USER MOD reduce.3.24.130724 H: found=0, std=0, add=705, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 703 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 87 THR OG1 : rot 110:sc= -1.27 USER MOD Set 1.2: A 88 HIS : no HD1:sc= 0.825 K(o=-0.44,f=-7.2!) USER MOD Set 2.1: A 53 THR OG1 : rot 76:sc= 1.25 USER MOD Set 2.2: A 80 THR OG1 : rot 180:sc= 1.08 USER MOD Set 2.3: A 81 SER OG : rot 180:sc= -0.12 USER MOD Set 3.1: A 56 GLN : amide:sc= -9.84! C(o=-22!,f=-18!) USER MOD Set 3.2: A 59 GLN : amide:sc= -11.9! C(o=-22!,f=-19!) USER MOD Set 4.1: A 4 THR OG1 : rot -61:sc= 0.923 USER MOD Set 4.2: A 13 THR OG1 : rot 180:sc= 0.799 USER MOD Single : A 0 MET CE :methyl -157:sc= -0.16 (180deg=-0.709) USER MOD Single : A 0 MET N :NH3+ -141:sc= 1.4 (180deg=0.0182) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -86:sc= 1.96 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot -66:sc= -5.16! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot -53:sc= 0.222 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -152:sc= 1.11 (180deg=0.498) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot -150:sc= 0.137 USER MOD Single : A 66 GLN : amide:sc= -0.544 K(o=-0.54,f=-4.6!) USER MOD Single : A 67 MET CE :methyl -136:sc= -0.329 (180deg=-1.85) USER MOD Single : A 69 ASN : amide:sc= -0.098 K(o=-0.098,f=-1.3!) USER MOD Single : A 74 THR OG1 : rot 104:sc= 1.29 USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 CYS SG : rot -40:sc= -5.9! USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.714 USER MOD Single : A 86 GLN : amide:sc= -0.698 X(o=-0.7,f=-0.99) USER MOD Single : A 89 GLN : amide:sc= -0.177 X(o=-0.18,f=0.24) USER MOD Single : A 94 TYR OH : rot -102:sc= 0.00387 USER MOD Single : A 96 ASN : amide:sc= 0 K(o=0,f=-3!) USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 GLN : amide:sc= -0.3 X(o=-0.3,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -14.698 4.079 7.925 1.00 0.00 N ATOM 2 CA MET A 0 -13.419 3.773 7.299 1.00 0.00 C ATOM 3 C MET A 0 -12.795 5.029 6.714 1.00 0.00 C ATOM 4 O MET A 0 -13.376 6.114 6.775 1.00 0.00 O ATOM 5 CB MET A 0 -13.572 2.706 6.217 1.00 0.00 C ATOM 6 CG MET A 0 -14.429 3.118 5.056 1.00 0.00 C ATOM 7 SD MET A 0 -16.199 3.059 5.404 1.00 0.00 S ATOM 8 CE MET A 0 -16.453 1.299 5.618 1.00 0.00 C ATOM 0 H1 MET A 0 -14.798 3.525 8.800 1.00 0.00 H new ATOM 0 H2 MET A 0 -14.740 5.093 8.151 1.00 0.00 H new ATOM 0 H3 MET A 0 -15.471 3.837 7.272 1.00 0.00 H new ATOM 0 HA MET A 0 -12.758 3.380 8.071 1.00 0.00 H new ATOM 0 HB2 MET A 0 -12.583 2.438 5.846 1.00 0.00 H new ATOM 0 HB3 MET A 0 -13.997 1.809 6.666 1.00 0.00 H new ATOM 0 HG2 MET A 0 -14.160 4.131 4.759 1.00 0.00 H new ATOM 0 HG3 MET A 0 -14.213 2.469 4.208 1.00 0.00 H new ATOM 0 HE1 MET A 0 -17.500 1.057 5.432 1.00 0.00 H new ATOM 0 HE2 MET A 0 -15.824 0.753 4.915 1.00 0.00 H new ATOM 0 HE3 MET A 0 -16.190 1.015 6.637 1.00 0.00 H new ATOM 18 N TYR A 1 -11.607 4.873 6.154 1.00 0.00 N ATOM 19 CA TYR A 1 -10.847 6.002 5.654 1.00 0.00 C ATOM 20 C TYR A 1 -10.797 5.991 4.135 1.00 0.00 C ATOM 21 O TYR A 1 -10.816 4.927 3.510 1.00 0.00 O ATOM 22 CB TYR A 1 -9.424 5.960 6.203 1.00 0.00 C ATOM 23 CG TYR A 1 -9.342 5.722 7.695 1.00 0.00 C ATOM 24 CD1 TYR A 1 -9.337 4.433 8.219 1.00 0.00 C ATOM 25 CD2 TYR A 1 -9.262 6.790 8.580 1.00 0.00 C ATOM 26 CE1 TYR A 1 -9.250 4.222 9.580 1.00 0.00 C ATOM 27 CE2 TYR A 1 -9.178 6.581 9.943 1.00 0.00 C ATOM 28 CZ TYR A 1 -9.170 5.296 10.435 1.00 0.00 C ATOM 29 OH TYR A 1 -9.088 5.082 11.790 1.00 0.00 O ATOM 0 H TYR A 1 -11.148 3.970 6.035 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.342 6.915 5.985 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.872 5.173 5.690 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.928 6.902 5.969 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -9.402 3.586 7.552 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.266 7.800 8.196 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -9.245 3.216 9.973 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.119 7.422 10.619 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.037 5.943 12.255 1.00 0.00 H new ATOM 39 N LYS A 2 -10.719 7.176 3.552 1.00 0.00 N ATOM 40 CA LYS A 2 -10.605 7.316 2.113 1.00 0.00 C ATOM 41 C LYS A 2 -9.153 7.424 1.709 1.00 0.00 C ATOM 42 O LYS A 2 -8.459 8.381 2.067 1.00 0.00 O ATOM 43 CB LYS A 2 -11.371 8.540 1.622 1.00 0.00 C ATOM 44 CG LYS A 2 -12.844 8.281 1.372 1.00 0.00 C ATOM 45 CD LYS A 2 -13.604 9.573 1.108 1.00 0.00 C ATOM 46 CE LYS A 2 -13.056 10.317 -0.100 1.00 0.00 C ATOM 47 NZ LYS A 2 -13.753 11.611 -0.322 1.00 0.00 N ATOM 0 H LYS A 2 -10.733 8.061 4.060 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.039 6.428 1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.272 9.338 2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.913 8.898 0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.957 7.611 0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.276 7.774 2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.658 9.348 0.948 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.545 10.215 1.987 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.990 10.499 0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.160 9.693 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.348 12.085 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.766 11.437 -0.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.633 12.218 0.514 1.00 0.00 H new ATOM 61 N VAL A 3 -8.695 6.430 0.984 1.00 0.00 N ATOM 62 CA VAL A 3 -7.336 6.400 0.512 1.00 0.00 C ATOM 63 C VAL A 3 -7.310 6.489 -1.009 1.00 0.00 C ATOM 64 O VAL A 3 -7.971 5.718 -1.708 1.00 0.00 O ATOM 65 CB VAL A 3 -6.589 5.144 1.039 1.00 0.00 C ATOM 66 CG1 VAL A 3 -7.527 4.263 1.850 1.00 0.00 C ATOM 67 CG2 VAL A 3 -5.933 4.338 -0.067 1.00 0.00 C ATOM 0 H VAL A 3 -9.254 5.623 0.707 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.805 7.267 0.905 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.788 5.507 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.985 3.389 2.210 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.912 4.827 2.700 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.358 3.941 1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.427 3.474 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.693 4.000 -0.771 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.206 4.961 -0.589 1.00 0.00 H new ATOM 77 N THR A 4 -6.591 7.472 -1.506 1.00 0.00 N ATOM 78 CA THR A 4 -6.446 7.677 -2.928 1.00 0.00 C ATOM 79 C THR A 4 -5.257 6.893 -3.434 1.00 0.00 C ATOM 80 O THR A 4 -4.115 7.275 -3.221 1.00 0.00 O ATOM 81 CB THR A 4 -6.249 9.167 -3.253 1.00 0.00 C ATOM 82 OG1 THR A 4 -7.351 9.926 -2.729 1.00 0.00 O ATOM 83 CG2 THR A 4 -6.139 9.396 -4.755 1.00 0.00 C ATOM 0 H THR A 4 -6.090 8.152 -0.933 1.00 0.00 H new ATOM 0 HA THR A 4 -7.356 7.332 -3.418 1.00 0.00 H new ATOM 0 HB THR A 4 -5.319 9.495 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.183 9.629 -3.153 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.000 10.459 -4.952 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.287 8.840 -5.146 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.051 9.053 -5.243 1.00 0.00 H new ATOM 91 N LEU A 5 -5.514 5.789 -4.090 1.00 0.00 N ATOM 92 CA LEU A 5 -4.439 4.970 -4.572 1.00 0.00 C ATOM 93 C LEU A 5 -3.963 5.458 -5.913 1.00 0.00 C ATOM 94 O LEU A 5 -4.752 5.696 -6.827 1.00 0.00 O ATOM 95 CB LEU A 5 -4.833 3.501 -4.629 1.00 0.00 C ATOM 96 CG LEU A 5 -4.752 2.792 -3.279 1.00 0.00 C ATOM 97 CD1 LEU A 5 -6.087 2.181 -2.920 1.00 0.00 C ATOM 98 CD2 LEU A 5 -3.667 1.728 -3.295 1.00 0.00 C ATOM 0 H LEU A 5 -6.450 5.442 -4.299 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.614 5.053 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.851 3.421 -5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.185 2.987 -5.339 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.495 3.531 -2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.010 1.680 -1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.842 2.965 -2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.373 1.457 -3.683 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.626 1.235 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.891 0.991 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.704 2.193 -3.506 1.00 0.00 H new ATOM 110 N LYS A 6 -2.664 5.606 -6.015 1.00 0.00 N ATOM 111 CA LYS A 6 -2.041 5.999 -7.233 1.00 0.00 C ATOM 112 C LYS A 6 -1.615 4.760 -7.992 1.00 0.00 C ATOM 113 O LYS A 6 -0.667 4.060 -7.616 1.00 0.00 O ATOM 114 CB LYS A 6 -0.825 6.845 -6.902 1.00 0.00 C ATOM 115 CG LYS A 6 -0.858 8.209 -7.515 1.00 0.00 C ATOM 116 CD LYS A 6 -1.796 9.130 -6.762 1.00 0.00 C ATOM 117 CE LYS A 6 -1.026 10.102 -5.894 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.400 11.193 -6.684 1.00 0.00 N ATOM 0 H LYS A 6 -2.014 5.453 -5.243 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.733 6.575 -7.847 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.746 6.944 -5.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.071 6.325 -7.241 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.146 8.633 -7.518 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.176 8.135 -8.555 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.415 9.681 -7.470 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.470 8.539 -6.142 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.698 10.534 -5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.252 9.563 -5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.115 11.832 -6.