.00 0.00 N ATOM 588 CA ILE A 39 -9.774 -3.615 -0.415 1.00 0.00 C ATOM 589 C ILE A 39 -8.764 -3.526 -1.564 1.00 0.00 C ATOM 590 O ILE A 39 -7.676 -3.006 -1.405 1.00 0.00 O ATOM 591 CB ILE A 39 -9.499 -2.531 0.636 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.495 -2.663 1.802 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.638 -1.144 -0.001 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.935 -2.518 1.293 1.00 0.00 C ATOM 0 H ILE A 39 -8.683 -5.087 0.686 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.765 -3.506 -0.856 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.485 -2.656 1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.370 -3.631 2.288 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.289 -1.900 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.442 -0.378 0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.922 -1.045 -0.817 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.649 -1.021 -0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.628 -2.614 2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.060 -1.540 0.828 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.142 -3.297 0.559 1.00 0.00 H new ATOM 606 N ASP A 40 -9.121 -4.028 -2.719 1.00 0.00 N ATOM 607 CA ASP A 40 -8.189 -3.976 -3.886 1.00 0.00 C ATOM 608 C ASP A 40 -8.826 -3.193 -5.037 1.00 0.00 C ATOM 609 O ASP A 40 -9.995 -3.356 -5.336 1.00 0.00 O ATOM 610 CB ASP A 40 -7.973 -5.436 -4.285 1.00 0.00 C ATOM 611 CG ASP A 40 -7.097 -6.127 -3.239 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.887 -5.998 -3.329 1.00 0.00 O ATOM 613 OD2 ASP A 40 -7.651 -6.774 -2.366 1.00 0.00 O ATOM 0 H ASP A 40 -10.020 -4.473 -2.904 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.251 -3.477 -3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.932 -5.947 -4.367 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.499 -5.490 -5.265 1.00 0.00 H new ATOM 618 N GLY A 41 -8.066 -2.346 -5.683 1.00 0.00 N ATOM 619 CA GLY A 41 -8.620 -1.549 -6.817 1.00 0.00 C ATOM 620 C GLY A 41 -7.479 -0.856 -7.566 1.00 0.00 C ATOM 621 O GLY A 41 -6.848 -1.441 -8.426 1.00 0.00 O ATOM 0 H GLY A 41 -7.083 -2.172 -5.473 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.172 -2.199 -7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.326 -0.807 -6.442 1.00 0.00 H new ATOM 625 N GLU A 42 -7.214 0.385 -7.245 1.00 0.00 N ATOM 626 CA GLU A 42 -6.115 1.125 -7.937 1.00 0.00 C ATOM 627 C GLU A 42 -5.100 1.645 -6.919 1.00 0.00 C ATOM 628 O GLU A 42 -5.441 2.378 -6.010 1.00 0.00 O ATOM 629 CB GLU A 42 -6.807 2.289 -8.646 1.00 0.00 C ATOM 630 CG GLU A 42 -7.415 1.799 -9.962 1.00 0.00 C ATOM 631 CD GLU A 42 -8.877 1.409 -9.735 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.699 2.305 -9.634 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.149 0.222 -9.667 1.00 0.00 O ATOM 0 H GLU A 42 -7.712 0.919 -6.532 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.567 0.490 -8.633 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.585 2.706 -8.007 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.091 3.088 -8.839 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.349 2.581 -10.719 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.854 0.944 -10.338 1.00 0.00 H new ATOM 640 N TRP A 43 -3.854 1.266 -7.065 1.00 0.00 N ATOM 641 CA TRP A 43 -2.811 1.732 -6.105 1.00 0.00 C ATOM 642 C TRP A 43 -2.010 2.894 -6.700 1.00 0.00 C ATOM 643 O TRP A 43 -0.924 2.703 -7.221 1.00 0.00 O ATOM 644 CB TRP A 43 -1.881 0.534 -5.890 1.00 0.00 C ATOM 645 CG TRP A 43 -2.521 -0.511 -5.033 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.837 -0.832 -4.995 1.00 0.00 C ATOM 647 CD2 TRP A 43 -1.863 -1.387 -4.088 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.015 -1.866 -4.096 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.826 -2.236 -3.504 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.527 -1.520 -3.690 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.475 -3.189 -2.554 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.166 -2.476 -2.730 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.138 -3.309 -2.163 1.00 0.00 C ATOM 0 H TRP A 43 -3.516 0.654 -7.808 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.260 2.082 -5.176 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.614 0.102 -6.854 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.955 0.870 -5.424 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.617 -0.358 -5.572 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.915 -2.302 -3.895 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.229 -0.883 -4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.229 -3.831 -2.