USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=16 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 9 ASN : amide:sc= -1.99 K(o=-1.8,f=-4.2!) USER MOD Set 1.2: A 56 THR OG1 : rot 180:sc= 0.234 USER MOD Set 2.1: A 50 THR OG1 : rot -85:sc= 2.23 USER MOD Set 2.2: A 52 THR OG1 : rot -90:sc= 1.16 USER MOD Set 3.1: A 17 THR OG1 : rot -133:sc= 0.515 USER MOD Set 3.2: A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 35:sc= 0.125 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0037 USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 1.23 (180deg=1.12) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 0.899 (180deg=0.325) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0619 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 112:sc= 1.17 USER MOD Single : A 26 THR OG1 : rot -130:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.0467 X(o=-0.047,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 38 ASN : amide:sc= -0.364 K(o=-0.36,f=-1.6!) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0237 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 3 -11.040 -0.395 4.045 1.00 0.00 N ATOM 26 CA THR A 3 -9.730 -0.129 4.616 1.00 0.00 C ATOM 27 C THR A 3 -8.698 -1.040 3.961 1.00 0.00 C ATOM 28 O THR A 3 -8.726 -2.254 4.170 1.00 0.00 O ATOM 29 CB THR A 3 -9.758 -0.388 6.133 1.00 0.00 C ATOM 30 OG1 THR A 3 -10.782 0.358 6.756 1.00 0.00 O ATOM 31 CG2 THR A 3 -8.422 -0.056 6.808 1.00 0.00 C ATOM 0 HA THR A 3 -9.464 0.913 4.437 1.00 0.00 H new ATOM 0 HB THR A 3 -9.950 -1.454 6.254 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.554 0.420 6.155 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.495 -0.256 7.877 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.633 -0.672 6.376 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.187 0.997 6.651 1.00 0.00 H new ATOM 39 N TYR A 4 -7.758 -0.461 3.214 1.00 0.00 N ATOM 40 CA TYR A 4 -6.710 -1.238 2.571 1.00 0.00 C ATOM 41 C TYR A 4 -5.510 -1.212 3.507 1.00 0.00 C ATOM 42 O TYR A 4 -5.039 -0.142 3.915 1.00 0.00 O ATOM 43 CB TYR A 4 -6.317 -0.672 1.202 1.00 0.00 C ATOM 44 CG TYR A 4 -7.167 -1.182 0.062 1.00 0.00 C ATOM 45 CD1 TYR A 4 -6.885 -2.438 -0.512 1.00 0.00 C ATOM 46 CD2 TYR A 4 -8.240 -0.410 -0.418 1.00 0.00 C ATOM 47 CE1 TYR A 4 -7.683 -2.933 -1.554 1.00 0.00 C ATOM 48 CE2 TYR A 4 -9.054 -0.907 -1.447 1.00 0.00 C ATOM 49 CZ TYR A 4 -8.785 -2.178 -2.007 1.00 0.00 C ATOM 50 OH TYR A 4 -9.624 -2.720 -2.926 1.00 0.00 O ATOM 0 H TYR A 4 -7.705 0.543 3.042 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.067 -2.252 2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.386 0.415 1.236 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.274 -0.919 1.003 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.052 -3.021 -0.148 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.437 0.564 0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -7.455 -3.887 -2.007 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.885 -0.320 -1.811 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.335 -2.080 -3.138 1.00 0.00 H new ATOM 60 N LYS A 5 -5.085 -2.408 3.911 1.00 0.00 N ATOM 61 CA LYS A 5 -3.945 -2.646 4.779 1.00 0.00 C ATOM 62 C LYS A 5 -2.740 -2.446 3.871 1.00 0.00 C ATOM 63 O LYS A 5 -2.504 -3.267 2.981 1.00 0.00 O ATOM 64 CB LYS A 5 -3.994 -4.077 5.334 1.00 0.00 C ATOM 65 CG LYS A 5 -5.234 -4.381 6.188 1.00 0.00 C ATOM 66 CD LYS A 5 -5.439 -5.896 6.261 1.00 0.00 C ATOM 67 CE LYS A 5 -6.753 -6.246 6.950 1.00 0.00 C ATOM 68 NZ LYS A 5 -7.015 -7.693 6.885 1.00 0.00 N ATOM 0 H LYS A 5 -5.549 -3.271 3.627 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.919 -1.984 5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.960 -4.779 4.501 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.102 -4.252 5.935 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.109 -3.971 7.190 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.113 -3.904 5.756 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.431 -6.315 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.610 -6.351 6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.718 -5.926 7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.571 -5.703 6.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.946 -7.896 7.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.004 -8.004 5.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.280 -8.203 7.416 1.00 0.00 H new ATOM 82 N LEU A 6 -2.037 -1.334 4.038 1.00 0.00 N ATOM 83 CA LEU A 6 -0.875 -0.999 3.239 1.00 0.00 C ATOM 84 C LEU A 6 0.307 -1.738 3.843 1.00 0.00 C ATOM 85 O LEU A 6 0.645 -1.509 5.009 1.00 0.00 O ATOM 86 CB LEU A 6 -0.670 0.521 3.286 1.00 0.00 C ATOM 87 CG LEU A 6 0.344 1.117 2.291 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.702 0.424 2.207 1.00 0.00 C ATOM 89 CD2 LEU A 6 -0.229 1.150 0.879 1.00 0.00 C ATOM 0 H LEU A 6 -2.264 -0.632 4.743 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.992 -1.290 2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.635 0.999 3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.355 0.790 4.294 1.00 0.00 H new ATOM 0 HG LEU A 6 0.520 2.112 2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.326 0.935 1.474 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.188 0.456 3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.563 -0.614 1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.508 1.575 0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.474 0.136 0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.131 1.762 0.867 1.00 0.00 H new ATOM 101 N ILE A 7 0.882 -2.665 3.083 1.00 0.00 N ATOM 102 CA ILE A 7 2.029 -3.461 3.482 1.00 0.00 C ATOM 103 C ILE A 7 3.170 -3.042 2.560 1.00 0.00 C ATOM 104 O ILE A 7 3.040 -3.068 1.335 1.00 0.00 O ATOM 105 CB ILE A 7 1.709 -4.975 3.425 1.00 0.00 C ATOM 106 CG1 ILE A 7 1.024 -5.481 4.717 1.00 0.00 C ATOM 107 CG2 ILE A 7 2.990 -5.811 3.263 1.00 0.00 C ATOM 108 CD1 ILE A 7 -0.408 -4.993 4.942 1.00 0.00 C ATOM 0 H ILE A 7 0.550 -2.887 2.145 1.00 0.00 H new ATOM 0 HA ILE A 7 2.311 -3.285 4.520 1.00 0.00 H new ATOM 0 HB ILE A 7 1.043 -5.095 2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.019 -6.571 4.701 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.630 -5.178 5.571 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.732 -6.869 3.