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.262 10.786 -7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.139 11.726 -7.186 1.00 0.00 H new ATOM 132 N THR A 7 -2.349 4.481 -9.044 1.00 0.00 N ATOM 133 CA THR A 7 -2.067 3.345 -9.883 1.00 0.00 C ATOM 134 C THR A 7 -1.418 3.830 -11.167 1.00 0.00 C ATOM 135 O THR A 7 -1.518 5.011 -11.507 1.00 0.00 O ATOM 136 CB THR A 7 -3.351 2.551 -10.235 1.00 0.00 C ATOM 137 OG1 THR A 7 -4.089 3.235 -11.250 1.00 0.00 O ATOM 138 CG2 THR A 7 -4.248 2.366 -9.019 1.00 0.00 C ATOM 0 H THR A 7 -3.154 5.033 -9.339 1.00 0.00 H new ATOM 0 HA THR A 7 -1.400 2.679 -9.335 1.00 0.00 H new ATOM 0 HB THR A 7 -3.038 1.570 -10.591 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.678 3.899 -10.835 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.138 1.805 -9.305 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.707 1.819 -8.247 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.543 3.342 -8.633 1.00 0.00 H new ATOM 146 N PRO A 8 -0.732 2.940 -11.884 1.00 0.00 N ATOM 147 CA PRO A 8 -0.158 3.258 -13.191 1.00 0.00 C ATOM 148 C PRO A 8 -1.229 3.690 -14.198 1.00 0.00 C ATOM 149 O PRO A 8 -0.926 4.319 -15.211 1.00 0.00 O ATOM 150 CB PRO A 8 0.507 1.951 -13.625 1.00 0.00 C ATOM 151 CG PRO A 8 0.678 1.155 -12.370 1.00 0.00 C ATOM 152 CD PRO A 8 -0.436 1.564 -11.460 1.00 0.00 C ATOM 0 HA PRO A 8 0.538 4.095 -13.141 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.111 1.417 -14.347 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.468 2.139 -14.104 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.637 0.086 -12.579 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.647 1.354 -11.912 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.304 0.914 -11.570 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.136 1.522 -10.413 1.00 0.00 H new ATOM 160 N SER A 9 -2.484 3.358 -13.901 1.00 0.00 N ATOM 161 CA SER A 9 -3.604 3.740 -14.742 1.00 0.00 C ATOM 162 C SER A 9 -4.177 5.091 -14.308 1.00 0.00 C ATOM 163 O SER A 9 -4.679 5.860 -15.127 1.00 0.00 O ATOM 164 CB SER A 9 -4.683 2.666 -14.650 1.00 0.00 C ATOM 165 OG SER A 9 -4.121 1.372 -14.782 1.00 0.00 O ATOM 0 H SER A 9 -2.746 2.820 -13.075 1.00 0.00 H new ATOM 0 HA SER A 9 -3.258 3.834 -15.771 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.201 2.746 -13.694 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.427 2.825 -15.430 1.00 0.00 H new ATOM 0 HG SER A 9 -4.831 0.699 -14.718 1.00 0.00 H new ATOM 171 N GLY A 10 -4.102 5.372 -13.013 1.00 0.00 N ATOM 172 CA GLY A 10 -4.605 6.626 -12.490 1.00 0.00 C ATOM 173 C GLY A 10 -5.030 6.521 -11.037 1.00 0.00 C ATOM 174 O GLY A 10 -5.316 5.429 -10.542 1.00 0.00 O ATOM 0 H GLY A 10 -3.699 4.749 -12.313 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.834 7.391 -12.585 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.454 6.952 -13.091 1.00 0.00 H new ATOM 178 N ASP A 11 -5.079 7.656 -10.357 1.00 0.00 N ATOM 179 CA ASP A 11 -5.443 7.697 -8.945 1.00 0.00 C ATOM 180 C ASP A 11 -6.935 7.472 -8.748 1.00 0.00 C ATOM 181 O ASP A 11 -7.766 7.953 -9.521 1.00 0.00 O ATOM 182 CB ASP A 11 -5.023 9.033 -8.324 1.00 0.00 C ATOM 183 CG ASP A 11 -5.686 10.227 -8.982 1.00 0.00 C ATOM 184 OD1 ASP A 11 -5.251 10.620 -10.084 1.00 0.00 O ATOM 185 OD2 ASP A 11 -6.638 10.784 -8.399 1.00 0.00 O ATOM 0 H ASP A 11 -4.870 8.569 -10.762 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.912 6.889 -8.442 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.269 9.027 -7.262 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.941 9.138 -8.400 1.00 0.00 H new ATOM 190 N LYS A 12 -7.259 6.714 -7.711 1.00 0.00 N ATOM 191 CA LYS A 12 -8.639 6.418 -7.363 1.00 0.00 C ATOM 192 C LYS A 12 -8.781 6.331 -5.854 1.00 0.00 C ATOM 193 O LYS A 12 -7.936 5.748 -5.179 1.00 0.00 O ATOM 194 CB LYS A 12 -9.058 5.091 -7.981 1.00 0.00 C ATOM 195 CG LYS A 12 -10.521 4.717 -7.749 1.00 0.00 C ATOM 196 CD LYS A 12 -11.455 5.531 -8.626 1.00 0.00 C ATOM 197 CE LYS A 12 -11.257 5.197 -10.094 1.00 0.00 C ATOM 198 NZ LYS A 12 -12.212 5.930 -10.964 1.00 0.00 N ATOM 0 H LYS A 12 -6.573 6.288 -7.088 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.277 7.215 -7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.872 5.130 -9.054 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.426 4.301 -7.576 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.662 3.656 -7.954 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.775 4.876 -6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.489 5.335 -8.342 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.276 6.594 -8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.237 5.443 -10.388 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.381 4.124 -10.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.043 5.674 -11.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.186 5.676 -10.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.076 6.954 -10.843 1.00 0.00 H new ATOM 212 N THR A 13 -9.845 6.896 -5.333 1.00 0.00 N ATOM 213 CA THR A 13 -10.089 6.865 -3.906 1.00 0.00 C ATOM 214 C THR A 13 -10.954 5.687 -3.524 1.00 0.00 C ATOM 215 O THR A 13 -12.053 5.493 -4.044 1.00 0.00 O ATOM 216 CB THR A 13 -10.747 8.162 -3.437 1.00 0.00 C ATOM 217 OG1 THR A 13 -9.912 9.279 -3.777 1.00 0.00 O ATOM 218 CG2 THR A 13 -10.985 8.133 -1.936 1.00 0.00 C ATOM 0 H THR A 13 -10.558 7.384 -5.875 1.00 0.00 H new ATOM 0 HA THR A 13 -9.122 6.760 -3.413 1.00 0.00 H new ATOM 0 HB THR A 13 -11.710 8.263 -3.937 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.338 10.109 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.454 9.066 -1.624 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.639 7.297 -1.687 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.033 8.015 -1.419 1.00 0.00 H new ATOM 226 N ILE A 14 -10.426 4.901 -2.616 1.00 0.00 N ATOM 227 CA ILE A 14 -11.117 3.764 -2.080 1.00 0.00 C ATOM 228 C ILE A 14 -11.584 4.077 -0.663 1.00 0.00 C ATOM 229 O ILE A 14 -11.194 5.094 -0.086 1.00 0.00 O ATOM 230 CB ILE A 14 -10.184 2.545 -2.026 1.00 0.00 C ATOM 231 CG1 ILE A 14 -9.062 2.784 -1.037 1.00 0.00 C ATOM 232 CG2 ILE A 14 -9.587 2.247 -3.378 1.00 0.00 C ATOM 233 CD1 ILE A 14 -8.472 1.510 -0.482 1.00 0.00 C ATOM 0 H ILE A 14 -9.493 5.039 -2.227 1.00 0.00 H new ATOM 0 HA ILE A 14 -11.969 3.542 -2.723 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.784 1.691 -1.710 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.274 3.359 -1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.437 3.391 -0.213 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -8.932 1.379 -3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.385 2.039 -4.090 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.011 3.107 -3.719 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.674 1.754 0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.248 0.944 0.034 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.067 0.911 -1.298 1.00 0.00 H new ATOM 245 N GLU A 15 -12.398 3.204 -0.104 1.00 0.00 N ATOM 246 CA GLU A 15 -12.825 3.342 1.277 1.00 0.00 C ATOM 247 C GLU A 15 -12.465 2.077 2.041 1.00 0.00 C ATOM 248 O GLU A 15 -13.170 1.071 1.960 1.00 0.00 O ATOM 249 CB GLU A 15 -14.331 3.610 1.351 1.00 0.00 C ATOM 250 CG GLU A 15 -14.742 4.935 0.724 1.00 0.00 C ATOM 251 CD GLU A 15 -16.238 5.162 0.759 1.00 0.00 C ATOM 252 OE1 GLU A 15 -16.750 5.646 1.792 1.00 0.00 O ATOM 253 OE2 GLU A 15 -16.913 4.871 -0.249 1.00 0.00 O ATOM 0 H GLU A 15 -12.779 2.389 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.313 4.192 1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.861 2.800 0.851 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.643 3.598 2.395 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.243 5.750 1.248 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.399 4.964 -0.310 1.00 0.00 H new ATOM 260 N CYS A 16 -11.370 2.132 2.788 1.00 0.00 N ATOM 261 CA CYS A 16 -10.835 0.949 3.421 1.00 0.00 C ATOM 262 C CYS A 16 -10.998 1.041 4.923 1.00 0.00 C ATOM 263 O CYS A 16 -10.543 1.999 5.551 1.00 0.00 O ATOM 264 CB CYS A 16 -9.364 0.769 3.066 1.00 0.00 C ATOM 265 SG CYS A 16 -8.889 -0.961 2.924 1.00 0.00 S ATOM 0 H CYS A 16 -10.840 2.985 2.966 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.388 0.084 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.157 1.277 2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.750 1.249 3.828 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.976 -1.532 4.089 1.00 0.00 H new ATOM 271 N PRO A 17 -11.696 0.063 5.508 1.00 0.00 N ATOM 272 CA PRO A 17 -11.924 0.006 6.952 1.00 0.00 C ATOM 273 C PRO A 17 -10.638 -0.100 7.758 1.00 0.00 C ATOM 274 O PRO A 17 -9.595 -0.511 7.248 1.00 0.00 O ATOM 275 CB PRO A 17 -12.751 -1.266 7.138 1.00 0.00 C ATOM 276 CG PRO A 17 -13.361 -1.527 5.809 1.00 0.00 C ATOM 277 CD PRO A 17 -12.360 -1.046 4.802 1.00 0.00 C ATOM 0 HA PRO A 17 -12.409 0.916 7.306 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.126 -2.100 7.456 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.515 -1.131 7.903 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.571 -2.588 5.676 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.308 -0.999 5.702 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.655 -1.830 4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -12.840 -0.711 3.883 1.00 0.00 H new ATOM 285 N ALA A 18 -10.748 0.226 9.038 1.00 0.00 N ATOM 286 CA ALA A 18 -9.605 0.262 9.940 1.00 0.00 C ATOM 287 C ALA A 18 -9.180 -1.137 10.378 1.00 0.00 C ATOM 288 O ALA A 18 -8.326 -1.283 11.252 1.00 0.00 O ATOM 289 CB ALA A 18 -9.936 1.111 11.157 1.00 0.00 C ATOM 0 H ALA A 18 -11.633 0.473 9.481 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.768 0.704 9.399 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.078 1.135 11.828 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.176 2.126 10.839 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.792 0.682 11.678 1.00 0.00 H new ATOM 295 N ASP A 19 -9.806 -2.157 9.805 1.00 0.00 N ATOM 296 CA ASP A 19 -9.435 -3.540 10.089 1.00 0.00 C ATOM 297 C ASP A 19 -9.326 -4.361 8.805 1.00 0.00 C ATOM 298 O ASP A 19 -9.044 -5.560 8.845 1.00 0.00 O ATOM 299 CB ASP A 19 -10.448 -4.188 11.033 1.00 0.00 C ATOM 300 CG ASP A 19 -11.781 -4.474 10.365 1.00 0.00 C ATOM 301 OD1 ASP A 19 -12.348 -3.563 9.722 1.00 0.00 O ATOM 302 OD2 ASP A 19 -12.272 -5.619 10.479 1.00 0.00 O ATOM 0 H ASP A 19 -10.573 -2.054 9.141 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.458 -3.524 10.572 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.033 -5.120 11.418 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.610 -3.533 11.889 1.00 0.00 H new ATOM 307 N THR A 20 -9.545 -3.718 7.671 1.00 0.00 N ATOM 308 CA THR A 20 -9.518 -4.400 6.390 1.00 0.00 C ATOM 309 C THR A 20 -8.429 -3.817 5.501 1.00 0.00 C ATOM 310 O THR A 20 -8.397 -2.614 5.271 1.00 0.00 O ATOM 311 CB THR A 20 -10.888 -4.298 5.691 1.00 0.00 C ATOM 312 OG1 THR A 20 -11.839 -5.138 6.357 1.00 0.00 O ATOM 313 CG2 THR A 20 -10.797 -4.688 4.226 1.00 0.00 C ATOM 0 H THR A 20 -9.744 -2.719 7.612 1.00 0.00 H new ATOM 0 HA THR A 20 -9.298 -5.453 6.568 1.00 0.00 H new ATOM 0 