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.866 -2.570 -2.427 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.855 -4.044 -1.424 1.00 0.00 H new ATOM 664 N THR A 44 -2.521 4.096 -6.617 1.00 0.00 N ATOM 665 CA THR A 44 -1.764 5.261 -7.168 1.00 0.00 C ATOM 666 C THR A 44 -0.446 5.418 -6.404 1.00 0.00 C ATOM 667 O THR A 44 -0.420 5.402 -5.188 1.00 0.00 O ATOM 668 CB THR A 44 -2.659 6.479 -6.949 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.970 6.596 -5.568 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.949 6.320 -7.756 1.00 0.00 C ATOM 0 H THR A 44 -3.422 4.320 -6.195 1.00 0.00 H new ATOM 0 HA THR A 44 -1.522 5.135 -8.223 1.00 0.00 H new ATOM 0 HB THR A 44 -2.137 7.377 -7.279 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.543 7.378 -5.427 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.586 7.190 -7.598 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.707 6.234 -8.815 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.474 5.422 -7.430 1.00 0.00 H new ATOM 678 N TYR A 45 0.643 5.559 -7.109 1.00 0.00 N ATOM 679 CA TYR A 45 1.967 5.708 -6.433 1.00 0.00 C ATOM 680 C TYR A 45 2.276 7.197 -6.212 1.00 0.00 C ATOM 681 O TYR A 45 1.637 8.059 -6.786 1.00 0.00 O ATOM 682 CB TYR A 45 2.973 5.082 -7.407 1.00 0.00 C ATOM 683 CG TYR A 45 4.377 5.212 -6.859 1.00 0.00 C ATOM 684 CD1 TYR A 45 4.720 4.594 -5.651 1.00 0.00 C ATOM 685 CD2 TYR A 45 5.333 5.954 -7.563 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.021 4.719 -5.147 1.00 0.00 C ATOM 687 CE2 TYR A 45 6.632 6.079 -7.059 1.00 0.00 C ATOM 688 CZ TYR A 45 6.976 5.461 -5.851 1.00 0.00 C ATOM 689 OH TYR A 45 8.258 5.584 -5.355 1.00 0.00 O ATOM 0 H TYR A 45 0.675 5.578 -8.128 1.00 0.00 H new ATOM 0 HA TYR A 45 1.997 5.230 -5.454 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.732 4.031 -7.565 1.00 0.00 H new ATOM 0 HB3 TYR A 45 2.906 5.574 -8.377 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.983 4.021 -5.108 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.068 6.430 -8.495 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.287 4.243 -4.215 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.369 6.652 -7.602 1.00 0.00 H new ATOM 0 HH TYR A 45 8.879 5.760 -6.093 1.00 0.00 H new ATOM 699 N ASP A 46 3.254 7.502 -5.393 1.00 0.00 N ATOM 700 CA ASP A 46 3.608 8.937 -5.147 1.00 0.00 C ATOM 701 C ASP A 46 5.129 9.103 -5.099 1.00 0.00 C ATOM 702 O ASP A 46 5.813 8.425 -4.354 1.00 0.00 O ATOM 703 CB ASP A 46 2.995 9.306 -3.788 1.00 0.00 C ATOM 704 CG ASP A 46 1.500 8.965 -3.770 1.00 0.00 C ATOM 705 OD1 ASP A 46 0.733 9.722 -4.342 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.151 7.953 -3.185 1.00 0.00 O ATOM 0 H ASP A 46 3.821 6.823 -4.886 1.00 0.00 H new ATOM 0 HA ASP A 46 3.230 9.580 -5.941 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.508 8.767 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.135 10.370 -3.595 1.00 0.00 H new ATOM 711 N ASP A 47 5.658 10.010 -5.881 1.00 0.00 N ATOM 712 CA ASP A 47 7.136 10.236 -5.878 1.00 0.00 C ATOM 713 C ASP A 47 7.569 11.012 -4.622 1.00 0.00 C ATOM 714 O ASP A 47 8.745 11.226 -4.399 1.00 0.00 O ATOM 715 CB ASP A 47 7.416 11.058 -7.138 1.00 0.00 C ATOM 716 CG ASP A 47 8.889 10.911 -7.526 1.00 0.00 C ATOM 717 OD1 ASP A 47 9.732 11.206 -6.696 1.00 0.00 O ATOM 718 OD2 ASP A 47 9.147 10.504 -8.646 1.00 0.00 O ATOM 0 H ASP A 47 5.131 10.604 -6.521 1.00 0.00 H new ATOM 0 HA ASP A 47 7.689 9.297 -5.868 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.778 10.720 -7.955 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.178 12.107 -6.961 1.00 0.00 H new ATOM 723 N ALA A 48 6.632 11.433 -3.799 1.00 0.00 N ATOM 724 CA ALA A 48 6.994 12.190 -2.558 1.00 0.00 C ATOM 725 C ALA A 48 7.970 11.375 -1.701 1.00 0.00 C ATOM 726 O ALA A 48 9.140 11.693 -1.600 1.00 0.00 O ATOM 727 CB ALA A 48 