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.494 -5.528 2.339 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.653 -5.629 4.109 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.791 -5.407 5.875 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.417 -3.904 4.998 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.038 -5.319 4.114 1.00 0.00 H new ATOM 120 N LEU A 8 4.267 -2.599 3.163 1.00 0.00 N ATOM 121 CA LEU A 8 5.478 -2.179 2.488 1.00 0.00 C ATOM 122 C LEU A 8 6.391 -3.389 2.605 1.00 0.00 C ATOM 123 O LEU A 8 6.783 -3.747 3.715 1.00 0.00 O ATOM 124 CB LEU A 8 6.065 -0.936 3.187 1.00 0.00 C ATOM 125 CG LEU A 8 6.310 0.234 2.241 1.00 0.00 C ATOM 126 CD1 LEU A 8 5.016 0.802 1.673 1.00 0.00 C ATOM 127 CD2 LEU A 8 7.053 1.351 2.986 1.00 0.00 C ATOM 0 H LEU A 8 4.334 -2.521 4.178 1.00 0.00 H new ATOM 0 HA LEU A 8 5.327 -1.887 1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.385 -0.618 3.977 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.005 -1.208 3.666 1.00 0.00 H new ATOM 0 HG LEU A 8 6.906 -0.144 1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.245 1.633 1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.490 0.025 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.385 1.155 2.488 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.227 2.187 2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.451 1.688 3.830 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.009 0.973 3.349 1.00 0.00 H new ATOM 139 N ASN A 9 6.707 -4.033 1.486 1.00 0.00 N ATOM 140 CA ASN A 9 7.559 -5.210 1.418 1.00 0.00 C ATOM 141 C ASN A 9 8.716 -4.816 0.505 1.00 0.00 C ATOM 142 O ASN A 9 8.735 -5.144 -0.676 1.00 0.00 O ATOM 143 CB ASN A 9 6.703 -6.375 0.894 1.00 0.00 C ATOM 144 CG ASN A 9 7.522 -7.633 0.682 1.00 0.00 C ATOM 145 OD1 ASN A 9 8.267 -8.052 1.563 1.00 0.00 O ATOM 146 ND2 ASN A 9 7.364 -8.293 -0.450 1.00 0.00 N ATOM 0 H ASN A 9 6.364 -3.738 0.572 1.00 0.00 H new ATOM 0 HA ASN A 9 7.969 -5.541 2.372 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.899 -6.581 1.601 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.234 -6.085 -0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.866 -9.168 -0.605 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.740 -7.928 -1.170 1.00 0.00 H new ATOM 153 N GLY A 10 9.677 -4.078 1.059 1.00 0.00 N ATOM 154 CA GLY A 10 10.819 -3.588 0.311 1.00 0.00 C ATOM 155 C GLY A 10 12.030 -4.503 0.323 1.00 0.00 C ATOM 156 O GLY A 10 12.084 -5.535 1.005 1.00 0.00 O ATOM 0 H GLY A 10 9.680 -3.806 2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.515 -3.425 -0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.110 -2.618 0.714 1.00 0.00 H new ATOM 160 N LYS A 11 13.037 -4.052 -0.428 1.00 0.00 N ATOM 161 CA LYS A 11 14.317 -4.730 -0.591 1.00 0.00 C ATOM 162 C LYS A 11 15.274 -4.486 0.579 1.00 0.00 C ATOM 163 O LYS A 11 16.244 -5.231 0.709 1.00 0.00 O ATOM 164 CB LYS A 11 14.977 -4.290 -1.920 1.00 0.00 C ATOM 165 CG LYS A 11 15.529 -2.845 -1.945 1.00 0.00 C ATOM 166 CD LYS A 11 14.686 -1.814 -2.704 1.00 0.00 C ATOM 167 CE LYS A 11 15.041 -0.417 -2.156 1.00 0.00 C ATOM 168 NZ LYS A 11 14.264 0.679 -2.773 1.00 0.00 N ATOM 0 H LYS A 11 12.979 -3.179 -0.953 1.00 0.00 H new ATOM 0 HA LYS A 11 14.113 -5.801 -0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.794 -4.976 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.245 -4.394 -2.721 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.644 -2.504 -0.916 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.525 -2.866 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.889 -1.867 -3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.623 -2.017 -2.571 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.875 -0.406 -1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.103 -0.233 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.777 1.576 -2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.132 0.483 -3.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.335 0.750 -2.310 1.00 0.00 H new ATOM 182 N THR A 12 15.012 -3.483 1.423 1.00 0.00 N ATOM 183 CA THR A 12 15.871 -3.121 2.552 1.00 0.00 C ATOM 184 C THR A 12 15.095 -2.866 3.850 1.00 0.00 C ATOM 185 O THR A 12 15.687 -2.928 4.932 1.00 0.00 O ATOM 186 CB THR A 12 16.640 -1.838 2.144 1.00 0.00 C ATOM 187 OG1 THR A 12 17.270 -1.980 0.889 1.00 0.00 O ATOM 188 CG2 THR A 12 17.721 -1.394 3.131 1.00 0.00 C ATOM 0 H THR A 12 14.185 -2.892 1.339 1.00 0.00 H new ATOM 0 HA THR A 12 16.539 -3.956 2.762 1.00 0.00 H new ATOM 0 HB THR A 12 15.858 -1.079 2.121 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.743 -1.151 0.665 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.203 -0.489 2.760 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.267 -1.192 4.101 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.464 -2.184 3.236 1.00 0.00 H new ATOM 196 N LEU A 13 13.821 -2.476 3.760 1.00 0.00 N ATOM 197 CA LEU A 13 12.965 -2.178 4.898 1.00 0.00 C ATOM 198 C LEU A 13 11.520 -2.553 4.590 1.00 0.00 C ATOM 199 O LEU A 13 11.171 -2.812 3.435 1.00 0.00 O ATOM 200 CB LEU A 13 13.125 -0.697 5.311 1.00 0.00 C ATOM 201 CG LEU A 13 12.580 0.420 4.388 1.00 0.00 C ATOM 202 CD1 LEU A 13 13.067 0.363 2.934 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.057 0.554 4.416 1.00 0.00 C ATOM 0 H LEU A 13 13.348 -2.357 2.864 1.00 0.00 H new ATOM 0 HA LEU A 13 13.270 -2.782 5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.648 -0.577 6.284 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.190 -0.512 5.453 1.00 0.00 H new ATOM 0 HG LEU A 13 13.016 1.315 4.832 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.629 1.187 2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.154 0.445 2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.765 -0.584 2.486 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.750 1.356 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.603 -0.383 4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.731 0.784 5.430 1.00 0.00 H new ATOM 215 N LYS A 14 10.668 -2.529 5.616 1.00 0.00 N ATOM 216 CA LYS A 14 9.243 -2.849 5.536 1.00 0.00 C ATOM 217 C LYS A 14 8.414 -1.825 6.306 1.00 0.00 C ATOM 218 O LYS A 14 8.972 -0.982 7.014 1.00 0.00 O ATOM 219 CB LYS A 14 8.998 -4.290 6.008 1.00 0.00 C ATOM 220 CG LYS A 14 9.641 -5.286 5.032 1.00 0.00 C ATOM 221 CD LYS A 14 9.208 -6.716 5.336 1.00 0.00 C ATOM 222 CE LYS A 14 9.795 -7.651 4.283 1.00 0.00 C ATOM 223 NZ LYS A 14 9.351 -9.043 4.478 1.00 0.00 N ATOM 0 H LYS A 14 10.963 -2.277 6.559 1.00 0.00 H new ATOM 0 HA LYS A 14 8.918 -2.791 4.497 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.413 -4.429 7.006 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.927 -4.480 6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.362 -5.029 4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.727 -5.211 5.095 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.548 -7.008 6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.120 -6.787 5.337 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.500 -7.311 3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.883 -7.607 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.771 -9.647 3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.654 -9.376 5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.314 -9.089 4.413 1.00 0.00 H new ATOM 237 N GLY A 15 7.101 -1.813 6.117 1.00 0.00 N ATOM 238 CA GLY A 15 6.183 -0.894 6.776 1.00 0.00 C ATOM 239 C GLY A 15 4.795 -1.515 6.797 1.00 0.00 C ATOM 240 O GLY A 15 4.503 -2.405 5.995 1.00 0.00 O ATOM 0 H GLY A 15 6.632 -2.460 5.483 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.520 -0.689 7.792 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.161 0.060 6.249 1.00 0.00 H new ATOM 244 N GLU A 16 3.922 -1.046 7.684 1.00 0.00 N ATOM 245 CA GLU A 16 2.570 -1.568 7.807 1.00 0.00 C ATOM 246 C GLU A 16 1.677 -0.449 8.345 1.00 0.00 C ATOM 247 O GLU A 16 1.855 0.000 9.481 1.00 0.00 O ATOM 248 CB GLU A 16 2.614 -2.786 8.751 1.00 0.00 C ATOM 249 CG GLU A 16 1.271 -3.513 8.855 1.00 0.00 C ATOM 250 CD GLU A 16 1.306 -4.593 9.938 1.00 0.00 C ATOM 251 OE1 GLU A 16 1.276 -4.249 11.143 1.00 0.00 O ATOM 252 OE2 GLU A 16 1.276 -5.794 9.592 1.00 0.00 O ATOM 0 H GLU A 16 4.135 -0.292 8.337 1.00 0.00 H new ATOM 0 HA GLU A 16 2.163 -1.895 6.850 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.372 -3.485 8.398 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.921 -2.458 9.744 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.483 -2.795 9.080 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.025 -3.966 7.895 1.00 0.00 H new ATOM 259 N THR A 17 0.668 -0.042 7.577 1.00 0.00 N ATOM 260 CA THR A 17 -0.270 1.023 7.938 1.00 0.00 C ATOM 261 C THR A 17 -1.692 0.649 7.475 1.00 0.00 C ATOM 262 O THR A 17 -1.879 -0.349 6.763 1.00 0.00 O ATOM 263 CB THR A 17 0.248 2.361 7.352 1.00 0.00 C ATOM 264 OG1 THR A 17 0.725 2.220 6.026 1.00 0.00 O ATOM 265 CG2 THR A 17 1.400 2.957 8.168 1.00 0.00 C ATOM 0 H THR A 17 0.474 -0.453 6.664 1.00 0.00 H new ATOM 0 HA THR A 17 -0.331 1.148 9.019 1.00 0.00 H new ATOM 0 HB THR A 17 -0.619 3.021 7.382 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.594 2.665 5.942 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.723 3.893 7.712 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.064 3.147 9.187 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.234 2.256 8.186 1.00 0.00 H new ATOM 273 N THR A 18 -2.721 1.401 7.881 1.00 0.00 N ATOM 274 CA THR A 18 -4.109 1.147 7.488 1.00 0.00 C ATOM 275 C THR A 18 -4.824 2.484 7.279 1.00 0.00 C ATOM 276 O THR A 18 -4.584 3.439 8.017 1.00 0.00 O ATOM 277 CB THR A 18 -4.821 0.343 8.603 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.566 0.885 9.889 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.420 -1.129 8.647 1.00 0.00 C ATOM 0 H THR A 18 -2.612 2.208 8.495 1.00 0.00 H new ATOM 0 HA THR A 18 -4.131 0.573 6.562 1.00 0.00 H new ATOM 0 HB THR A 18 -5.879 0.417 8.351 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.033 0.353 10.567 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.958 -1.629 9.452 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.668 -1.602 7.697 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.347 -1.209 8.823 1.00 0.00 H new ATOM 287 N THR A 19 -5.602 2.625 6.203 1.00 0.00 N ATOM 288 CA THR A 19 -6.386 3.820 5.895 1.00 0.00 C ATOM 289 C THR A 19 -7.643 3.430 5.105 1.00 0.00 C ATOM 290 O THR A 19 -7.549 2.530 4.256 1.00 0.00 O ATOM 291 CB THR A 19 -5.503 4.877 5.209 1.00 0.00 C ATOM 292 OG1 THR A 19 -4.608 5.411 6.164 1.00 0.00 O ATOM 293 CG2 THR A 19 -6.278 6.055 4.626 1.00 0.00 C ATOM 0 H THR A 19 -5.706 1.890 5.504 1.00 0.00 H new ATOM 0 HA THR A 19 -6.742 4.290 6.812 1.00 0.00 H new ATOM 0 HB THR A 19 -5.004 4.363 4.387 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.694 5.129 5.950 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.583 6.754 4.161 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.983 5.692 3.878 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.823 6.562 5.422 1.00 0.00 H new ATOM 301 N GLU A 20 -8.803 4.020 5.403 1.00 0.00 N ATOM 302 CA GLU A 20 -10.040 3.774 4.669 1.00 0.00 C ATOM 303 C GLU A 20 -10.142 4.860 3.599 1.00 0.00 C ATOM 304 O GLU A 20 -9.749 6.005 3.829 1.00 0.00 O ATOM 305 CB GLU A 20 -11.297 3.781 5.550 1.00 0.00 C ATOM 306 CG GLU A 20 -11.500 5.060 6.379 1.00 0.00 C ATOM 307 CD GLU A 20 -12.860 5.113 7.076 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.894 4.704 6.490 1.00 0.00 O ATOM 309 OE2 GLU A 20 -12.938 5.642 8.204 1.00 0.00 O ATOM 0 H GLU A 20 -8.908 4.687 6.168 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.997 2.772 4.242 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.170 3.636 4.913 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.252 2.929 6.228 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.711 5.129 7.128 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.398 5.928 5.728 1.00 0.00 H new ATOM 316 N ALA A 21 -10.678 4.518 2.432 1.00 0.00 N ATOM 317 CA ALA A 21 -10.840 5.451 1.327 1.00 0.00 C ATOM 318 C ALA A 21 -12.071 5.068 0.517 1.00 0.00 C ATOM 319 O ALA A 21 -12.557 3.939 0.653 1.00 0.00 O ATOM 320 CB ALA A 21 -9.588 5.419 0.454 1.00 0.00 C ATOM 0 H ALA A 21 -11.014 3.577 2.227 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.976 6.463 1.709 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.705 6.117 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.721 5.706 1.050 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.443 4.412 0.063 1.00 0.00 H new ATOM 326 N VAL A 22 -12.508 5.948 -0.387 1.00 0.00 N ATOM 327 CA VAL A 22 -13.684 5.693 -1.212 1.00 0.00 C