HB THR A 20 -11.214 -3.259 5.744 1.00 0.00 H new ATOM 0 HG1 THR A 20 -12.708 -5.067 5.909 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.781 -4.604 3.765 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.100 -4.024 3.715 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.445 -5.716 4.144 1.00 0.00 H new ATOM 321 N TYR A 21 -7.559 -4.686 4.989 1.00 0.00 N ATOM 322 CA TYR A 21 -6.371 -4.257 4.256 1.00 0.00 C ATOM 323 C TYR A 21 -6.754 -3.586 2.943 1.00 0.00 C ATOM 324 O TYR A 21 -7.708 -4.011 2.286 1.00 0.00 O ATOM 325 CB TYR A 21 -5.455 -5.449 3.990 1.00 0.00 C ATOM 326 CG TYR A 21 -5.256 -6.351 5.189 1.00 0.00 C ATOM 327 CD1 TYR A 21 -4.356 -6.019 6.193 1.00 0.00 C ATOM 328 CD2 TYR A 21 -5.966 -7.536 5.313 1.00 0.00 C ATOM 329 CE1 TYR A 21 -4.172 -6.843 7.287 1.00 0.00 C ATOM 330 CE2 TYR A 21 -5.789 -8.365 6.403 1.00 0.00 C ATOM 331 CZ TYR A 21 -4.891 -8.015 7.387 1.00 0.00 C ATOM 332 OH TYR A 21 -4.712 -8.836 8.478 1.00 0.00 O ATOM 0 H TYR A 21 -7.657 -5.698 5.070 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.838 -3.530 4.869 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.869 -6.037 3.171 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.484 -5.081 3.659 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.791 -5.102 6.118 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.670 -7.815 4.543 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.469 -6.570 8.060 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.352 -9.283 6.484 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.294 -9.620 8.396 1.00 0.00 H new ATOM 342 N ILE A 22 -6.004 -2.538 2.583 1.00 0.00 N ATOM 343 CA ILE A 22 -6.330 -1.658 1.450 1.00 0.00 C ATOM 344 C ILE A 22 -6.802 -2.432 0.222 1.00 0.00 C ATOM 345 O ILE A 22 -7.765 -2.026 -0.413 1.00 0.00 O ATOM 346 CB ILE A 22 -5.121 -0.760 1.084 1.00 0.00 C ATOM 347 CG1 ILE A 22 -4.962 0.338 2.139 1.00 0.00 C ATOM 348 CG2 ILE A 22 -5.293 -0.148 -0.300 1.00 0.00 C ATOM 349 CD1 ILE A 22 -3.523 0.678 2.496 1.00 0.00 C ATOM 0 H ILE A 22 -5.148 -2.273 3.071 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.159 -1.029 1.774 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.221 -1.375 1.065 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.455 1.241 1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.483 0.029 3.045 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.431 0.477 -0.531 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.374 -0.943 -1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.197 0.460 -0.319 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.511 1.465 3.250 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.026 -0.209 2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.998 1.022 1.605 1.00 0.00 H new ATOM 361 N LEU A 23 -6.164 -3.567 -0.065 1.00 0.00 N ATOM 362 CA LEU A 23 -6.429 -4.326 -1.294 1.00 0.00 C ATOM 363 C LEU A 23 -7.912 -4.638 -1.529 1.00 0.00 C ATOM 364 O LEU A 23 -8.335 -4.750 -2.676 1.00 0.00 O ATOM 365 CB LEU A 23 -5.607 -5.624 -1.349 1.00 0.00 C ATOM 366 CG LEU A 23 -5.407 -6.388 -0.026 1.00 0.00 C ATOM 367 CD1 LEU A 23 -6.723 -6.869 0.564 1.00 0.00 C ATOM 368 CD2 LEU A 23 -4.484 -7.570 -0.252 1.00 0.00 C ATOM 0 H LEU A 23 -5.456 -3.985 0.539 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.115 -3.664 -2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.087 -6.298 -2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.623 -5.384 -1.752 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.961 -5.696 0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.531 -7.402 1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.368 -6.013 0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.215 -7.538 -0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.345 -8.108 0.686 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.924 -8.239 -0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.519 -7.214 -0.613 1.00 0.00 H new ATOM 380 N ASP A 24 -8.699 -4.767 -0.467 1.00 0.00 N ATOM 381 CA ASP A 24 -10.117 -5.118 -0.602 1.00 0.00 C ATOM 382 C ASP A 24 -10.886 -3.956 -1.206 1.00 0.00 C ATOM 383 O ASP A 24 -11.617 -4.102 -2.185 1.00 0.00 O ATOM 384 CB ASP A 24 -10.698 -5.469 0.766 1.00 0.00 C ATOM 385 CG ASP A 24 -12.093 -6.068 0.698 1.00 0.00 C ATOM 386 OD1 ASP A 24 -13.016 -5.405 0.187 1.00 0.00 O ATOM 387 OD2 ASP A 24 -12.275 -7.204 1.185 1.00 0.00 O ATOM 0 H ASP A 24 -8.386 -4.636 0.495 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.206 -5.982 -1.260 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.033 -6.174 1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.727 -4.569 1.381 1.00 0.00 H new ATOM 392 N ALA A 25 -10.699 -2.796 -0.615 1.00 0.00 N ATOM 393 CA ALA A 25 -11.306 -1.574 -1.101 1.00 0.00 C ATOM 394 C ALA A 25 -10.617 -1.129 -2.385 1.00 0.00 C ATOM 395 O ALA A 25 -11.221 -0.497 -3.250 1.00 0.00 O ATOM 396 CB ALA A 25 -11.219 -0.512 -0.027 1.00 0.00 C ATOM 0 H ALA A 25 -10.122 -2.672 0.217 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.358 -1.744 -1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.675 0.410 -0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.746 -0.852 0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.173 -0.327 0.218 1.00 0.00 H new ATOM 402 N ALA A 26 -9.343 -1.471 -2.490 1.00 0.00 N ATOM 403 CA ALA A 26 -8.538 -1.160 -3.658 1.00 0.00 C ATOM 404 C ALA A 26 -9.149 -1.770 -4.919 1.00 0.00 C ATOM 405 O ALA A 26 -9.381 -1.075 -5.909 1.00 0.00 O ATOM 406 CB ALA A 26 -7.125 -1.671 -3.462 1.00 0.00 C ATOM 0 H ALA A 26 -8.836 -1.975 -1.762 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.513 -0.077 -3.782 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.527 -1.434 -4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.685 -1.196 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.146 -2.751 -3.317 1.00 0.00 H new ATOM 412 N GLU A 27 -9.425 -3.073 -4.874 1.00 0.00 N ATOM 413 CA GLU A 27 -10.026 -3.760 -6.002 1.00 0.00 C ATOM 414 C GLU A 27 -11.455 -3.274 -6.212 1.00 0.00 C ATOM 415 O GLU A 27 -11.942 -3.211 -7.339 1.00 0.00 O ATOM 416 CB GLU A 27 -10.001 -5.272 -5.789 1.00 0.00 C ATOM 417 CG GLU A 27 -10.501 -5.719 -4.426 1.00 0.00 C ATOM 418 CD GLU A 27 -11.050 -7.132 -4.430 1.00 0.00 C ATOM 419 OE1 GLU A 27 -12.108 -7.354 -5.052 1.00 0.00 O ATOM 420 OE2 GLU A 27 -10.444 -8.020 -3.793 1.00 0.00 O ATOM 0 H GLU A 27 -9.240 -3.668 -4.067 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.444 -3.533 -6.895 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.609 -5.746 -6.560 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.980 -5.629 -5.924 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.685 -5.654 -3.707 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.279 -5.034 -4.088 1.00 0.00 H new ATOM 427 N GLU A 28 -12.105 -2.914 -5.110 1.00 0.00 N ATOM 428 CA GLU A 28 -13.453 -2.360 -5.129 1.00 0.00 C ATOM 429 C GLU A 28 -13.494 -1.108 -5.990 1.00 0.00 C ATOM 430 O GLU A 28 -14.393 -0.917 -6.810 1.00 0.00 O ATOM 431 CB GLU A 28 -13.852 -1.995 -3.706 1.00 0.00 C ATOM 432 CG GLU A 28 -15.341 -2.065 -3.428 1.00 0.00 C ATOM 433 CD GLU A 28 -15.662 -1.768 -1.979 1.00 0.00 C ATOM 434 OE1 GLU A 28 -15.625 -0.583 -1.588 1.00 0.00 O ATOM 435 OE2 GLU A 28 -15.950 -2.717 -1.224 1.00 0.00 O ATOM 0 H GLU A 28 -11.709 -2.999 -4.174 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.140 -3.099 -5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -13.336 -2.662 -3.016 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -13.504 -0.984 -3.493 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -15.863 -1.354 -4.068 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.712 -3.057 -3.685 1.00 0.00 H new ATOM 442 N ALA A 29 -12.499 -0.267 -5.777 1.00 0.00 N ATOM 443 CA ALA A 29 -12.364 0.990 -6.514 1.00 0.00 C ATOM 444 C ALA A 29 -12.101 0.765 -7.999 1.00 0.00 C ATOM 445 O ALA A 29 -12.450 1.604 -8.831 1.00 0.00 O ATOM 446 CB ALA A 29 -11.246 1.805 -5.919 1.00 0.00 C ATOM 0 H ALA A 29 -11.761 -0.429 -5.092 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.310 1.525 -6.428 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.146 2.741 -6.468 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.469 2.020 -4.874 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.313 1.245 -5.984 1.00 0.00 H new ATOM 452 N GLY A 30 -11.485 -0.360 -8.330 1.00 0.00 N ATOM 453 CA GLY A 30 -11.266 -0.691 -9.724 1.00 0.00 C ATOM 454 C GLY A 30 -9.806 -0.657 -10.113 1.00 0.00 C ATOM 455 O GLY A 30 -9.477 -0.456 -11.283 1.00 0.00 O ATOM 0 H GLY A 30 -11.134 -1.047 -7.663 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.667 -1.685 -9.924 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.820 0.008 -10.350 1.00 0.00 H new ATOM 459 N LEU A 31 -8.926 -0.833 -9.141 1.00 0.00 N ATOM 460 CA LEU A 31 -7.495 -0.838 -9.411 1.00 0.00 C ATOM 461 C LEU A 31 -7.036 -2.223 -9.841 1.00 0.00 C ATOM 462 O LEU A 31 -7.569 -3.235 -9.381 1.00 0.00 O ATOM 463 CB LEU A 31 -6.716 -0.437 -8.165 1.00 0.00 C ATOM 464 CG LEU A 31 -7.374 0.616 -7.283 1.00 0.00 C ATOM 465 CD1 LEU A 31 -6.468 0.938 -6.122 1.00 0.00 C ATOM 466 CD2 LEU A 31 -7.710 1.878 -8.058 1.00 0.00 C ATOM 0 H LEU A 31 -9.174 -0.974 -8.162 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.307 -0.123 -10.212 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.543 -1.330 -7.565 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.739 -0.066 -8.474 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.314 0.207 -6.913 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.939 1.692 -5.491 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.290 0.035 -5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.519 1.320 -6.497 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.177 2.602 -7.390 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.797 2.304 -8.473 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.398 1.635 -8.868 1.00 0.00 H new ATOM 478 N ASP A 32 -6.034 -2.265 -10.703 1.00 0.00 N ATOM 479 CA ASP A 32 -5.414 -3.523 -11.100 1.00 0.00 C ATOM 480 C ASP A 32 -4.276 -3.842 -10.137 1.00 0.00 C ATOM 481 O ASP A 32 -3.150 -4.148 -10.531 1.00 0.00 O ATOM 482 CB ASP A 32 -4.918 -3.437 -12.549 1.00 0.00 C ATOM 483 CG ASP A 32 -4.333 -4.738 -13.065 1.00 0.00 C ATOM 484 OD1 ASP A 32 -5.028 -5.774 -13.011 1.00 0.00 O ATOM 485 OD2 ASP A 32 -3.183 -4.721 -13.555 1.00 