5.668 12.385 -1.815 1.00 0.00 C ATOM 0 H ALA A 48 5.632 11.284 -3.936 1.00 0.00 H new ATOM 0 HA ALA A 48 7.484 13.137 -2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.846 12.934 -0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.978 12.948 -2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.235 11.412 -1.582 1.00 0.00 H new ATOM 733 N THR A 49 7.489 10.325 -1.092 1.00 0.00 N ATOM 734 CA THR A 49 8.367 9.468 -0.241 1.00 0.00 C ATOM 735 C THR A 49 8.125 7.997 -0.585 1.00 0.00 C ATOM 736 O THR A 49 8.085 7.145 0.281 1.00 0.00 O ATOM 737 CB THR A 49 7.937 9.766 1.200 1.00 0.00 C ATOM 738 OG1 THR A 49 8.724 8.991 2.095 1.00 0.00 O ATOM 739 CG2 THR A 49 6.457 9.414 1.383 1.00 0.00 C ATOM 0 H THR A 49 6.517 10.021 -1.148 1.00 0.00 H new ATOM 0 HA THR A 49 9.428 9.668 -0.391 1.00 0.00 H new ATOM 0 HB THR A 49 8.081 10.826 1.409 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.645 8.042 1.863 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.156 9.628 2.409 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.854 10.009 0.697 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.306 8.355 1.174 1.00 0.00 H new ATOM 747 N LYS A 50 7.938 7.704 -1.847 1.00 0.00 N ATOM 748 CA LYS A 50 7.669 6.297 -2.281 1.00 0.00 C ATOM 749 C LYS A 50 6.417 5.760 -1.583 1.00 0.00 C ATOM 750 O LYS A 50 6.368 4.619 -1.165 1.00 0.00 O ATOM 751 CB LYS A 50 8.907 5.471 -1.893 1.00 0.00 C ATOM 752 CG LYS A 50 10.172 6.093 -2.506 1.00 0.00 C ATOM 753 CD LYS A 50 10.691 5.207 -3.645 1.00 0.00 C ATOM 754 CE LYS A 50 12.222 5.171 -3.613 1.00 0.00 C ATOM 755 NZ LYS A 50 12.645 6.559 -3.946 1.00 0.00 N ATOM 0 H LYS A 50 7.960 8.387 -2.604 1.00 0.00 H new ATOM 0 HA LYS A 50 7.490 6.241 -3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.001 5.431 -0.808 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.792 4.444 -2.241 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.951 7.092 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.940 6.204 -1.741 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.292 4.198 -3.545 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.346 5.592 -4.605 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.590 4.871 -2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.615 4.454 -4.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.642 6.556 -4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.055 6.926 -4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.534 7.166 -3.109 1.00 0.00 H new ATOM 769 N THR A 51 5.402 6.580 -1.464 1.00 0.00 N ATOM 770 CA THR A 51 4.140 6.130 -0.803 1.00 0.00 C ATOM 771 C THR A 51 3.302 5.326 -1.800 1.00 0.00 C ATOM 772 O THR A 51 3.730 5.061 -2.908 1.00 0.00 O ATOM 773 CB THR A 51 3.401 7.416 -0.402 1.00 0.00 C ATOM 774 OG1 THR A 51 4.340 8.420 -0.043 1.00 0.00 O ATOM 775 CG2 THR A 51 2.475 7.142 0.789 1.00 0.00 C ATOM 0 H THR A 51 5.394 7.544 -1.797 1.00 0.00 H new ATOM 0 HA THR A 51 4.331 5.494 0.061 1.00 0.00 H new ATOM 0 HB THR A 51 2.807 7.757 -1.250 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.863 9.238 0.210 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.956 8.060 1.065 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.745 6.381 0.514 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.065 6.790 1.635 1.00 0.00 H new ATOM 783 N TRP A 52 2.113 4.939 -1.416 1.00 0.00 N ATOM 784 CA TRP A 52 1.245 4.153 -2.337 1.00 0.00 C ATOM 785 C TRP A 52 -0.229 4.387 -2.010 1.00 0.00 C ATOM 786 O TRP A 52 -0.572 5.233 -1.204 1.00 0.00 O ATOM 787 CB TRP A 52 1.598 2.697 -2.067 1.00 0.00 C ATOM 788 CG TRP A 52 2.854 2.329 -2.777 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.089 2.312 -2.230 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.007 1.908 -4.153 1.00 0.00 C ATOM 791 NE1 TRP A 52 4.998 1.919 -3.199 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.374 1.657 -4.404 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.092 1.729 -5.194 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.819 1.239 -5.659 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.530 1.308 -6.461 1.00 0.00 C ATOM 796 CH2 TRP A 52 3.892 1.064 -6.693 1.00 0.00 C ATOM 0 H TRP A 52 1.707 5.135 -0.501 1.00 0.00 H new ATOM 0 HA TRP A 52 1.400 4.437 -3.378 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.718 2.538 -0.995 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.784 2.051 -2.396 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.328 2.563 -1.207 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.002 1.834 -3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.042 1.915 -5.