ATOM 328 C VAL A 22 -13.433 4.467 -2.094 1.00 0.00 C ATOM 329 O VAL A 22 -14.331 3.633 -2.220 1.00 0.00 O ATOM 330 CB VAL A 22 -14.097 6.967 -1.981 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.010 7.540 -2.902 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.386 6.738 -2.778 1.00 0.00 C ATOM 0 H VAL A 22 -12.060 6.847 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.545 5.449 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.264 7.716 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -13.389 8.432 -3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.132 7.800 -2.311 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.737 6.795 -3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.653 7.652 -3.309 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.232 5.933 -3.496 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.192 6.466 -2.096 1.00 0.00 H new ATOM 342 N ASP A 23 -12.238 4.312 -2.669 1.00 0.00 N ATOM 343 CA ASP A 23 -11.906 3.153 -3.492 1.00 0.00 C ATOM 344 C ASP A 23 -10.387 2.937 -3.499 1.00 0.00 C ATOM 345 O ASP A 23 -9.639 3.792 -3.007 1.00 0.00 O ATOM 346 CB ASP A 23 -12.538 3.223 -4.897 1.00 0.00 C ATOM 347 CG ASP A 23 -13.104 1.848 -5.276 1.00 0.00 C ATOM 348 OD1 ASP A 23 -12.407 0.837 -5.010 1.00 0.00 O ATOM 349 OD2 ASP A 23 -14.242 1.771 -5.794 1.00 0.00 O ATOM 0 H ASP A 23 -11.478 4.985 -2.576 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.354 2.266 -3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -13.331 3.971 -4.913 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.791 3.534 -5.628 1.00 0.00 H new ATOM 354 N ALA A 24 -9.928 1.804 -4.044 1.00 0.00 N ATOM 355 CA ALA A 24 -8.521 1.414 -4.121 1.00 0.00 C ATOM 356 C ALA A 24 -7.650 2.495 -4.762 1.00 0.00 C ATOM 357 O ALA A 24 -6.559 2.766 -4.265 1.00 0.00 O ATOM 358 CB ALA A 24 -8.378 0.075 -4.856 1.00 0.00 C ATOM 0 H ALA A 24 -10.551 1.111 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.159 1.292 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.325 -0.202 -4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.931 -0.696 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.776 0.170 -5.866 1.00 0.00 H new ATOM 364 N ALA A 25 -8.158 3.165 -5.800 1.00 0.00 N ATOM 365 CA ALA A 25 -7.471 4.229 -6.518 1.00 0.00 C ATOM 366 C ALA A 25 -7.028 5.349 -5.573 1.00 0.00 C ATOM 367 O ALA A 25 -5.999 5.988 -5.810 1.00 0.00 O ATOM 368 CB ALA A 25 -8.412 4.798 -7.584 1.00 0.00 C ATOM 0 H ALA A 25 -9.088 2.972 -6.171 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.578 3.812 -6.983 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.906 5.596 -8.127 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.694 4.008 -8.280 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.307 5.196 -7.105 1.00 0.00 H new ATOM 374 N THR A 26 -7.829 5.651 -4.550 1.00 0.00 N ATOM 375 CA THR A 26 -7.496 6.680 -3.585 1.00 0.00 C ATOM 376 C THR A 26 -6.432 6.124 -2.641 1.00 0.00 C ATOM 377 O THR A 26 -5.421 6.785 -2.423 1.00 0.00 O ATOM 378 CB THR A 26 -8.752 7.085 -2.805 1.00 0.00 C ATOM 379 OG1 THR A 26 -9.796 7.480 -3.674 1.00 0.00 O ATOM 380 CG2 THR A 26 -8.459 8.214 -1.816 1.00 0.00 C ATOM 0 H THR A 26 -8.720 5.187 -4.374 1.00 0.00 H new ATOM 0 HA THR A 26 -7.110 7.566 -4.090 1.00 0.00 H new ATOM 0 HB THR A 26 -9.071 6.204 -2.248 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.158 8.342 -3.380 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.372 8.475 -1.281 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.702 7.886 -1.104 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.094 9.087 -2.358 1.00 0.00 H new ATOM 388 N ALA A 27 -6.645 4.923 -2.092 1.00 0.00 N ATOM 389 CA ALA A 27 -5.718 4.284 -1.165 1.00 0.00 C ATOM 390 C ALA A 27 -4.299 4.233 -1.739 1.00 0.00 C ATOM 391 O ALA A 27 -3.342 4.666 -1.093 1.00 0.00 O ATOM 392 CB ALA A 27 -6.241 2.890 -0.799 1.00 0.00 C ATOM 0 H ALA A 27 -7.477 4.365 -2.284 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.659 4.879 -0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.549 2.412 -0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.220 2.981 -0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.327 2.285 -1.702 1.00 0.00 H new ATOM 398 N GLU A 28 -4.199 3.759 -2.979 1.00 0.00 N ATOM 399 CA GLU A 28 -2.977 3.605 -3.749 1.00 0.00 C ATOM 400 C GLU A 28 -2.207 4.923 -3.844 1.00 0.00 C ATOM 401 O GLU A 28 -1.040 4.990 -3.456 1.00 0.00 O ATOM 402 CB GLU A 28 -3.411 3.115 -5.142 1.00 0.00 C ATOM 403 CG GLU A 28 -2.288 2.968 -6.174 1.00 0.00 C ATOM 404 CD GLU A 28 -2.894 2.771 -7.564 1.00 0.00 C ATOM 405 OE1 GLU A 28 -3.212 1.617 -7.939 1.00 0.00 O ATOM 406 OE2 GLU A 28 -3.118 3.781 -8.269 1.00 0.00 O ATOM 0 H GLU A 28 -5.021 3.455 -3.500 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.300 2.896 -3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.905 2.150 -5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.153 3.809 -5.536 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.653 3.854 -6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.654 2.119 -5.919 1.00 0.00 H new ATOM 413 N LYS A 29 -2.855 5.991 -4.320 1.00 0.00 N ATOM 414 CA LYS A 29 -2.196 7.285 -4.477 1.00 0.00 C ATOM 415 C LYS A 29 -1.971 8.018 -3.163 1.00 0.00 C ATOM 416 O LYS A 29 -1.005 8.774 -3.066 1.00 0.00 O ATOM 417 CB LYS A 29 -2.939 8.141 -5.507 1.00 0.00 C ATOM 418 CG LYS A 29 -2.763 7.528 -6.911 1.00 0.00 C ATOM 419 CD LYS A 29 -3.436 8.352 -8.010 1.00 0.00 C ATOM 420 CE LYS A 29 -2.755 9.708 -8.222 1.00 0.00 C ATOM 421 NZ LYS A 29 -3.501 10.529 -9.195 1.00 0.00 N ATOM 0 H LYS A 29 -3.835 5.982 -4.602 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.193 7.088 -4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.998 8.196 -5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.554 9.161 -5.493 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -1.699 7.438 -7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.176 6.519 -6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.419 7.790 -8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.483 8.511 -7.752 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.687 10.237 -7.271 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.735 9.555 -8.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.019 11.442 -9.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.544 10.032 -10.