0.00 O ATOM 0 H ASP A 32 -5.629 -1.439 -11.144 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.146 -4.329 -11.054 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.747 -3.140 -13.192 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.163 -2.654 -12.621 1.00 0.00 H new ATOM 490 N LEU A 33 -4.587 -3.725 -8.856 1.00 0.00 N ATOM 491 CA LEU A 33 -3.631 -3.974 -7.800 1.00 0.00 C ATOM 492 C LEU A 33 -3.456 -5.474 -7.601 1.00 0.00 C ATOM 493 O LEU A 33 -4.433 -6.202 -7.431 1.00 0.00 O ATOM 494 CB LEU A 33 -4.121 -3.310 -6.512 1.00 0.00 C ATOM 495 CG LEU A 33 -3.037 -2.915 -5.504 1.00 0.00 C ATOM 496 CD1 LEU A 33 -3.617 -1.949 -4.492 1.00 0.00 C ATOM 497 CD2 LEU A 33 -2.466 -4.136 -4.796 1.00 0.00 C ATOM 0 H LEU A 33 -5.512 -3.454 -8.523 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.663 -3.551 -8.071 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.683 -2.415 -6.779 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.817 -3.989 -6.019 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.222 -2.434 -6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.846 -1.668 -3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.978 -1.058 -5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.445 -2.426 -3.967 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.700 -3.821 -4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.263 -4.653 -4.262 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.026 -4.810 -5.531 1.00 0.00 H new ATOM 509 N PRO A 34 -2.208 -5.951 -7.646 1.00 0.00 N ATOM 510 CA PRO A 34 -1.896 -7.367 -7.444 1.00 0.00 C ATOM 511 C PRO A 34 -2.118 -7.817 -6.003 1.00 0.00 C ATOM 512 O PRO A 34 -1.449 -7.345 -5.086 1.00 0.00 O ATOM 513 CB PRO A 34 -0.407 -7.447 -7.798 1.00 0.00 C ATOM 514 CG PRO A 34 0.109 -6.081 -7.518 1.00 0.00 C ATOM 515 CD PRO A 34 -0.997 -5.152 -7.910 1.00 0.00 C ATOM 0 HA PRO A 34 -2.536 -8.014 -8.044 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.106 -8.197 -7.196 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.260 -7.722 -8.843 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.365 -5.966 -6.465 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.014 -5.878 -8.090 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.982 -4.235 -7.321 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.927 -4.859 -8.958 1.00 0.00 H new ATOM 523 N TYR A 35 -3.054 -8.728 -5.804 1.00 0.00 N ATOM 524 CA TYR A 35 -3.259 -9.336 -4.498 1.00 0.00 C ATOM 525 C TYR A 35 -3.302 -10.850 -4.640 1.00 0.00 C ATOM 526 O TYR A 35 -3.780 -11.370 -5.650 1.00 0.00 O ATOM 527 CB TYR A 35 -4.539 -8.808 -3.826 1.00 0.00 C ATOM 528 CG TYR A 35 -5.790 -8.903 -4.676 1.00 0.00 C ATOM 529 CD1 TYR A 35 -6.533 -10.076 -4.732 1.00 0.00 C ATOM 530 CD2 TYR A 35 -6.232 -7.812 -5.412 1.00 0.00 C ATOM 531 CE1 TYR A 35 -7.677 -10.158 -5.501 1.00 0.00 C ATOM 532 CE2 TYR A 35 -7.375 -7.887 -6.183 1.00 0.00 C ATOM 533 CZ TYR A 35 -8.094 -9.061 -6.225 1.00 0.00 C ATOM 534 OH TYR A 35 -9.234 -9.139 -6.990 1.00 0.00 O ATOM 0 H TYR A 35 -3.686 -9.065 -6.530 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.423 -9.064 -3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.702 -9.362 -2.902 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.383 -7.765 -3.549 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -6.211 -10.937 -4.165 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.672 -6.889 -5.381 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -8.243 -11.077 -5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.704 -7.029 -6.751 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.389 -8.280 -7.435 1.00 0.00 H new ATOM 544 N SER A 36 -2.765 -11.558 -3.658 1.00 0.00 N ATOM 545 CA SER A 36 -2.733 -13.014 -3.707 1.00 0.00 C ATOM 546 C SER A 36 -2.948 -13.622 -2.324 1.00 0.00 C ATOM 547 O SER A 36 -3.996 -14.206 -2.056 1.00 0.00 O ATOM 548 CB SER A 36 -1.406 -13.503 -4.295 1.00 0.00 C ATOM 549 OG SER A 36 -1.206 -12.990 -5.601 1.00 0.00 O ATOM 0 H SER A 36 -2.347 -11.152 -2.821 1.00 0.00 H new ATOM 0 HA SER A 36 -3.549 -13.340 -4.352 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.583 -13.194 -3.650 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.397 -14.593 -4.324 1.00 0.00 H new ATOM 0 HG SER A 36 -0.351 -13.316 -5.953 1.00 0.00 H new ATOM 555 N CYS A 37 -1.965 -13.469 -1.446 1.00 0.00 N ATOM 556 CA CYS A 37 -2.007 -14.114 -0.143 1.00 0.00 C ATOM 557 C CYS A 37 -2.930 -13.374 0.814 1.00 0.00 C ATOM 558 O CYS A 37 -3.656 -13.992 1.594 1.00 0.00 O ATOM 559 CB CYS A 37 -0.602 -14.187 0.451 1.00 0.00 C ATOM 560 SG CYS A 37 0.163 -12.566 0.710 1.00 0.00 S ATOM 0 H CYS A 37 -1.132 -12.905 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.398 -15.122 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.647 -14.714 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.032 -14.777 -0.210 1.00 0.00 H new ATOM 565 N ARG A 38 -2.871 -12.039 0.754 1.00 0.00 N ATOM 566 CA ARG A 38 -3.661 -11.173 1.626 1.00 0.00 C ATOM 567 C ARG A 38 -3.196 -11.338 3.076 1.00 0.00 C ATOM 568 O ARG A 38 -3.902 -10.993 4.021 1.00 0.00 O ATOM 569 CB ARG A 38 -5.158 -11.485 1.470 1.00 0.00 C ATOM 570 CG ARG A 38 -6.088 -10.473 2.122 1.00 0.00 C ATOM 571 CD ARG A 38 -7.539 -10.765 1.777 1.00 0.00 C ATOM 572 NE ARG A 38 -8.459 -9.820 2.409 1.00 0.00 N ATOM 573 CZ ARG A 38 -9.445 -9.192 1.766 1.00 0.00 C ATOM 574 NH1 ARG A 38 -9.620 -9.366 0.460 1.00 0.00 N ATOM 575 NH2 ARG A 38 -10.253 -8.376 2.429 1.00 0.00 N ATOM 0 H ARG A 38 -2.274 -11.533 0.100 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.512 -10.132 1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.394 -11.544 0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.357 -12.468 1.896 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.956 -10.497 3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.827 -9.468 1.791 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.668 -10.727 0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -7.789 -11.778 2.092 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.339 -9.629 3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.997 -9.984 -0.060 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.377 -8.881 -0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -10.120 -8.229 3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.007 -7.895 1.938 1.00 0.00 H new ATOM 589 N ALA A 39 -1.985 -11.867 3.231 1.00 0.00 N ATOM 590 CA ALA A 39 -1.412 -12.106 4.549 1.00 0.00 C ATOM 591 C ALA A 39 0.044 -11.656 4.611 1.00 0.00 C ATOM 592 O ALA A 39 0.667 -11.676 5.674 1.00 0.00 O ATOM 593 CB ALA A 39 -1.526 -13.577 4.913 1.00 0.00 C ATOM 0 H ALA A 39 -1.381 -12.139 2.455 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.975 -11.517 5.272 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.094 -13.742 5.900 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.576 -13.869 4.923 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.990 -14.176 4.177 1.00 0.00 H new ATOM 599 N GLY A 40 0.587 -11.257 3.468 1.00 0.00 N ATOM 600 CA GLY A 40 1.937 -10.732 3.438 1.00 0.00 C ATOM 601 C GLY A 40 2.985 -11.804 3.220 1.00 0.00 C ATOM 602 O GLY A 40 4.013 -11.818 3.897 1.00 0.00 O ATOM 0 H GLY A 40 0.117 -11.288 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.014 -9.989 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.142 -10.217 4.377 1.00 0.00 H new ATOM 606 N ALA A 41 2.733 -12.702 2.276 1.00 0.00 N ATOM 607 CA ALA A 41 3.680 -13.770 1.970 1.00 0.00 C ATOM 608 C ALA A 41 4.726 -13.288 0.972 1.00 0.00 C ATOM 609 O ALA A 41 5.718 -13.970 0.703 1.00 0.00 O ATOM 610 CB ALA A 41 2.947 -14.988 1.427 1.00 0.00 C ATOM 0 H ALA A 41 1.884 -12.714 1.710 1.00 0.00 H new ATOM 0 HA ALA A 41 4.190 -14.054 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.666 -15.776 1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.236 -15.346 2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.413 -14.715 0.517 1.00 0.00 H new ATOM 616 N CYS A 42 4.494 -12.106 0.429 1.00 0.00 N ATOM 617 CA CYS A 42 5.420 -11.477 -0.493 1.00 0.00 C ATOM 618 C CYS A 42 5.406 -9.969 -0.269 1.00 0.00 C ATOM 619 O CYS A 42 4.812 -9.492 0.700 1.00 0.00 O ATOM 620 CB CYS A 42 5.031 -11.814 -1.932 1.00 0.00 C ATOM 621 SG CYS A 42 3.316 -11.414 -2.346 1.00 0.00 S ATOM 0 H CYS A 42 3.656 -11.555 0.616 1.00 0.00 H new ATOM 0 HA CYS A 42 6.428 -11.851 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.692 -11.276 -2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.196 -12.878 -2.102 1.00 0.00 H new ATOM 626 N SER A 43 6.067 -9.219 -1.139 1.00 0.00 N ATOM 627 CA SER A 43 6.071 -7.772 -1.020 1.00 0.00 C ATOM 628 C SER A 43 6.139 -7.116 -2.398 1.00 0.00 C ATOM 629 O SER A 43 6.507 -5.946 -2.529 1.00 0.00 O ATOM 630 CB SER A 43 7.240 -7.316 -0.143 1.00 0.00 C ATOM 631 OG SER A 43 7.138 -5.940 0.175 1.00 0.00 O ATOM 0 H SER A 43 6.602 -9.585 -1.927 1.00 0.00 H new ATOM 0 HA SER A 43 5.141 -7.461 -0.545 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.259 -7.903 0.775 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.181 -7.503 -0.661 1.00 0.00 H new ATOM 0 HG SER A 43 7.030 -5.421 -0.649 1.00 0.00 H new ATOM 637 N SER A 44 5.762 -7.870 -3.423 1.00 0.00 N ATOM 638 CA SER A 44 5.712 -7.350 -4.784 1.00 0.00 C ATOM 639 C SER A 44 4.467 -6.487 -4.951 1.00 0.00 C ATOM 640 O SER A 44 4.347 -5.684 -5.878 1.00 0.00 O ATOM 641 CB SER A 44 5.690 -8.513 -5.772 1.00 0.00 C ATOM 642 OG SER A 44 6.702 -9.458 -5.461 1.00 0.00 O ATOM 0 H SER A 44 5.485 -8.848 -3.337 1.00 0.00 H new ATOM 0 HA SER A 44 6.593 -6.739 -4.979 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.714 -8.998 -5.748 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.835 -8.138 -6.785 1.00 0.00 H new ATOM 0 HG SER A 44 6.670 -10.196 -6.105 1.00 0.00 H new ATOM 648 N CYS A 45 3.551 -6.669 -4.025 1.00 0.00 N ATOM 649 CA CYS A 45 2.300 -5.944 -3.994 1.00 0.00 C ATOM 650 C CYS A 45 2.364 -4.804 -2.988 1.00 0.00 C ATOM 651 O CYS A 45 1.334 -4.273 -2.564 1.00 0.00 O ATOM 652 CB CYS A 45 1.218 -6.937 -3.601 1.00 0.00 C ATOM 653 SG CYS A 45 1.920 -8.517 -3.061 1.00 0.00 S ATOM 0 H CYS A 45 3.656 -7.336 -3.260 1.00 0.00 H new ATOM 0 HA CYS A 45 2.088 -5.504 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.612 -6.516 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.554 -7.105 -4.449 1.00 0.00 H new ATOM 658 N ALA A 46 3.575 -4.427 -2.597 