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.869 1.052 -5.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.815 1.172 -7.259 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.225 0.741 -7.668 1.00 0.00 H new ATOM 807 N THR A 53 -1.101 3.628 -2.622 1.00 0.00 N ATOM 808 CA THR A 53 -2.561 3.777 -2.349 1.00 0.00 C ATOM 809 C THR A 53 -3.287 2.471 -2.689 1.00 0.00 C ATOM 810 O THR A 53 -2.677 1.501 -3.096 1.00 0.00 O ATOM 811 CB THR A 53 -3.042 4.917 -3.258 1.00 0.00 C ATOM 812 OG1 THR A 53 -2.032 5.912 -3.363 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.307 5.544 -2.670 1.00 0.00 C ATOM 0 H THR A 53 -0.862 2.907 -3.303 1.00 0.00 H new ATOM 0 HA THR A 53 -2.762 3.997 -1.301 1.00 0.00 H new ATOM 0 HB THR A 53 -3.258 4.514 -4.248 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.852 6.096 -4.308 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.647 6.353 -3.317 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.088 4.787 -2.596 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.090 5.940 -1.678 1.00 0.00 H new ATOM 821 N VAL A 54 -4.585 2.437 -2.511 1.00 0.00 N ATOM 822 CA VAL A 54 -5.374 1.193 -2.810 1.00 0.00 C ATOM 823 C VAL A 54 -6.865 1.473 -2.580 1.00 0.00 C ATOM 824 O VAL A 54 -7.445 1.036 -1.604 1.00 0.00 O ATOM 825 CB VAL A 54 -4.847 0.112 -1.836 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.857 0.651 -0.409 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.722 -1.147 -1.899 1.00 0.00 C ATOM 0 H VAL A 54 -5.139 3.222 -2.169 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.262 0.864 -3.843 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.829 -0.145 -2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.485 -0.115 0.272 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.218 1.532 -0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.875 0.921 -0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.334 -1.895 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.745 -0.893 -1.623 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.709 -1.549 -2.912 1.00 0.00 H new ATOM 837 N THR A 55 -7.481 2.202 -3.476 1.00 0.00 N ATOM 838 CA THR A 55 -8.931 2.523 -3.324 1.00 0.00 C ATOM 839 C THR A 55 -9.788 1.381 -3.879 1.00 0.00 C ATOM 840 O THR A 55 -9.518 0.853 -4.941 1.00 0.00 O ATOM 841 CB THR A 55 -9.141 3.797 -4.145 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.106 4.724 -3.848 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.497 4.413 -3.799 1.00 0.00 C ATOM 0 H THR A 55 -7.039 2.590 -4.310 1.00 0.00 H new ATOM 0 HA THR A 55 -9.217 2.656 -2.281 1.00 0.00 H new ATOM 0 HB THR A 55 -9.118 3.554 -5.207 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.237 5.540 -4.374 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.645 5.320 -4.385 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.289 3.700 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.525 4.658 -2.737 1.00 0.00 H new ATOM 851 N GLU A 56 -10.819 1.002 -3.167 1.00 0.00 N ATOM 852 CA GLU A 56 -11.701 -0.106 -3.648 1.00 0.00 C ATOM 853 C GLU A 56 -12.598 0.390 -4.786 1.00 0.00 C ATOM 854 O GLU A 56 -12.830 1.586 -4.852 1.00 0.00 O ATOM 855 CB GLU A 56 -12.545 -0.504 -2.436 1.00 0.00 C ATOM 856 CG GLU A 56 -12.749 -2.020 -2.430 1.00 0.00 C ATOM 857 CD GLU A 56 -14.023 -2.367 -3.201 1.00 0.00 C ATOM 858 OE1 GLU A 56 -13.950 -2.462 -4.415 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.051 -2.531 -2.564 1.00 0.00 O ATOM 860 OXT GLU A 56 -13.037 -0.435 -5.570 1.00 0.00 O ATOM 0 H GLU A 56 -11.089 1.412 -2.273 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.128 -0.948 -4.036 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.051 -0.190 -1.517 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.509 0.003 -2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -11.890 -2.515 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.821 -2.384 -1.405 1.00 0.00 H new