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.466 10.693 -8.844 1.00 0.00 H new ATOM 435 N VAL A 30 -2.808 7.833 -2.145 1.00 0.00 N ATOM 436 CA VAL A 30 -2.622 8.508 -0.868 1.00 0.00 C ATOM 437 C VAL A 30 -1.364 7.944 -0.209 1.00 0.00 C ATOM 438 O VAL A 30 -0.425 8.700 0.058 1.00 0.00 O ATOM 439 CB VAL A 30 -3.892 8.368 -0.002 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.639 8.679 1.475 1.00 0.00 C ATOM 441 CG2 VAL A 30 -4.984 9.329 -0.500 1.00 0.00 C ATOM 0 H VAL A 30 -3.622 7.220 -2.182 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.474 9.580 -1.002 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.206 7.328 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.567 8.564 2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.890 7.992 1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.279 9.703 1.575 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.874 9.220 0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.622 10.355 -0.438 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.231 9.094 -1.535 1.00 0.00 H new ATOM 451 N PHE A 31 -1.290 6.623 -0.002 1.00 0.00 N ATOM 452 CA PHE A 31 -0.115 6.040 0.635 1.00 0.00 C ATOM 453 C PHE A 31 1.142 6.099 -0.234 1.00 0.00 C ATOM 454 O PHE A 31 2.227 5.889 0.305 1.00 0.00 O ATOM 455 CB PHE A 31 -0.398 4.625 1.155 1.00 0.00 C ATOM 456 CG PHE A 31 -0.945 4.548 2.576 1.00 0.00 C ATOM 457 CD1 PHE A 31 -0.345 5.271 3.631 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.003 3.669 2.872 1.00 0.00 C ATOM 459 CE1 PHE A 31 -0.804 5.127 4.951 1.00 0.00 C ATOM 460 CE2 PHE A 31 -2.443 3.501 4.196 1.00 0.00 C ATOM 461 CZ PHE A 31 -1.853 4.239 5.234 1.00 0.00 C ATOM 0 H PHE A 31 -2.016 5.955 -0.262 1.00 0.00 H new ATOM 0 HA PHE A 31 0.103 6.668 1.499 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.110 4.145 0.483 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.525 4.047 1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.475 5.941 3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.481 3.119 2.075 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -0.350 5.699 5.747 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.237 2.802 4.415 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.206 4.124 6.248 1.00 0.00 H new ATOM 471 N LYS A 32 1.039 6.423 -1.531 1.00 0.00 N ATOM 472 CA LYS A 32 2.178 6.543 -2.448 1.00 0.00 C ATOM 473 C LYS A 32 3.240 7.456 -1.834 1.00 0.00 C ATOM 474 O LYS A 32 4.431 7.169 -1.900 1.00 0.00 O ATOM 475 CB LYS A 32 1.672 7.128 -3.775 1.00 0.00 C ATOM 476 CG LYS A 32 2.704 7.083 -4.901 1.00 0.00 C ATOM 477 CD LYS A 32 2.174 7.824 -6.136 1.00 0.00 C ATOM 478 CE LYS A 32 3.226 7.805 -7.247 1.00 0.00 C ATOM 479 NZ LYS A 32 2.886 8.726 -8.348 1.00 0.00 N ATOM 0 H LYS A 32 0.143 6.612 -1.979 1.00 0.00 H new ATOM 0 HA LYS A 32 2.627 5.566 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.783 6.580 -4.087 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.369 8.162 -3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.637 7.538 -4.568 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.928 6.048 -5.158 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.255 7.354 -6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.927 8.853 -5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.196 8.079 -6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.321 6.792 -7.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.625 8.681 -9.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.973 8.450 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.820 9.697 -7.981 1.00 0.00 H new ATOM 493 N GLN A 33 2.779 8.547 -1.214 1.00 0.00 N ATOM 494 CA GLN A 33 3.608 9.543 -0.560 1.00 0.00 C ATOM 495 C GLN A 33 4.538 8.880 0.458 1.00 0.00 C ATOM 496 O GLN A 33 5.757 8.998 0.352 1.00 0.00 O ATOM 497 CB GLN A 33 2.701 10.573 0.142 1.00 0.00 C ATOM 498 CG GLN A 33 1.722 11.289 -0.798 1.00 0.00 C ATOM 499 CD GLN A 33 1.031 12.495 -0.159 1.00 0.00 C ATOM 500 OE1 GLN A 33 0.778 13.487 -0.838 1.00 0.00 O ATOM 501 NE2 GLN A 33 0.709 12.477 1.127 1.00 0.00 N ATOM 0 H GLN A 33 1.783 8.761 -1.156 1.00 0.00 H new ATOM 0 HA GLN A 33 4.223 10.046 -1.307 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.134 10.068 0.924 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.327 11.318 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.260 11.618 -1.687 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.964 10.579 -1.128 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.918 11.655 1.694 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.253 13.285 1.550 1.00 0.00 H new ATOM 510 N TYR A 34 3.945 8.175 1.423 1.00 0.00 N ATOM 511 CA TYR A 34 4.625 7.476 2.504 1.00 0.00 C ATOM 512 C TYR A 34 5.468 6.305 2.004 1.00 0.00 C ATOM 513 O TYR A 34 6.576 6.130 2.501 1.00 0.00 O ATOM 514 CB TYR A 34 3.575 7.033 3.542 1.00 0.00 C ATOM 515 CG TYR A 34 3.754 5.658 4.164 1.00 0.00 C ATOM 516 CD1 TYR A 34 4.625 5.466 5.254 1.00 0.00 C ATOM 517 CD2 TYR A 34 3.040 4.562 3.641 1.00 0.00 C ATOM 518 CE1 TYR A 34 4.757 4.194 5.840 1.00 0.00 C ATOM 519 CE2 TYR A 34 3.151 3.296 4.235 1.00 0.00 C ATOM 520 CZ TYR A 34 4.005 3.106 5.342 1.00 0.00 C ATOM 521 OH TYR A 34 4.093 1.879 5.925 1.00 0.00 O ATOM 0 H TYR A 34 2.931 8.074 1.470 1.00 0.00 H new ATOM 0 HA TYR A 34 5.333 8.158 2.975 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.563 7.769 4.346 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.595 7.064 3.066 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.194 6.298 5.641 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.404 4.697 2.779 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.433 4.049 6.670 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.582 2.465 3.844 1.00 0.00 H new ATOM 0 HH TYR A 34 3.507 1.250 5.454 1.00 0.00 H new ATOM 531 N ALA A 35 4.982 5.536 1.025 1.00 0.00 N ATOM 532 CA ALA A 35 5.701 4.386 0.505 1.00 0.00 C ATOM 533 C ALA A 35 7.062 4.787 -0.057 1.00 0.00 C ATOM 534 O ALA A 35 8.098 4.338 0.447 1.00 0.00 O ATOM 535 CB ALA A 35 4.842 3.721 -0.576 1.00 0.00 C ATOM 0 H ALA A 35 4.081 5.699 0.576 1.00 0.00 H new ATOM 0 HA ALA A 35 5.887 3.682 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.368 2.855 -0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.895 3.401 -0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.651 