1.00 0.00 N ATOM 659 CA ALA A 46 3.739 -3.424 -1.565 1.00 0.00 C ATOM 660 C ALA A 46 3.517 -2.022 -2.114 1.00 0.00 C ATOM 661 O ALA A 46 4.325 -1.513 -2.897 1.00 0.00 O ATOM 662 CB ALA A 46 5.112 -3.541 -0.911 1.00 0.00 C ATOM 0 H ALA A 46 4.446 -4.798 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 46 2.981 -3.604 -0.803 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.214 -2.778 -0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.218 -4.528 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.887 -3.400 -1.664 1.00 0.00 H new ATOM 668 N GLY A 47 2.440 -1.395 -1.655 1.00 0.00 N ATOM 669 CA GLY A 47 2.114 -0.050 -2.078 1.00 0.00 C ATOM 670 C GLY A 47 3.002 0.977 -1.422 1.00 0.00 C ATOM 671 O GLY A 47 3.791 0.650 -0.540 1.00 0.00 O ATOM 0 H GLY A 47 1.782 -1.801 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.212 0.024 -3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.073 0.164 -1.837 1.00 0.00 H new ATOM 675 N LYS A 48 2.917 2.214 -1.866 1.00 0.00 N ATOM 676 CA LYS A 48 3.740 3.276 -1.310 1.00 0.00 C ATOM 677 C LYS A 48 2.865 4.345 -0.682 1.00 0.00 C ATOM 678 O LYS A 48 2.005 4.918 -1.341 1.00 0.00 O ATOM 679 CB LYS A 48 4.627 3.908 -2.392 1.00 0.00 C ATOM 680 CG LYS A 48 5.882 3.142 -2.749 1.00 0.00 C ATOM 681 CD LYS A 48 5.692 1.644 -2.661 1.00 0.00 C ATOM 682 CE LYS A 48 6.549 1.056 -1.571 1.00 0.00 C ATOM 683 NZ LYS A 48 6.691 -0.416 -1.728 1.00 0.00 N ATOM 0 H LYS A 48 2.287 2.512 -2.611 1.00 0.00 H new ATOM 0 HA LYS A 48 4.381 2.838 -0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.031 4.032 -3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.915 4.906 -2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.190 3.407 -3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.689 3.442 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.644 1.417 -2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.946 1.185 -3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.534 1.522 -1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.109 1.279 -0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.846 -0.851 -0.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.825 -0.805 -2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.502 -0.623 -2.346 1.00 0.00 H new ATOM 697 N VAL A 49 3.088 4.612 0.587 1.00 0.00 N ATOM 698 CA VAL A 49 2.362 5.670 1.267 1.00 0.00 C ATOM 699 C VAL A 49 2.790 7.020 0.694 1.00 0.00 C ATOM 700 O VAL A 49 3.925 7.468 0.870 1.00 0.00 O ATOM 701 CB VAL A 49 2.548 5.618 2.819 1.00 0.00 C ATOM 702 CG1 VAL A 49 2.606 7.013 3.425 1.00 0.00 C ATOM 703 CG2 VAL A 49 1.400 4.857 3.457 1.00 0.00 C ATOM 0 H VAL A 49 3.763 4.115 1.169 1.00 0.00 H new ATOM 0 HA VAL A 49 1.296 5.526 1.090 1.00 0.00 H new ATOM 0 HB VAL A 49 3.493 5.112 3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.736 6.936 4.504 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.445 7.561 2.997 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.678 7.543 3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.539 4.827 4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.459 5.357 3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.376 3.840 3.066 1.00 0.00 H new ATOM 713 N ALA A 50 1.886 7.621 -0.059 1.00 0.00 N ATOM 714 CA ALA A 50 2.118 8.913 -0.670 1.00 0.00 C ATOM 715 C ALA A 50 1.620 10.006 0.254 1.00 0.00 C ATOM 716 O ALA A 50 2.145 11.117 0.282 1.00 0.00 O ATOM 717 CB ALA A 50 1.380 8.969 -1.992 1.00 0.00 C ATOM 0 H ALA A 50 0.969 7.224 -0.263 1.00 0.00 H new ATOM 0 HA ALA A 50 3.184 9.059 -0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.548 9.938 -2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.748 8.180 -2.648 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.313 8.829 -1.819 1.00 0.00 H new ATOM 723 N ALA A 51 0.587 9.664 1.000 1.00 0.00 N ATOM 724 CA ALA A 51 -0.033 10.564 1.944 1.00 0.00 C ATOM 725 C ALA A 51 -0.651 9.766 3.070 1.00 0.00 C ATOM 726 O ALA A 51 -0.773 8.545 2.959 1.00 0.00 O ATOM 727 CB ALA A 51 -1.111 11.364 1.250 1.00 0.00 C ATOM 0 H ALA A 51 0.152 8.742 0.965 1.00 0.00 H new ATOM 0 HA ALA A 51 0.721 11.241 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.577 12.042 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.670 11.940 0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.864 10.687 0.847 1.00 0.00 H new ATOM 733 N GLY A 52 -1.050 10.451 4.132 1.00 0.00 N ATOM 734 CA GLY A 52 -1.758 9.805 5.219 1.00 0.00 C ATOM 735 C GLY A 52 -0.959 8.697 5.868 1.00 0.00 C ATOM 736 O GLY A 52 0.267 8.654 5.748 1.00 0.00 O ATOM 0 H GLY A 52 -0.894 11.451 4.261 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.014 10.550 5.972 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.696 9.397 4.843 1.00 0.00 H new ATOM 740 N THR A 53 -1.644 7.800 6.564 1.00 0.00 N ATOM 741 CA THR A 53 -0.974 6.684 7.210 1.00 0.00 C ATOM 742 C THR A 53 -1.759 5.391 7.054 1.00 0.00 C ATOM 743 O THR A 53 -2.950 5.402 6.725 1.00 0.00 O ATOM 744 CB THR A 53 -0.751 6.946 8.705 1.00 0.00 C ATOM 745 OG1 THR A 53 -2.003 7.238 9.345 1.00 0.00 O ATOM 746 CG2 THR A 53 0.213 8.101 8.920 1.00 0.00 C ATOM 0 H THR A 53 -2.655 7.824 6.694 1.00 0.00 H new ATOM 0 HA THR A 53 -0.009 6.581 6.714 1.00 0.00 H new ATOM 0 HB THR A 53 -0.317 6.048 9.144 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.508 6.408 9.469 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.352 8.264 9.989 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.173 7.864 8.461 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.194 9.004 8.465 1.00 0.00 H new ATOM 754 N VAL A 54 -1.080 4.283 7.307 1.00 0.00 N ATOM 755 CA VAL A 54 -1.661 2.957 7.186 1.00 0.00 C ATOM 756 C VAL A 54 -1.164 2.067 8.330 1.00 0.00 C ATOM 757 O VAL A 54 -0.227 2.435 9.043 1.00 0.00 O ATOM 758 CB VAL A 54 -1.264 2.302 5.854 1.00 0.00 C ATOM 759 CG1 VAL A 54 -1.727 3.133 4.666 1.00 0.00 C ATOM 760 CG2 VAL A 54 0.240 2.096 5.826 1.00 0.00 C ATOM 0 H VAL A 54 -0.104 4.280 7.604 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.745 3.061 7.227 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.759 1.334 5.775 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.430 2.641 3.740 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.812 3.232 4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.271 4.122 4.714 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.526 1.631 4.882 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.741 3.059 5.923 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.534 1.449 6.653 1.00 0.00 H new ATOM 770 N ASP A 55 -1.787 0.908 8.503 1.00 0.00 N ATOM 771 CA ASP A 55 -1.351 -0.062 9.501 1.00 0.00 C ATOM 772 C ASP A 55 -0.642 -1.232 8.831 1.00 0.00 C ATOM 773 O ASP A 55 -1.288 -2.119 8.282 1.00 0.00 O ATOM 774 CB ASP A 55 -2.546 -0.584 10.304 1.00 0.00 C ATOM 775 CG ASP A 55 -2.131 -1.495 11.445 1.00 0.00 C ATOM 776 OD1 ASP A 55 -1.717 -2.644 11.184 1.00 0.00 O ATOM 777 OD2 ASP A 55 -2.226 -1.064 12.613 1.00 0.00 O ATOM 0 H ASP A 55 -2.601 0.615 7.962 1.00 0.00 H new ATOM 0 HA ASP A 55 -0.659 0.439 10.178 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.107 0.261 10.704 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.218 -1.125 9.638 1.00 0.00 H new ATOM 782 N GLN A 56 0.680 -1.221 8.880 1.00 0.00 N ATOM 783 CA GLN A 56 1.501 -2.285 8.297 1.00 0.00 C ATOM 784 C GLN A 56 2.364 -2.915 9.387 1.00 0.00 C ATOM 785 O GLN A 56 3.584 -3.025 9.256 1.00 0.00 O ATOM 786 CB GLN A 56 2.377 -1.720 7.177 1.00 0.00 C ATOM 787 CG GLN A 56 2.926 -0.351 7.521 1.00 0.00 C ATOM 788 CD GLN A 56 4.256 -0.045 6.890 1.00 0.00 C ATOM 789 OE1 GLN A 56 5.315 -0.342 7.438 1.00 0.00 O ATOM 790 NE2 GLN A 56 4.194 0.586 5.747 1.00 0.00 N ATOM 0 H GLN A 56 1.220 -0.478 9.323 1.00 0.00 H new ATOM 0 HA GLN A 56 0.853 -3.051 7.871 1.00 0.00 H new ATOM 0 HB2 GLN A 56 3.204 -2.404 6.983 1.00 0.00 H new ATOM 0 HB3 GLN A 56 1.794 -1.656 6.258 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.206 0.406 7.210 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.023 -0.272 8.604 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.287 0.808 5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.052 0.856 5.266 1.00 0.00 H new ATOM 799 N SER A 57 1.712 -3.312 10.470 1.00 0.00 N ATOM 800 CA SER A 57 2.397 -3.843 11.640 1.00 0.00 C ATOM 801 C SER A 57 2.947 -5.246 11.377 1.00 0.00 C ATOM 802 O SER A 57 3.894 -5.686 12.030 1.00 0.00 O ATOM 803 CB SER A 57 1.434 -3.864 12.829 1.00 0.00 C ATOM 804 OG SER A 57 2.079 -4.292 14.018 1.00 0.00 O ATOM 0 H SER A 57 0.697 -3.276 10.563 1.00 0.00 H new ATOM 0 HA SER A 57 3.244 -3.195 11.867 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.019 -2.867 12.979 1.00 0.00 H new ATOM 0 HB3 SER A 57 0.598 -4.528 12.609 1.00 0.00 H new ATOM 0 HG SER A 57 1.436 -4.292 14.757 1.00 0.00 H new ATOM 810 N ASP A 58 2.356 -5.949 10.425 1.00 0.00 N ATOM 811 CA ASP A 58 2.783 -7.310 10.116 1.00 0.00 C ATOM 812 C ASP A 58 3.357 -7.397 8.710 1.00 0.00 C ATOM 813 O ASP A 58 2.848 -8.138 7.868 1.00 0.00 O ATOM 814 CB ASP A 58 1.621 -8.297 10.268 1.00 0.00 C ATOM 815 CG ASP A 58 1.282 -8.578 11.716 1.00 0.00 C ATOM 816 OD1 ASP A 58 1.910 -9.479 12.313 1.00 0.00 O ATOM 817 OD2 ASP A 58 0.388 -7.900 12.269 1.00 0.00 O ATOM 0 H ASP A 58 1.584 -5.606 9.854 1.00 0.00 H new ATOM 0 HA ASP A 58 3.564 -7.578 10.827 1.00 0.00 H new ATOM 0 HB2 ASP A 58 0.741 -7.897 9.764 1.00 0.00 H new ATOM 0 HB3 ASP A 58 1.876 -9.233 9.770 1.00 0.00 H new ATOM 822 N GLN A 59 4.417 -6.647 8.452 1.00 0.00 N ATOM 823 CA GLN A 59 5.029 -6.652 7.136 1.00 0.00 C ATOM 824 C GLN A 59 6.306 -7.493 7.128 1.00 0.00 C ATOM 825 O GLN A 59 6.806 -7.872 8.187 1.00 0.00 O ATOM 826 CB GLN A 59 5.306 -5.222 6.671 1.00 0.00 C ATOM 827 CG GLN A 59 5.150 -5.068 5.174 1.00 0.00 C ATOM 828 CD GLN A 59 5.091 -3.632 4.713 1.00 0.00 C ATOM 829 OE1 GLN A 59 4.639 -2.751 5.430 1.00 0.00 O ATOM 830 NE2 GLN A 59 5.521 -3.394 3.487 1.00 0.00 N ATOM 0 H GLN A 59 4.867 -6.033 9.131 1.00 0.00 H new ATOM 0 HA GLN A 59 4.331 -7.108 6.434 1.00 0.00 H new ATOM 0 HB2 GLN A 59 4.625 -4.538 7.178 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.317 -4.937 6.961 1.00 0.00 H new ATOM 0 HG2 GLN A 59 5.984 -5.565 4.678 1.00 0.00 H new ATOM 0 HG3 GLN A 59 4.240 -5.579 4.858 1.00 0.00 H new ATOM 0 HE21 GLN A 59 5.892 -4.156 2.920 1.00 0.00 H new ATOM 0 HE22 GLN A 59 5.483 -2.448 3.108 1.00 0.00 H new ATOM 839 N SER A 