4.433 -1.379 1.00 0.00 H new ATOM 541 N ASN A 36 7.063 5.732 -1.003 1.00 0.00 N ATOM 542 CA ASN A 36 8.313 6.168 -1.605 1.00 0.00 C ATOM 543 C ASN A 36 9.155 6.953 -0.607 1.00 0.00 C ATOM 544 O ASN A 36 10.382 6.916 -0.677 1.00 0.00 O ATOM 545 CB ASN A 36 8.063 6.984 -2.872 1.00 0.00 C ATOM 546 CG ASN A 36 9.383 7.259 -3.579 1.00 0.00 C ATOM 547 OD1 ASN A 36 10.209 6.366 -3.743 1.00 0.00 O ATOM 548 ND2 ASN A 36 9.632 8.479 -4.021 1.00 0.00 N ATOM 0 H ASN A 36 6.228 6.197 -1.358 1.00 0.00 H new ATOM 0 HA ASN A 36 8.872 5.277 -1.890 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.390 6.443 -3.537 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.573 7.924 -2.619 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.511 8.679 -4.499 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.945 9.221 -3.885 1.00 0.00 H new ATOM 555 N ASP A 37 8.513 7.679 0.318 1.00 0.00 N ATOM 556 CA ASP A 37 9.223 8.450 1.337 1.00 0.00 C ATOM 557 C ASP A 37 10.010 7.527 2.255 1.00 0.00 C ATOM 558 O ASP A 37 11.121 7.867 2.664 1.00 0.00 O ATOM 559 CB ASP A 37 8.260 9.293 2.172 1.00 0.00 C ATOM 560 CG ASP A 37 8.964 10.119 3.251 1.00 0.00 C ATOM 561 OD1 ASP A 37 9.270 9.598 4.351 1.00 0.00 O ATOM 562 OD2 ASP A 37 9.000 11.360 3.079 1.00 0.00 O ATOM 0 H ASP A 37 7.497 7.746 0.378 1.00 0.00 H new ATOM 0 HA ASP A 37 9.910 9.118 0.817 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.708 9.963 1.513 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.529 8.637 2.645 1.00 0.00 H new ATOM 567 N ASN A 38 9.442 6.365 2.579 1.00 0.00 N ATOM 568 CA ASN A 38 10.081 5.384 3.439 1.00 0.00 C ATOM 569 C ASN A 38 11.189 4.626 2.694 1.00 0.00 C ATOM 570 O ASN A 38 12.022 3.988 3.339 1.00 0.00 O ATOM 571 CB ASN A 38 9.025 4.450 4.044 1.00 0.00 C ATOM 572 CG ASN A 38 9.512 3.762 5.314 1.00 0.00 C ATOM 573 OD1 ASN A 38 10.412 4.238 6.007 1.00 0.00 O ATOM 574 ND2 ASN A 38 8.904 2.645 5.678 1.00 0.00 N ATOM 0 H ASN A 38 8.520 6.082 2.247 1.00 0.00 H new ATOM 0 HA ASN A 38 10.572 5.900 4.264 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.124 5.022 4.267 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.749 3.694 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.180 2.171 6.538 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.160 2.257 5.098 1.00 0.00 H new ATOM 581 N GLY A 39 11.251 4.727 1.361 1.00 0.00 N ATOM 582 CA GLY A 39 12.254 4.085 0.518 1.00 0.00 C ATOM 583 C GLY A 39 11.749 2.838 -0.206 1.00 0.00 C ATOM 584 O GLY A 39 12.570 1.984 -0.559 1.00 0.00 O ATOM 0 H GLY A 39 10.579 5.278 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.607 4.804 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.112 3.813 1.134 1.00 0.00 H new ATOM 588 N VAL A 40 10.433 2.701 -0.415 1.00 0.00 N ATOM 589 CA VAL A 40 9.854 1.545 -1.088 1.00 0.00 C ATOM 590 C VAL A 40 8.964 1.977 -2.248 1.00 0.00 C ATOM 591 O VAL A 40 7.972 2.679 -2.051 1.00 0.00 O ATOM 592 CB VAL A 40 9.070 0.649 -0.109 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.738 -0.704 -0.761 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.815 0.390 1.209 1.00 0.00 C ATOM 0 H VAL A 40 9.744 3.393 -0.119 1.00 0.00 H new ATOM 0 HA VAL A 40 10.680 0.957 -1.487 1.00 0.00 H new ATOM 0 HB VAL A 40 8.158 1.197 0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.185 -1.322 -0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.132 -0.540 -1.652 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.662 -1.210 -1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.207 -0.247 1.851 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.763 -0.105 1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.004 1.338 1.712 1.00 0.00 H new ATOM 604 N ASP A 41 9.340 1.593 -3.461 1.00 0.00 N ATOM 605 CA ASP A 41 8.584 1.873 -4.673 1.00 0.00 C ATOM 606 C ASP A 41 8.849 0.657 -5.546 1.00 0.00 C ATOM 607 O ASP A 41 9.891 0.551 -6.182 1.00 0.00 O ATOM 608 CB ASP A 41 8.991 3.199 -5.327 1.00 0.00 C ATOM 609 CG ASP A 41 8.086 3.499 -6.521 1.00 0.00 C ATOM 610 OD1 ASP A 41 6.845 3.436 -6.356 1.00 0.00 O ATOM 611 OD2 ASP A 41 8.592 3.877 -7.601 1.00 0.00 O ATOM 0 H ASP A 41 10.197 1.067 -3.632 1.00 0.00 H new ATOM 0 HA ASP A 41 7.519 2.015 -4.486 1.00 0.00 H new ATOM 0 HB2 ASP A 41 8.924 4.007 -4.599 1.00 0.00 H new ATOM 0 HB3 ASP A 41 10.030 3.148 -5.653 1.00 0.00 H new ATOM 616 N GLY A 42 7.914 -0.289 -5.528 1.00 0.00 N ATOM 617 CA GLY A 42 7.981 -1.546 -6.256 1.00 0.00 C ATOM 618 C GLY A 42 6.664 -1.821 -6.946 1.00 0.00 C ATOM 619 O GLY A 42 5.946 -0.887 -7.302 1.00 0.00 O ATOM 0 H GLY A 42 7.057 -0.194 -4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.784 -1.506 -6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.217 -2.360 -5.570 1.00 0.00 H new ATOM 623 N GLU A 43 6.388 -3.088 -7.235 1.00 0.00 N ATOM 624 CA GLU A 43 5.161 -3.508 -7.887 1.00 0.00 C ATOM 625 C GLU A 43 4.048 -3.583 -6.835 1.00 0.00 C ATOM 626 O GLU A 43 4.116 -4.385 -5.894 1.00 0.00 O ATOM 627 CB GLU A 43 5.391 -4.837 -8.623 1.00 0.00 C ATOM 628 CG GLU A 43 4.263 -5.176 -9.606 1.00 0.00 C ATOM 629 CD GLU A 43 4.081 -4.098 -10.682 1.00 0.00 C ATOM 630 OE1 GLU A 43 4.842 -4.076 -11.679 1.00 0.00 O ATOM 631 OE2 GLU A 43 3.223 -3.207 -10.488 1.00 0.00 O ATOM 0 H GLU A 43 7.020 -3.859 -7.019 1.00 0.00 H new ATOM 0 HA GLU A 43 4.851 -2.788 -8.644 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.336 -4.788 -9.164 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.483 -5.640 -7.892 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.477 -6.131 -10.085 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.330 -5.298 -9.056 1.00 0.00 H new ATOM 638 N TRP A 44 3.074 -2.679 -6.936 1.00 0.00 N ATOM 639 CA TRP A 44 1.934 -2.612 -6.035 1.00 0.00 C ATOM 640 C TRP A 44 0.959 -3.712 -6.467 1.00 0.00 C ATOM 641 O TRP A 44 0.693 -3.857 -7.661 1.00 0.00 O ATOM 642 CB TRP A 44 1.279 -1.224 -6.113 1.00 0.00 C ATOM 643 CG TRP A 44 2.085 -0.053 -5.623 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.282 0.337 -6.110 1.00 0.00 C ATOM 645 CD2 TRP A 44 1.766 0.919 -4.581 1.00 0.00 C ATOM 646 NE1 TRP A 44 3.774 1.399 -5.383 1.00 0.00 N ATOM 647 CE2 TRP A 44 2.895 1.771 -4.394 1.00 0.00 C ATOM 648 CE3 TRP A 44 0.641 1.169 -3.767 1.00 0.00 C ATOM 649 CZ2 TRP A 44 2.938 2.749 -3.392 1.00 0.00 C ATOM 650 CZ3 TRP A 44 0.670 2.156 -2.763 1.00 0.00 C ATOM 651 CH2 TRP A 44 1.827 2.921 -2.552 1.00 0.00 C ATOM 0 H TRP A 44 3.059 -1.962 -7.661 1.00 0.00 H new ATOM 0 HA TRP A 44 2.237 -2.763 -4.999 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.009 -1.036 -7.152 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.350 -1.257 -5.543 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.783 -0.119 -6.951 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.672 1.850 -5.556 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.260 0.592 -3.