60 6.825 -7.794 5.942 1.00 0.00 N ATOM 840 CA SER A 60 7.971 -8.687 5.818 1.00 0.00 C ATOM 841 C SER A 60 9.306 -7.953 6.000 1.00 0.00 C ATOM 842 O SER A 60 9.731 -7.703 7.131 1.00 0.00 O ATOM 843 CB SER A 60 7.920 -9.410 4.471 1.00 0.00 C ATOM 844 OG SER A 60 7.650 -8.502 3.413 1.00 0.00 O ATOM 0 H SER A 60 6.471 -7.434 5.056 1.00 0.00 H new ATOM 0 HA SER A 60 7.911 -9.421 6.622 1.00 0.00 H new ATOM 0 HB2 SER A 60 8.869 -9.913 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.150 -10.181 4.498 1.00 0.00 H new ATOM 0 HG SER A 60 7.166 -8.967 2.699 1.00 0.00 H new ATOM 850 N PHE A 61 9.960 -7.588 4.897 1.00 0.00 N ATOM 851 CA PHE A 61 11.281 -6.966 4.976 1.00 0.00 C ATOM 852 C PHE A 61 11.191 -5.450 4.846 1.00 0.00 C ATOM 853 O PHE A 61 12.199 -4.767 4.697 1.00 0.00 O ATOM 854 CB PHE A 61 12.256 -7.557 3.939 1.00 0.00 C ATOM 855 CG PHE A 61 11.882 -7.356 2.490 1.00 0.00 C ATOM 856 CD1 PHE A 61 10.849 -8.079 1.917 1.00 0.00 C ATOM 857 CD2 PHE A 61 12.588 -6.463 1.694 1.00 0.00 C ATOM 858 CE1 PHE A 61 10.522 -7.914 0.586 1.00 0.00 C ATOM 859 CE2 PHE A 61 12.266 -6.296 0.357 1.00 0.00 C ATOM 860 CZ PHE A 61 11.231 -7.023 -0.195 1.00 0.00 C ATOM 0 H PHE A 61 9.602 -7.710 3.950 1.00 0.00 H new ATOM 0 HA PHE A 61 11.682 -7.192 5.964 1.00 0.00 H new ATOM 0 HB2 PHE A 61 13.240 -7.119 4.104 1.00 0.00 H new ATOM 0 HB3 PHE A 61 12.348 -8.627 4.125 1.00 0.00 H new ATOM 0 HD1 PHE A 61 10.292 -8.781 2.519 1.00 0.00 H new ATOM 0 HD2 PHE A 61 13.398 -5.892 2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 61 9.711 -8.482 0.155 1.00 0.00 H new ATOM 0 HE2 PHE A 61 12.823 -5.599 -0.251 1.00 0.00 H new ATOM 0 HZ PHE A 61 10.976 -6.895 -1.237 1.00 0.00 H new ATOM 870 N LEU A 62 9.977 -4.930 4.903 1.00 0.00 N ATOM 871 CA LEU A 62 9.766 -3.496 4.977 1.00 0.00 C ATOM 872 C LEU A 62 9.573 -3.106 6.441 1.00 0.00 C ATOM 873 O LEU A 62 8.817 -3.759 7.162 1.00 0.00 O ATOM 874 CB LEU A 62 8.552 -3.101 4.139 1.00 0.00 C ATOM 875 CG LEU A 62 8.341 -1.598 3.959 1.00 0.00 C ATOM 876 CD1 LEU A 62 7.738 -1.310 2.599 1.00 0.00 C ATOM 877 CD2 LEU A 62 7.445 -1.046 5.055 1.00 0.00 C ATOM 0 H LEU A 62 9.120 -5.483 4.899 1.00 0.00 H new ATOM 0 HA LEU A 62 10.631 -2.967 4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.647 -3.558 3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.660 -3.523 4.601 1.00 0.00 H new ATOM 0 HG LEU A 62 9.312 -1.107 4.026 1.00 0.00 H new ATOM 0 HD11 LEU A 62 7.593 -0.236 2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.409 -1.670 1.820 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.777 -1.817 2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.308 0.025 4.908 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.476 -1.544 5.018 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.907 -1.223 6.026 1.00 0.00 H new ATOM 889 N ASP A 63 10.268 -2.070 6.884 1.00 0.00 N ATOM 890 CA ASP A 63 10.239 -1.682 8.293 1.00 0.00 C ATOM 891 C ASP A 63 9.486 -0.374 8.503 1.00 0.00 C ATOM 892 O ASP A 63 8.997 0.228 7.546 1.00 0.00 O ATOM 893 CB ASP A 63 11.654 -1.550 8.844 1.00 0.00 C ATOM 894 CG ASP A 63 12.450 -2.834 8.746 1.00 0.00 C ATOM 895 OD1 ASP A 63 12.396 -3.649 9.692 1.00 0.00 O ATOM 896 OD2 ASP A 63 13.150 -3.028 7.730 1.00 0.00 O ATOM 0 H ASP A 63 10.858 -1.483 6.294 1.00 0.00 H new ATOM 0 HA ASP A 63 9.713 -2.470 8.832 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.177 -0.763 8.301 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.604 -1.239 9.887 1.00 0.00 H new ATOM 901 N ASP A 64 9.408 0.076 9.751 1.00 0.00 N ATOM 902 CA ASP A 64 8.700 1.312 10.080 1.00 0.00 C ATOM 903 C ASP A 64 9.355 2.510 9.401 1.00 0.00 C ATOM 904 O ASP A 64 8.673 3.410 8.905 1.00 0.00 O ATOM 905 CB ASP A 64 8.671 1.532 11.594 1.00 0.00 C ATOM 906 CG ASP A 64 7.867 2.757 11.981 1.00 0.00 C ATOM 907 OD1 ASP A 64 6.625 2.658 12.049 1.00 0.00 O ATOM 908 OD2 ASP A 64 8.472 3.822 12.227 1.00 0.00 O ATOM 0 H ASP A 64 9.826 -0.396 10.553 1.00 0.00 H new ATOM 0 HA ASP A 64 7.677 1.216 9.715 1.00 0.00 H new ATOM 0 HB2 ASP A 64 8.246 0.653 12.079 1.00 0.00 H new ATOM 0 HB3 ASP A 64 9.691 1.638 11.963 1.00 0.00 H new ATOM 913 N ALA A 65 10.684 2.497 9.362 1.00 0.00 N ATOM 914 CA ALA A 65 11.452 3.549 8.707 1.00 0.00 C ATOM 915 C ALA A 65 11.052 3.678 7.243 1.00 0.00 C ATOM 916 O ALA A 65 11.083 4.768 6.667 1.00 0.00 O ATOM 917 CB ALA A 65 12.942 3.264 8.826 1.00 0.00 C ATOM 0 H ALA A 65 11.255 1.762 9.780 1.00 0.00 H new ATOM 0 HA ALA A 65 11.234 4.494 9.204 1.00 0.00 H new ATOM 0 HB1 ALA A 65 13.505 4.057 8.333 1.00 0.00 H new ATOM 0 HB2 ALA A 65 13.221 3.222 9.879 1.00 0.00 H new ATOM 0 HB3 ALA A 65 13.169 2.309 8.352 1.00 0.00 H new ATOM 923 N GLN A 66 10.662 2.559 6.649 1.00 0.00 N ATOM 924 CA GLN A 66 10.194 2.540 5.280 1.00 0.00 C ATOM 925 C GLN A 66 8.833 3.210 5.161 1.00 0.00 C ATOM 926 O GLN A 66 8.560 3.876 4.174 1.00 0.00 O ATOM 927 CB GLN A 66 10.119 1.106 4.792 1.00 0.00 C ATOM 928 CG GLN A 66 11.455 0.404 4.794 1.00 0.00 C ATOM 929 CD GLN A 66 12.288 0.758 3.589 1.00 0.00 C ATOM 930 OE1 GLN A 66 12.204 1.865 3.056 1.00 0.00 O ATOM 931 NE2 GLN A 66 13.085 -0.187 3.139 1.00 0.00 N ATOM 0 H GLN A 66 10.663 1.646 7.104 1.00 0.00 H new ATOM 0 HA GLN A 66 10.897 3.098 4.661 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.424 0.551 5.422 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.712 1.094 3.781 1.00 0.00 H new ATOM 0 HG2 GLN A 66 12.000 0.668 5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.297 -0.674 4.820 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.123 -1.090 3.612 1.00 0.00 H new ATOM 0 HE22 GLN A 66 13.665 -0.017 2.317 1.00 0.00 H new ATOM 940 N MET A 67 7.977 3.040 6.163 1.00 0.00 N ATOM 941 CA MET A 67 6.684 3.703 6.165 1.00 0.00 C ATOM 942 C MET A 67 6.875 5.207 6.275 1.00 0.00 C ATOM 943 O MET A 67 6.118 5.981 5.692 1.00 0.00 O ATOM 944 CB MET A 67 5.807 3.223 7.314 1.00 0.00 C ATOM 945 CG MET A 67 4.335 3.501 7.074 1.00 0.00 C ATOM 946 SD MET A 67 3.417 3.849 8.589 1.00 0.00 S ATOM 947 CE MET A 67 3.888 2.459 9.614 1.00 0.00 C ATOM 0 H MET A 67 8.156 2.453 6.977 1.00 0.00 H new ATOM 0 HA MET A 67 6.185 3.456 5.228 1.00 0.00 H new ATOM 0 HB2 MET A 67 5.953 2.152 7.456 1.00 0.00 H new ATOM 0 HB3 MET A 67 6.121 3.713 8.236 1.00 0.00 H new ATOM 0 HG2 MET A 67 4.238 4.349 6.396 1.00 0.00 H new ATOM 0 HG3 MET A 67 3.887 2.642 6.575 1.00 0.00 H new ATOM 0 HE1 MET A 67 3.007 2.064 10.119 1.00 0.00 H new ATOM 0 HE2 MET A 67 4.328 1.680 8.991 1.00 0.00 H new ATOM 0 HE3 MET A 67 4.616 2.785 10.357 1.00 0.00 H new ATOM 957 N GLY A 68 7.890 5.610 7.034 1.00 0.00 N ATOM 958 CA GLY A 68 8.260 7.011 7.102 1.00 0.00 C ATOM 959 C GLY A 68 8.785 7.497 5.769 1.00 0.00 C ATOM 960 O GLY A 68 8.588 8.651 5.389 1.00 0.00 O ATOM 0 H GLY A 68 8.464 4.989 7.604 1.00 0.00 H new ATOM 0 HA2 GLY A 68 7.395 7.606 7.395 1.00 0.00 H new ATOM 0 HA3 GLY A 68 9.020 7.154 7.870 1.00 0.00 H new ATOM 964 N ASN A 69 9.446 6.594 5.056 1.00 0.00 N ATOM 965 CA ASN A 69 9.889 6.850 3.694 1.00 0.00 C ATOM 966 C ASN A 69 8.705 6.844 2.735 1.00 0.00 C ATOM 967 O ASN A 69 8.800 7.331 1.608 1.00 0.00 O ATOM 968 CB ASN A 69 10.895 5.785 3.264 1.00 0.00 C ATOM 969 CG ASN A 69 12.323 6.129 3.631 1.00 0.00 C ATOM 970 OD1 ASN A 69 12.707 7.298 3.658 1.00 0.00 O ATOM 971 ND2 ASN A 69 13.121 5.112 3.913 1.00 0.00 N ATOM 0 H ASN A 69 9.689 5.667 5.405 1.00 0.00 H new ATOM 0 HA ASN A 69 10.362 7.832 3.666 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.627 4.834 3.725 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.828 5.646 2.185 1.00 0.00 H new ATOM 0 HD21 ASN A 69 14.095 5.282 4.165 1.00 0.00 H new ATOM 0 HD22 ASN A 69 12.762 4.158 3.879 1.00 0.00 H new ATOM 978 N GLY A 70 7.594 6.290 3.200 1.00 0.00 N ATOM 979 CA GLY A 70 6.384 6.242 2.406 1.00 0.00 C ATOM 980 C GLY A 70 6.197 4.908 1.715 1.00 0.00 C ATOM 981 O GLY A 70 5.686 4.847 0.605 1.00 0.00 O ATOM 0 H GLY A 70 7.510 5.868 4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 70 5.525 6.439 3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 70 6.412 7.034 1.658 1.00 0.00 H new ATOM 985 N PHE A 71 6.640 3.831 2.351 1.00 0.00 N ATOM 986 CA PHE A 71 6.555 2.501 1.753 1.00 0.00 C ATOM 987 C PHE A 71 5.793 1.546 2.661 1.00 0.00 C ATOM 988 O PHE A 71 6.027 1.504 3.866 1.00 0.00 O ATOM 989 CB PHE A 71 7.967 1.972 1.454 1.00 0.00 C ATOM 990 CG PHE A 71 8.816 2.946 0.679 1.00 0.00 C ATOM 991 CD1 PHE A 71 8.246 3.728 -0.303 1.00 0.00 C ATOM 992 CD2 PHE A 71 10.172 3.073 0.924 1.00 0.00 C ATOM 993 CE1 PHE A 71 8.993 4.625 -1.034 1.00 0.00 C ATOM 994 CE2 PHE A 71 10.937 3.970 0.199 1.00 0.00 C ATOM 995 CZ PHE A 71 10.346 4.749 -0.782 1.00 0.00 C ATOM 0 H PHE A 71 7.062 3.850 3.280 1.00 0.00 H new ATOM 0 HA PHE A 71 6.004 2.572 0.815 1.00 0.00 H new ATOM 0 HB2 PHE A 71 8.465 1.734 2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 71 7.888 1.042 0.891 1.00 0.00 H new ATOM 0 HD1 PHE A 71 7.189 3.635 -0.504 1.00 0.00 H new ATOM 0 HD2 PHE A 71 10.637 2.467 1.687 1.00 0.00 H new ATOM 0 HE1 PHE A 71 8.525 5.227 -1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 71 11.994 4.063 0.398 1.00 0.00 H new ATOM 0 HZ PHE A 71 10.941 5.451 -1.348 1.00 0.00 H new ATOM 1005 N VAL A 72 4.866 0.787 2.066 1.00 0.00 N ATOM 1006 CA VAL A 72 3.891 -0.011 2.816 1.00 0.00 C ATOM 1007 C VAL A 72 3.566 -1.314 2.052 1.00 0.00 C ATOM 1008 O VAL A 72 4.059 -1.502 0.949 1.00 0.00 O ATOM 1009 CB VAL A 72 2.607 0.836 3.017 1.00 0.00 C ATOM 1010 CG1 VAL A 72 2.952 2.174 3.635 1.00 0.00 C ATOM 1011 CG2 VAL A 72 1.909 1.053 1.683 1.00 0.00 C ATOM 0 H VAL A 72 4.771 0.709 1.053 1.00 0.00 H new ATOM 0 HA VAL A 72 4.304 -0.284 3.787 1.00 0.00 H new ATOM 0 HB VAL A 72 1.938 0.297 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.042 2.758 3.770 1.00 0.00 H new ATOM 0 HG12 VAL A 72 3.429 2.016 4.602 1.00 0.00 H new ATOM 0 HG13 VAL A 72 3.634 2.713 2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.009 1.649 1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.580 1.577 1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.637 0.089 1.253 1.00 0.00 H new ATOM 1021 N LEU A 73 2.793 -2.234 2.648 1.00 0.00 N ATOM 1022 CA LEU A 73 2.372 -3.462 1.938 1.00 0.00 C ATOM 1023 C LEU A 73 0.863 -3.635 1.968 1.00 0.00 C ATOM 1024 O LEU A 73 0.275 -3.815 3.023 1.00 0.00 O ATOM 1025 CB LEU A 73 3.037 -4.712 2.524 1.00 0.00 C ATOM 1026 CG LEU A 73 2.595 -6.058 1.925 1.00 0.00 C ATOM 1027 CD1 LEU A 73 2.790 -6.082 0.418 1.00 0.00 C ATOM 1028 CD2 LEU A 73 3.368 -7.200 2.566 1.00 0.00 C ATOM 0 H LEU A 73 2.448 -2.158 3.605 1.00 0.00 H new ATOM 0 HA LEU A 73 2.694 -3.345 0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 73 4.116 -4.618 2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.842 -4.733 3.596 1.00 0.00 H new ATOM 0 HG LEU A 73 1.532 -6.183 2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.468 -7.046 0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.198 -5.289 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 73 3.844 -5.928 0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.045 -8.146 2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.434 -7.064 2.386 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.180 -7.210 3.640 1.00 0.00 H new ATOM 1040 N THR A 74 0.265 -3.648 0.788 1.00 0.00 N ATOM 1041 CA THR A 74 -1.185 -3.646 0.634 1.00 0.00 C ATOM 1042 C THR A 74 -1.859 -4.861 1.287 1.00 0.00 C ATOM 1043 O THR A 74 -2.976 -4.752 1.795 1.00 0.00 O ATOM 1044 CB THR A 74 -1.546 -3.605 -0.858 1.00 0.00 C ATOM 1045 OG1 THR A 74 -0.631 -2.736 -1.540 1.00 0.00 O ATOM 1046 CG2 THR A 74 -2.964 -3.103 -1.061 1.00 0.00 C ATOM 0 H THR A 74 0.773 -3.660 -0.097 1.00 0.00 H new ATOM 0 HA THR A 74 -1.556 -2.758 1.145 1.00 0.00 H new ATOM 0 HB THR A 74 -1.478 -4.616 -1.261 1.00 0.00 H new ATOM 0 HG1 THR A 74 0.017 -3.273 -2.043 1.00 0.00 H new ATOM 0 HG21 THR A 74 -3.194 -3.084 -2.126 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.662 -3.767 -0.551 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.056 -2.097 -0.652 1.00 0.00 H new ATOM 1054 N CYS A 75 -1.184 -6.009 1.281 1.00 0.00 N ATOM 1055 CA CYS A 75 -1.760 -7.236 1.832 1.00 0.00 C ATOM 1056 C CYS A 75 -1.817 -7.224 3.358 1.00 0.00 C ATOM 1057 O CYS A 75 -2.570 -7.986 3.958 1.00 0.00 O ATOM 1058 CB CYS A 75 -0.986 -8.467 1.343 1.00 0.00 C ATOM 1059 SG CYS A 75 -1.356 -8.937 -0.367 1.00 0.00 S ATOM 0 H CYS A 75 -0.243 -6.116 0.903 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.787 -7.289 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 75 0.083 -8.271 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.211 -9.309 1.998 1.00 0.00 H new ATOM 1064 N VAL A 76 -1.034 -6.357 3.987 1.00 0.00 N ATOM 1065 CA VAL A 76 -1.009 -6.284 5.445 1.00 0.00 C ATOM 1066 C VAL A 76 -1.044 -4.844 5.920 1.00 0.00 C ATOM 1067 O VAL A 76 -0.475 -4.510 6.959 1.00 0.00 O ATOM 1068 CB VAL A 76 0.237 -6.969 6.043 1.00 0.00 C ATOM 1069 CG1 VAL A 76 0.192 -8.467 5.818 1.00 0.00 C ATOM 1070 CG2 VAL A 76 1.510 -6.375 5.459 1.00 0.00 C ATOM 0 H VAL A 76 -0.412 -5.699 3.517 1.00 0.00 H new ATOM 0 HA VAL A 76 -1.898 -6.812 5.790 1.00 0.00 H new ATOM 0 HB VAL A 76 0.238 -6.789 7.118 1.00 0.00 H new ATOM 0 HG11 VAL A 76 1.082 -8.927 6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.697 -8.880 6.295 1.00 0.00 H new ATOM 0 HG13 VAL A 76 0.159 -8.673 4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 76 2.377 -6.872 5.894 1.00 0.00 H new ATOM 0 HG22 VAL A 76 1.515 -6.517 4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 76 1.552 -5.310 5.685 1.00 0.00 H new ATOM 1080 N ALA A 77 -1.720 -3.991 5.171 1.00 0.00 N ATOM 1081 CA ALA A 77 -1.768 -2.587 5.511 1.00 0.00 C ATOM 1082 C ALA A 77 -3.068 -1.973 5.073 1.00 0.00 C ATOM 1083 O ALA A 77 -3.548 -2.215 3.964 1.00 0.00 O ATOM 1084 CB ALA A 77 -0.601 -1.821 4.906 1.00 0.00 C ATOM 0 H ALA A 77 -2.238 -4.247 4.330 1.00 0.00 H new ATOM 0 HA ALA A 77 -1.692 -2.517 6.596 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -0.673 -0.770 5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 77 0.337 -2.232 5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -0.630 -1.912 3.820 1.00 0.00 H new ATOM 1090 N TYR A 78 -3.644 -1.205 5.962 1.00 0.00 N ATOM 1091 CA TYR A 78 -4.818 -0.432 5.653 1.00 0.00 C ATOM 1092 C TYR A 78 -4.723 0.927 6.294 1.00 0.00 C ATOM 1093 O TYR A 78 -4.013 1.099 7.273 1.00 0.00 O ATOM 1094 CB TYR A 78 -6.075 -1.143 6.111 1.00 0.00 C ATOM 1095 CG TYR A 78 -5.959 -1.833 7.452 1.00 0.00 C ATOM 1096 CD1 TYR A 78 -5.974 -1.106 8.629 1.00 0.00 C ATOM 1097 CD2 TYR A 78 -5.838 -3.216 7.534 1.00 0.00 C ATOM 1098 CE1 TYR A 78 -5.872 -1.735 9.853 1.00 0.00 C ATOM 1099 CE2 TYR A 78 -5.743 -3.849 8.754 1.00 0.00 C ATOM 1100 CZ TYR A 78 -5.759 -3.107 9.911 1.00 0.00 C ATOM 1101 OH TYR A 78 -5.651 -3.739 11.128 1.00 0.00 O ATOM 0 H TYR A 78 -3.312 -1.098 6.920 1.00 0.00 H new ATOM 0 HA TYR A 78 -4.874 -0.313 4.571 1.00 0.00 H new ATOM 0 HB2 TYR A 78 -6.888 -0.419 6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 78 -6.352 -1.883 5.360 1.00 0.00 H new ATOM 0 HD1 TYR A 78 -6.067 -0.031 8.589 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -5.818 -3.803 6.628 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -5.881 -1.153 10.763 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -5.656 -4.924 8.801 1.00 0.00 H new ATOM 0 HH TYR A 78 -5.581 -4.707 10.989 1.00 0.00 H new ATOM 1111 N PRO A 79 -5.446 1.906 5.758 1.00 0.00 N ATOM 1112 CA PRO A 79 -5.369 3.282 6.219 1.00 0.00 C ATOM 1113 C PRO A 79 -5.715 3.410 7.690 1.00 0.00 C ATOM 1114 O PRO A 79 -6.792 3.013 8.120 1.00 0.00 O ATOM 1115 CB PRO A 79 -6.413 4.009 5.366 1.00 0.00 C ATOM 1116 CG PRO A 79 -7.310 2.936 4.867 1.00 0.00 C ATOM 1117 CD PRO A 79 -6.428 1.747 4.683 1.00 0.00 C ATOM 0 HA PRO A 79 -4.362 3.688 6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -6.964 4.743 5.955 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -5.945 4.548 4.542 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -8.109 2.728 5.578 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -7.785 3.224 3.929 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -6.982 0.813 4.776 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -5.956 1.741 3.701 1.00 0.00 H new ATOM 1125 N THR A 80 -4.780 3.926 8.463 1.00 0.00 N ATOM 1126 CA THR A 80 -5.077 4.318 9.827 1.00 0.00 C ATOM 1127 C THR A 80 -5.625 5.734 9.821 1.00 0.00 C ATOM 1128 O THR A 80 -6.072 6.258 10.840 1.00 0.00 O ATOM 1129 CB THR A 80 -3.833 4.226 10.731 1.00 0.00 C ATOM 1130 OG1 THR A 80 -2.682 4.734 10.039 1.00 0.00 O ATOM 1131 CG2 THR A 80 -3.578 2.789 11.156 1.00 0.00 C ATOM 0 H THR A 80 -3.815 4.083 8.173 1.00 0.00 H new ATOM 0 HA THR A 80 -5.819 3.632 10.235 1.00 0.00 H new ATOM 0 HB THR A 80 -4.016 4.827 11.622 1.00 0.00 H new ATOM 0 HG1 THR A 80 -1.897 4.673 10.622 1.00 0.00 H new ATOM 0 HG21 THR A 80 -2.695 2.749 11.793 1.00 0.00 H new ATOM 0 HG22 THR A 80 -4.440 2.414 11.707 1.00 0.00 H new ATOM 0 HG23 THR A 80 -3.416 2.172 10.272 1.00 0.00 H new ATOM 1139 N SER A 81 -5.567 6.346 8.646 1.00 0.00 N ATOM 1140 CA SER A 81 -6.186 7.637 8.401 1.00 0.00 C ATOM 1141 C SER A 81 -6.467 7.789 6.916 1.00 0.00 C ATOM 1142 O SER A 81 -6.129 6.913 6.120 1.00 0.00 O ATOM 1143 CB SER A 81 -5.285 8.780 8.847 1.00 0.00 C ATOM 1144 OG SER A 81 -4.884 8.633 10.199 1.00 0.00 O ATOM 0 H SER A 81 -5.087 5.958 7.834 1.00 0.00 H new ATOM 0 HA SER A 81 -7.112 7.679 8.975 1.00 0.00 H new ATOM 0 HB2 SER A 81 -4.403 8.819 8.208 1.00 0.00 H new ATOM 0 HB3 SER A 81 -5.810 9.727 8.724 1.00 0.00 H new ATOM 0 HG SER A 81 -4.306 9.383 10.452 1.00 0.00 H new ATOM 1150 N ASP A 82 -7.064 8.908 6.555 1.00 0.00 N ATOM 1151 CA ASP A 82 -7.303 9.237 5.166 1.00 0.00 C ATOM 1152 C ASP A 82 -5.961 9.479 4.493 1.00 0.00 C ATOM 1153 O ASP A 82 -5.109 10.180 5.043 1.00 0.00 O ATOM 1154 CB ASP A 82 -8.191 10.477 5.076 1.00 0.00 C ATOM 1155 CG ASP A 82 -7.649 11.651 5.869 1.00 0.00 C ATOM 1156 OD1 ASP A 82 -7.763 11.638 7.115 1.00 0.00 O ATOM 1157 OD2 ASP A 82 -7.110 12.593 5.254 1.00 0.00 O ATOM 0 H ASP A 82 -7.396 9.612 7.215 1.00 0.00 H new ATOM 0 HA ASP A 82 -7.816 8.419 4.662 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -8.295 10.768 4.031 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.189 10.230 5.439 1.00 0.00 H new ATOM 1162 N CYS A 83 -5.743 8.879 3.338 1.00 0.00 N ATOM 1163 CA CYS A 83 -4.417 8.902 2.746 1.00 0.00 C ATOM 1164 C CYS A 83 -4.449 8.775 1.232 1.00 0.00 C ATOM 1165 O CYS A 83 -5.506 8.744 0.608 1.00 0.00 O ATOM 1166 CB CYS A 83 -3.595 7.766 3.353 1.00 0.00 C ATOM 1167 SG CYS A 83 -4.285 6.121 3.096 1.00 0.00 S ATOM 0 H CYS A 83 -6.450 8.379 2.799 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.963 9.868 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -2.591 7.795 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.494 7.940 4.424 1.00 0.00 H new ATOM 0 HG CYS A 83 -5.577 6.165 3.237 1.00 0.00 H new ATOM 1173 N THR A 84 -3.260 8.723 0.667 1.00 0.00 N ATOM 1174 CA THR A 84 -3.056 8.508 -0.749 1.00 0.00 C ATOM 1175 C THR A 84 -1.925 7.522 -0.916 1.00 0.00 C ATOM 1176 O THR A 84 -0.829 7.764 -0.423 1.00 0.00 O ATOM 1177 CB THR A 84 -2.679 9.805 -1.473 1.00 0.00 C ATOM 1178 OG1 THR A 84 -3.811 10.682 -1.542 1.00 0.00 O ATOM 1179 CG2 THR A 84 -2.142 9.504 -2.865 1.00 0.00 C ATOM 0 H THR A 84 -2.392 8.831 1.191 1.00 0.00 H new ATOM 0 HA THR A 84 -3.986 8.136 -1.180 1.00 0.00 H new ATOM 0 HB THR A 84 -1.892 10.304 -0.908 1.00 0.00 H new ATOM 0 HG1 THR A 84 -3.557 11.508 -2.005 1.00 0.00 H new ATOM 0 HG21 THR A 84 -1.880 10.437 -3.363 1.00 0.00 H new ATOM 0 HG22 THR A 84 -1.256 8.874 -2.785 1.00 0.00 H new ATOM 0 HG23 THR A 84 -2.905 8.985 -3.445 1.00 0.00 H new ATOM 1187 N ILE A 85 -2.168 6.422 -1.594 1.00 0.00 N ATOM 1188 CA ILE A 85 -1.208 5.344 -1.610 1.00 0.00 C ATOM 1189 C ILE A 85 -0.886 4.896 -3.030 1.00 0.00 C ATOM 1190 O ILE A 85 -1.756 4.503 -3.789 1.00 0.00 O ATOM 1191 CB ILE A 85 -1.701 4.133 -0.789 1.00 0.00 C ATOM 1192 CG1 ILE A 85 -2.054 4.532 0.659 1.00 0.00 C ATOM 1193 CG2 ILE A 85 -0.649 3.036 -0.798 1.00 0.00 C ATOM 1194 CD1 ILE A 85 -1.092 5.494 1.318 1.00 0.00 C ATOM 0 H ILE A 85 -3.015 6.252 -2.137 1.00 0.00 H new ATOM 0 HA ILE A 85 -0.299 5.734 -1.152 1.00 0.00 H new ATOM 0 HB ILE A 85 -2.612 3.759 -1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 85 -3.048 4.979 0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 85 -2.109 3.627 1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -1.005 2.186 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -0.461 2.721 -1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 85 0.275 3.414 -0.360 1.00 0.00 H new ATOM 0 HD11 ILE A 85 -1.430 5.710 2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 85 -0.098 5.047 1.355 1.00 0.00 H new ATOM 0 HD13 ILE