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.817 3.364 -3.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.204 2.325 -2.152 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.863 3.639 -1.746 1.00 0.00 H new ATOM 662 N THR A 45 0.393 -4.469 -5.533 1.00 0.00 N ATOM 663 CA THR A 45 -0.540 -5.554 -5.808 1.00 0.00 C ATOM 664 C THR A 45 -1.561 -5.606 -4.666 1.00 0.00 C ATOM 665 O THR A 45 -1.187 -5.672 -3.490 1.00 0.00 O ATOM 666 CB THR A 45 0.271 -6.856 -5.956 1.00 0.00 C ATOM 667 OG1 THR A 45 1.274 -6.702 -6.951 1.00 0.00 O ATOM 668 CG2 THR A 45 -0.590 -8.063 -6.335 1.00 0.00 C ATOM 0 H THR A 45 0.576 -4.341 -4.538 1.00 0.00 H new ATOM 0 HA THR A 45 -1.094 -5.405 -6.735 1.00 0.00 H new ATOM 0 HB THR A 45 0.711 -7.045 -4.977 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.783 -7.535 -7.034 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.042 -8.947 -6.423 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.342 -8.230 -5.564 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.084 -7.873 -7.288 1.00 0.00 H new ATOM 676 N TYR A 46 -2.852 -5.513 -4.992 1.00 0.00 N ATOM 677 CA TYR A 46 -3.940 -5.548 -4.024 1.00 0.00 C ATOM 678 C TYR A 46 -4.621 -6.912 -4.026 1.00 0.00 C ATOM 679 O TYR A 46 -4.694 -7.603 -5.045 1.00 0.00 O ATOM 680 CB TYR A 46 -4.950 -4.411 -4.246 1.00 0.00 C ATOM 681 CG TYR A 46 -5.855 -4.566 -5.451 1.00 0.00 C ATOM 682 CD1 TYR A 46 -7.039 -5.322 -5.346 1.00 0.00 C ATOM 683 CD2 TYR A 46 -5.497 -3.981 -6.681 1.00 0.00 C ATOM 684 CE1 TYR A 46 -7.833 -5.551 -6.482 1.00 0.00 C ATOM 685 CE2 TYR A 46 -6.295 -4.191 -7.817 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.449 -4.999 -7.725 1.00 0.00 C ATOM 687 OH TYR A 46 -8.185 -5.238 -8.844 1.00 0.00 O ATOM 0 H TYR A 46 -3.172 -5.409 -5.955 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.505 -5.389 -3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -5.572 -4.323 -3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.400 -3.475 -4.345 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.337 -5.726 -4.390 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.609 -3.371 -6.750 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.732 -6.145 -6.406 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -6.027 -3.736 -8.759 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.777 -4.780 -9.608 1.00 0.00 H new ATOM 697 N ASP A 47 -5.132 -7.299 -2.863 1.00 0.00 N ATOM 698 CA ASP A 47 -5.845 -8.539 -2.605 1.00 0.00 C ATOM 699 C ASP A 47 -7.081 -8.110 -1.833 1.00 0.00 C ATOM 700 O ASP A 47 -7.048 -7.911 -0.616 1.00 0.00 O ATOM 701 CB ASP A 47 -4.974 -9.517 -1.828 1.00 0.00 C ATOM 702 CG ASP A 47 -5.680 -10.858 -1.650 1.00 0.00 C ATOM 703 OD1 ASP A 47 -6.406 -11.034 -0.643 1.00 0.00 O ATOM 704 OD2 ASP A 47 -5.458 -11.754 -2.495 1.00 0.00 O ATOM 0 H ASP A 47 -5.054 -6.719 -2.027 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.115 -9.073 -3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.031 -9.666 -2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.732 -9.097 -0.852 1.00 0.00 H new ATOM 709 N ASP A 48 -8.168 -7.871 -2.564 1.00 0.00 N ATOM 710 CA ASP A 48 -9.439 -7.423 -1.999 1.00 0.00 C ATOM 711 C ASP A 48 -10.040 -8.414 -0.992 1.00 0.00 C ATOM 712 O ASP A 48 -10.870 -8.011 -0.173 1.00 0.00 O ATOM 713 CB ASP A 48 -10.411 -7.009 -3.124 1.00 0.00 C ATOM 714 CG ASP A 48 -11.696 -7.839 -3.170 1.00 0.00 C ATOM 715 OD1 ASP A 48 -12.651 -7.512 -2.428 1.00 0.00 O ATOM 716 OD2 ASP A 48 -11.734 -8.816 -3.944 1.00 0.00 O ATOM 0 H ASP A 48 -8.191 -7.984 -3.577 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.242 -6.533 -1.401 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.673 -5.959 -2.996 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.900 -7.096 -4.083 1.00 0.00 H new ATOM 721 N ALA A 49 -9.637 -9.688 -1.009 1.00 0.00 N ATOM 722 CA ALA A 49 -10.141 -10.683 -0.073 1.00 0.00 C ATOM 723 C ALA A 49 -9.566 -10.392 1.314 1.00 0.00 C ATOM 724 O ALA A 49 -10.319 -10.223 2.276 1.00 0.00 O ATOM 725 CB ALA A 49 -9.783 -12.085 -0.549 1.00 0.00 C ATOM 0 H ALA A 49 -8.954 -10.053 -1.673 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.228 -10.630 -0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.166 -12.819 0.160 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.227 -12.261 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.699 -12.180 -0.620 1.00 0.00 H new ATOM 731 N THR A 50 -8.240 -10.331 1.441 1.00 0.00 N ATOM 732 CA THR A 50 -7.575 -10.039 2.712 1.00 0.00 C ATOM 733 C THR A 50 -7.607 -8.536 3.012 1.00 0.00 C ATOM 734 O THR A 50 -7.369 -8.132 4.151 1.00 0.00 O ATOM 735 CB THR A 50 -6.122 -10.539 2.693 1.00 0.00 C ATOM 736 OG1 THR A 50 -5.423 -10.023 1.574 1.00 0.00 O ATOM 737 CG2 THR A 50 -6.046 -12.065 2.698 1.00 0.00 C ATOM 0 H THR A 50 -7.596 -10.483 0.665 1.00 0.00 H new ATOM 0 HA THR A 50 -8.116 -10.563 3.500 1.00 0.00 H new ATOM 0 HB THR A 50 -5.648 -10.175 3.605 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.582 -10.597 0.796 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.002 -12.377 2.684 1.00 0.00 H new ATOM 0 HG22 THR A 50 -6.528 -12.450 3.596 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.554 -12.457 1.817 1.00 0.00 H new ATOM 745 N LYS A 51 -8.005 -7.711 2.039 1.00 0.00 N ATOM 746 CA LYS A 51 -8.079 -6.257 2.109 1.00 0.00 C ATOM 747 C LYS A 51 -6.672 -5.698 2.303 1.00 0.00 C ATOM 748 O LYS A 51 -6.454 -4.798 3.116 1.00 0.00 O ATOM 749 CB LYS A 51 -9.122 -5.756 3.130 1.00 0.00 C ATOM 750 CG LYS A 51 -10.518 -6.349 2.885 1.00 0.00 C ATOM 751 CD LYS A 51 -11.553 -5.778 3.857 1.00 0.00 C ATOM 752 CE LYS A 51 -12.928 -6.368 3.524 1.00 0.00 C ATOM 753 NZ LYS A 51 -13.964 -5.931 4.480 1.00 0.00 N ATOM 0 H LYS A 51 -8.301 -8.066 1.130 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.457 -5.866 1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.793 -6.014 4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.179 -4.669 3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.827 -6.141 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.477 -7.433 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.278 -6.019 4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.581 -4.691 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.216 -6.070 2.516 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.866 -7.456 3.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.878 -6.353 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.703 -6.238 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -14.042 -4.894 4.457 1.00 0.00 H new ATOM 767 N THR A 52 -5.698 -6.255 1.584 1.00 0.00 N ATOM 768 CA THR A 52 -4.304 -5.846 1.655 1.00 0.00 C ATOM 769 C THR A 52 -3.871 -5.229 0.330 1.00 0.00 C ATOM 770 O THR A 52 -4.450 -5.518 -0.720 1.00 0.00 O ATOM 771 CB THR A 52 -3.409 -7.042 2.041 1.00 0.00 C ATOM 772 OG1 THR A 52 -3.498 -8.092 1.104 1.00 0.00 O ATOM 773 CG2 THR A 52 -3.717 -7.631 3.416 1.00 0.00 C ATOM 0 H THR A 52 -5.863 -7.016 0.926 1.00 0.00 H new ATOM 0 HA THR A 52 -4.194 -5.089 2.431 1.00 0.00 H new ATOM 0 HB THR A 52 -2.404 -6.620 2.058 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.219 -8.703 1.365 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.045 -8.467 3.613 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.577 -6.866 4.179 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.749 -7.982 3.439 1.00 0.00 H new ATOM 781 N PHE A 53 -2.866 -4.360 0.381 1.00 0.00 N ATOM 782 CA PHE A 53 -2.286 -3.699 -0.769 1.00 0.00 C ATOM 783 C PHE A 53 -0.794 -3.730 -0.440 1.00 0.00 C ATOM 784 O PHE A 53 -0.290 -2.960 0.383 1.00 0.00 O ATOM 785 CB PHE A 53 -2.922 -2.313 -0.959 1.00 0.00 C ATOM 786 CG PHE A 53 -3.098 -1.841 -2.397 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.182 -2.190 -3.413 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.185 -0.999 -2.710 1.00 0.00 C ATOM 789 CE1 PHE A 53 -2.357 -1.696 -4.719 1.00 0.00 C ATOM 790 CE2 PHE A 53 -4.332 -0.475 -4.006 1.00 0.00 C ATOM 791 CZ PHE A 53 -3.416 -0.824 -5.012 1.00 0.00 C ATOM 0 H PHE A 53 -2.422 -4.091 1.259 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.463 -4.164 -1.739 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.900 -2.317 -0.478 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.311 -1.581 -0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.347 -2.836 -3.188 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.910 -0.755 -1.948 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.672 -1.990 -5.500 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.149 0.196 -4.228 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.527 -0.422 -6.008 1.00 0.00 H new ATOM 801 N THR A 54 -0.099 -4.666 -1.067 1.00 0.00 N ATOM 802 CA THR A 54 1.315 -4.949 -0.913 1.00 0.00 C ATOM 803 C THR A 54 2.154 -4.221 -1.961 1.00 0.00 C ATOM 804 O THR A 54 1.739 -4.120 -3.111 1.00 0.00 O ATOM 805 CB THR A 54 1.509 -6.474 -1.033 1.00 0.00 C ATOM 806 OG1 THR A 54 0.547 -7.182 -0.259 1.00 0.00 O ATOM 807 CG2 THR A 54 2.887 -6.918 -0.539 1.00 0.00 C ATOM 0 H THR A 54 -0.541 -5.289 -1.743 1.00 0.00 H new ATOM 0 HA THR A 54 1.651 -4.594 0.061 1.00 0.00 H new ATOM 0 HB THR A 54 1.398 -6.700 -2.093 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.694 -8.146 -0.356 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.979 -7.999 -0.642 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.661 -6.429 -1.131 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.004 -6.642 0.509 1.00 0.00 H new ATOM 815 N VAL A 55 3.285 -3.645 -1.558 1.00 0.00 N ATOM 816 CA VAL A 55 4.228 -2.959 -2.431 1.00 0.00 C ATOM 817 C VAL A 55 5.470 -3.842 -2.338 1.00 0.00 C ATOM 818 O VAL A 55 6.141 -3.788 -1.308 1.00 0.00 O ATOM 819 CB VAL A 55 4.473 -1.501 -1.983 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.343 -0.772 -3.019 1.00 0.00 C ATOM 821 CG2 VAL A 55 3.151 -0.744 -1.799 1.00 0.00 C ATOM 0 H VAL A 55 3.578 -3.645 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 55 3.877 -2.845 -3.457 1.00 0.00 H new ATOM 0 HB VAL A 55 4.989 -1.528 -1.023 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.511 0.255 -2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.301 -1.283 -3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.835 -0.770 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.358 0.279 -1.484 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.606 -0.729 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.549 -1.243 -1.040 1.00 0.00 H new ATOM 831 N THR A 56 5.723 -4.692 -3.338 1.00 0.00 N ATOM 832 CA THR A 56 6.862 -5.607 -3.365 1.00 0.00 C ATOM 833 C THR A 56 7.933 -5.077 -4.313 1.00 0.00 C ATOM 834 O THR A 56 7.710 -4.999 -5.527 1.00 0.00 O ATOM 835 CB THR A 56 6.406 -7.030 -3.712 1.00 0.00 C ATOM 836 OG1 THR A 56 5.428 -7.449 -2.774 1.00 0.00 O ATOM 837 CG2 THR A 56 7.564 -8.028 -3.689 1.00 0.00 C ATOM 0 H THR A 56 5.130 -4.763 -4.165 1.00 0.00 H new ATOM 0 HA THR A 56 7.310 -5.662 -2.373 1.00 0.00 H new ATOM 0 HB THR A 56 5.997 -7.007 -4.722 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.133 -8.357 -2.993 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.193 -9.022 -3.941 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.318 -7.727 -4.416 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.008 -8.048 -2.694 1.00 0.00 H new ATOM 845 N GLU A 57 9.082 -4.690 -3.761 1.00 0.00 N ATOM 846 CA GLU A 57 10.214 -4.147 -4.500 1.00 0.00 C ATOM 847 C GLU A 57 11.416 -5.069 -4.376 1.00 0.00 C ATOM 848 O GLU A 57 11.688 -5.565 -3.265 1.00 0.00 O ATOM 849 CB GLU A 57 10.539 -2.750 -3.957 1.00 0.00 C ATOM 850 CG GLU A 57 11.492 -2.007 -4.905 1.00 0.00 C ATOM 851 CD GLU A 57 11.966 -0.668 -4.339 1.00 0.00 C ATOM 852 OE1 GLU A 57 11.671 -0.319 -3.168 1.00 0.00 O ATOM 853 OE2 GLU A 57 12.837 -0.034 -4.969 1.00 0.00 O ATOM 0 H GLU A 57 9.253 -4.749 -2.757 1.00 0.00 H new ATOM 0 HA GLU A 57 9.961 -4.070 -5.557 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.619 -2.178 -3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.993 -2.835 -2.970 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.358 -2.637 -5.109 1.00 0.00 H new ATOM 0 HG3 GLU A 57 10.990 -1.836 -5.857 1.00 0.00 H new