A 85 -1.053 6.420 0.744 1.00 0.00 H new ATOM 1206 N GLN A 86 0.384 4.965 -3.358 1.00 0.00 N ATOM 1207 CA GLN A 86 0.918 4.464 -4.613 1.00 0.00 C ATOM 1208 C GLN A 86 0.814 2.942 -4.621 1.00 0.00 C ATOM 1209 O GLN A 86 0.875 2.316 -3.571 1.00 0.00 O ATOM 1210 CB GLN A 86 2.380 4.864 -4.657 1.00 0.00 C ATOM 1211 CG GLN A 86 2.746 5.990 -5.600 1.00 0.00 C ATOM 1212 CD GLN A 86 3.889 6.819 -5.031 1.00 0.00 C ATOM 1213 OE1 GLN A 86 3.664 7.815 -4.351 1.00 0.00 O ATOM 1214 NE2 GLN A 86 5.124 6.396 -5.283 1.00 0.00 N ATOM 0 H GLN A 86 1.092 5.378 -2.751 1.00 0.00 H new ATOM 0 HA GLN A 86 0.373 4.865 -5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 86 2.686 5.150 -3.650 1.00 0.00 H new ATOM 0 HB3 GLN A 86 2.965 3.986 -4.931 1.00 0.00 H new ATOM 0 HG2 GLN A 86 3.034 5.581 -6.568 1.00 0.00 H new ATOM 0 HG3 GLN A 86 1.877 6.627 -5.769 1.00 0.00 H new ATOM 0 HE21 GLN A 86 5.271 5.563 -5.853 1.00 0.00 H new ATOM 0 HE22 GLN A 86 5.924 6.904 -4.906 1.00 0.00 H new ATOM 1223 N THR A 87 0.668 2.342 -5.788 1.00 0.00 N ATOM 1224 CA THR A 87 0.448 0.906 -5.856 1.00 0.00 C ATOM 1225 C THR A 87 1.704 0.103 -6.214 1.00 0.00 C ATOM 1226 O THR A 87 2.368 -0.462 -5.352 1.00 0.00 O ATOM 1227 CB THR A 87 -0.657 0.594 -6.878 1.00 0.00 C ATOM 1228 OG1 THR A 87 -0.354 1.223 -8.133 1.00 0.00 O ATOM 1229 CG2 THR A 87 -1.991 1.094 -6.378 1.00 0.00 C ATOM 0 H THR A 87 0.697 2.817 -6.690 1.00 0.00 H new ATOM 0 HA THR A 87 0.152 0.599 -4.853 1.00 0.00 H new ATOM 0 HB THR A 87 -0.708 -0.486 -7.014 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.112 0.539 -8.792 1.00 0.00 H new ATOM 0 HG21 THR A 87 -2.764 0.866 -7.112 1.00 0.00 H new ATOM 0 HG22 THR A 87 -2.232 0.605 -5.434 1.00 0.00 H new ATOM 0 HG23 THR A 87 -1.942 2.172 -6.226 1.00 0.00 H new ATOM 1237 N HIS A 88 2.029 0.101 -7.495 1.00 0.00 N ATOM 1238 CA HIS A 88 2.977 -0.858 -8.086 1.00 0.00 C ATOM 1239 C HIS A 88 4.451 -0.554 -7.805 1.00 0.00 C ATOM 1240 O HIS A 88 5.334 -1.085 -8.475 1.00 0.00 O ATOM 1241 CB HIS A 88 2.750 -0.914 -9.594 1.00 0.00 C ATOM 1242 CG HIS A 88 1.503 -1.644 -9.985 1.00 0.00 C ATOM 1243 ND1 HIS A 88 0.245 -1.286 -9.543 1.00 0.00 N ATOM 1244 CD2 HIS A 88 1.329 -2.742 -10.751 1.00 0.00 C ATOM 1245 CE1 HIS A 88 -0.643 -2.138 -10.020 1.00 0.00 C ATOM 1246 NE2 HIS A 88 -0.011 -3.029 -10.756 1.00 0.00 N ATOM 0 H HIS A 88 1.646 0.765 -8.168 1.00 0.00 H new ATOM 0 HA HIS A 88 2.776 -1.818 -7.610 1.00 0.00 H new ATOM 0 HB2 HIS A 88 2.703 0.103 -9.984 1.00 0.00 H new ATOM 0 HB3 HIS A 88 3.607 -1.397 -10.064 1.00 0.00 H new ATOM 0 HD2 HIS A 88 2.103 -3.293 -11.265 1.00 0.00 H new ATOM 0 HE1 HIS A 88 -1.707 -2.109 -9.838 1.00 0.00 H new ATOM 0 HE2 HIS A 88 -0.448 -3.807 -11.250 1.00 0.00 H new ATOM 1255 N GLN A 89 4.724 0.277 -6.821 1.00 0.00 N ATOM 1256 CA GLN A 89 6.093 0.719 -6.556 1.00 0.00 C ATOM 1257 C GLN A 89 6.815 -0.193 -5.560 1.00 0.00 C ATOM 1258 O GLN A 89 7.555 0.288 -4.703 1.00 0.00 O ATOM 1259 CB GLN A 89 6.115 2.159 -6.056 1.00 0.00 C ATOM 1260 CG GLN A 89 4.792 2.871 -6.222 1.00 0.00 C ATOM 1261 CD GLN A 89 4.503 3.249 -7.659 1.00 0.00 C ATOM 1262 OE1 GLN A 89 5.409 3.566 -8.427 1.00 0.00 O ATOM 1263 NE2 GLN A 89 3.244 3.178 -8.037 1.00 0.00 N ATOM 0 H GLN A 89 4.024 0.664 -6.188 1.00 0.00 H new ATOM 0 HA GLN A 89 6.628 0.663 -7.504 1.00 0.00 H new ATOM 0 HB2 GLN A 89 6.393 2.166 -5.002 1.00 0.00 H new ATOM 0 HB3 GLN A 89 6.886 2.711 -6.593 1.00 0.00 H new ATOM 0 HG2 GLN A 89 3.991 2.230 -5.852 1.00 0.00 H new ATOM 0 HG3 GLN A 89 4.790 3.771 -5.607 1.00 0.00 H new ATOM 0 HE21 GLN A 89 2.524 2.910 -7.366 1.00 0.00 H new ATOM 0 HE22 GLN A 89 2.988 3.390 -9.001 1.00 0.00 H new ATOM 1272 N GLU A 90 6.560 -1.495 -5.648 1.00 0.00 N ATOM 1273 CA GLU A 90 7.188 -2.492 -4.766 1.00 0.00 C ATOM 1274 C GLU A 90 8.679 -2.229 -4.546 1.00 0.00 C ATOM 1275 O GLU A 90 9.146 -2.192 -3.404 1.00 0.00 O ATOM 1276 CB GLU A 90 7.020 -3.888 -5.358 1.00 0.00 C ATOM 1277 CG GLU A 90 7.450 -3.987 -6.817 1.00 0.00 C ATOM 1278 CD GLU A 90 7.348 -5.389 -7.376 1.00 0.00 C ATOM 1279 OE1 GLU A 90 8.182 -6.242 -7.008 1.00 0.00 O ATOM 1280 OE2 GLU A 90 6.450 -5.641 -8.202 1.00 0.00 O ATOM 0 H GLU A 90 5.915 -1.895 -6.329 1.00 0.00 H new ATOM 0 HA GLU A 90 6.687 -2.417 -3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 90 7.601 -4.596 -4.768 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.975 -4.186 -5.275 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.833 -3.318 -7.417 1.00 0.00 H new ATOM 0 HG3 GLU A 90 8.479 -3.640 -6.910 1.00 0.00 H new ATOM 1287 N GLU A 91 9.393 -2.008 -5.648 1.00 0.00 N ATOM 1288 CA GLU A 91 10.846 -1.818 -5.655 1.00 0.00 C ATOM 1289 C GLU A 91 11.290 -0.759 -4.646 1.00 0.00 C ATOM 1290 O GLU A 91 12.421 -0.780 -4.168 1.00 0.00 O ATOM 1291 CB GLU A 91 11.320 -1.453 -7.064 1.00 0.00 C ATOM 1292 CG GLU A 91 12.832 -1.507 -7.232 1.00 0.00 C ATOM 1293 CD GLU A 91 13.250 -1.581 -8.683 1.00 0.00 C ATOM 1294 OE1 GLU A 91 12.952 -2.607 -9.336 1.00 0.00 O ATOM 1295 OE2 GLU A 91 13.891 -0.637 -9.180 1.00 0.00 O ATOM 0 H GLU A 91 8.974 -1.955 -6.576 1.00 0.00 H new ATOM 0 HA GLU A 91 11.306 -2.760 -5.355 1.00 0.00 H new ATOM 0 HB2 GLU A 91 10.859 -2.132 -7.781 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.972 -0.449 -7.307 1.00 0.00 H new ATOM 0 HG2 GLU A 91 13.277 -0.624 -6.773 1.00 0.00 H new ATOM 0 HG3 GLU A 91 13.223 -2.374 -6.700 1.00 0.00 H new ATOM 1302 N ALA A 92 10.394 0.170 -4.350 1.00 0.00 N ATOM 1303 CA ALA A 92 10.715 1.337 -3.536 1.00 0.00 C ATOM 1304 C ALA A 92 11.324 0.953 -2.192 1.00 0.00 C ATOM 1305 O ALA A 92 12.255 1.601 -1.717 1.00 0.00 O ATOM 1306 CB ALA A 92 9.465 2.160 -3.318 1.00 0.00 C ATOM 0 H ALA A 92 9.425 0.138 -4.666 1.00 0.00 H new ATOM 0 HA ALA A 92 11.461 1.922 -4.075 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.705 3.032 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 92 9.072 2.486 -4.281 1.00 0.00 H new ATOM 0 HB3 ALA A 92 8.716 1.556 -2.806 1.00 0.00 H new ATOM 1312 N LEU A 93 10.799 -0.102 -1.588 1.00 0.00 N ATOM 1313 CA LEU A 93 11.284 -0.556 -0.297 1.00 0.00 C ATOM 1314 C LEU A 93 12.647 -1.214 -0.458 1.00 0.00 C ATOM 1315 O LEU A 93 13.497 -1.136 0.430 1.00 0.00 O ATOM 1316 CB LEU A 93 10.271 -1.530 0.318 1.00 0.00 C ATOM 1317 CG LEU A 93 10.731 -2.975 0.491 1.00 0.00 C ATOM 1318 CD1 LEU A 93 11.445 -3.149 1.822 1.00 0.00 C ATOM 1319 CD2 LEU A 93 9.548 -3.919 0.385 1.00 0.00 C ATOM 0 H LEU A 93 10.036 -0.659 -1.973 1.00 0.00 H new ATOM 0 HA LEU A 93 11.396 0.296 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 93 9.979 -1.146 1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 93 9.376 -1.529 -0.305 1.00 0.00 H new ATOM 0 HG LEU A 93 11.435 -3.217 -0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 93 11.767 -4.185 1.930 1.00 0.00 H new ATOM 0 HD12 LEU A 93 12.315 -2.493 1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 93 10.766 -2.894 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 93 9.890 -4.946 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 93 8.822 -3.681 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 93 9.081 -3.809 -0.594 1.00 0.00 H new ATOM 1331 N TYR A 94 12.849 -1.842 -1.607 1.00 0.00 N ATOM 1332 CA TYR A 94 14.082 -2.569 -1.876 1.00 0.00 C ATOM 1333 C TYR A 94 15.293 -1.642 -1.782 1.00 0.00 C ATOM 1334 O TYR A 94 16.104 -1.775 -0.864 1.00 0.00 O ATOM 1335 CB TYR A 94 13.973 -3.271 -3.235 1.00 0.00 C ATOM 1336 CG TYR A 94 15.282 -3.713 -3.855 1.00 0.00 C ATOM 1337 CD1 TYR A 94 16.120 -4.621 -3.218 1.00 0.00 C ATOM 1338 CD2 TYR A 94 15.665 -3.228 -5.099 1.00 0.00 C ATOM 1339 CE1 TYR A 94 17.304 -5.028 -3.806 1.00 0.00 C ATOM 1340 CE2 TYR A 94 16.844 -3.629 -5.690 1.00 0.00 C ATOM 1341 CZ TYR A 94 17.662 -4.527 -5.041 1.00 0.00 C ATOM 1342 OH TYR A 94 18.838 -4.928 -5.634 1.00 0.00 O ATOM 0 H TYR A 94 12.173 -1.863 -2.370 1.00 0.00 H new ATOM 0 HA TYR A 94 14.230 -3.337 -1.117 1.00 0.00 H new ATOM 0 HB2 TYR A 94 13.333 -4.146 -3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 94 13.472 -2.598 -3.931 1.00 0.00 H new ATOM 0 HD1 TYR A 94 15.843 -5.014 -2.251 1.00 0.00 H new ATOM 0 HD2 TYR A 94 15.027 -2.524 -5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 94 17.946 -5.735 -3.301 1.00 0.00 H new ATOM 0 HE2 TYR A 94 17.125 -3.241 -6.658 1.00 0.00 H new ATOM 0 HH TYR A 94 19.513 -4.225 -5.530 1.00 0.00 H new ATOM 1352 N GLU A 95 15.403 -0.695 -2.701 1.00 0.00 N ATOM 1353 CA GLU A 95 16.470 0.303 -2.644 1.00 0.00 C ATOM 1354 C GLU A 95 15.978 1.661 -3.143 1.00 0.00 C ATOM 1355 O GLU A 95 15.627 2.533 -2.348 1.00 0.00 O ATOM 1356 CB GLU A 95 17.693 -0.138 -3.457 1.00 0.00 C ATOM 1357 CG GLU A 95 18.304 -1.446 -2.987 1.00 0.00 C ATOM 1358 CD GLU A 95 19.699 -1.672 -3.527 1.00 0.00 C ATOM 1359 OE1 GLU A 95 19.836 -2.024 -4.716 1.00 0.00 O ATOM 1360 OE2 GLU A 95 20.669 -1.514 -2.758 1.00 0.00 O ATOM 0 H GLU A 95 14.770 -0.593 -3.495 1.00 0.00 H new ATOM 0 HA GLU A 95 16.766 0.398 -1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 95 17.405 -0.238 -4.503 1.00 0.00 H new ATOM 0 HB3 GLU A 95 18.451 0.644 -3.408 1.00 0.00 H new ATOM 0 HG2 GLU A 95 18.336 -1.456 -1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 95 17.663 -2.272 -3.294 1.00 0.00 H new ATOM 1367 N ASN A 96 15.921 1.814 -4.459 1.00 0.00 N ATOM 1368 CA ASN A 96 15.541 3.064 -5.083 1.00 0.00 C ATOM 1369 C ASN A 96 14.425 2.789 -6.052 1.00 0.00 C ATOM 1370 O ASN A 96 14.630 2.155 -7.085 1.00 0.00 O ATOM 1371 CB ASN A 96 16.709 3.716 -5.840 1.00 0.00 C ATOM 1372 CG ASN A 96 17.709 4.414 -4.935 1.00 0.00 C ATOM 1373 OD1 ASN A 96 17.955 3.992 -3.808 1.00 0.00 O ATOM 1374 ND2 ASN A 96 18.291 5.495 -5.428 1.00 0.00 N ATOM 0 H ASN A 96 16.139 1.070 -5.122 1.00 0.00 H new ATOM 0 HA ASN A 96 15.230 3.755 -4.299 1.00 0.00 H new ATOM 0 HB2 ASN A 96 17.228 2.951 -6.418 1.00 0.00 H new ATOM 0 HB3 ASN A 96 16.311 4.439 -6.552 1.00 0.00 H new ATOM 0 HD21 ASN A 96 18.970 6.009 -4.867 1.00 0.00 H new ATOM 0 HD22 ASN A 96 18.060 5.814 -6.369 1.00 0.00 H new ATOM 1381 N LEU A 97 13.245 3.235 -5.680 1.00 0.00 N ATOM 1382 CA LEU A 97 12.061 3.103 -6.515 1.00 0.00 C ATOM 1383 C LEU A 97 12.319 3.554 -7.945 1.00 0.00 C ATOM 1384 O LEU A 97 11.768 2.992 -8.885 1.00 0.00 O ATOM 1385 CB LEU A 97 10.883 3.864 -5.892 1.00 0.00 C ATOM 1386 CG LEU A 97 11.198 5.265 -5.368 1.00 0.00 C ATOM 1387 CD1 LEU A 97 11.120 6.278 -6.486 1.00 0.00 C ATOM 1388 CD2 LEU A 97 10.249 5.647 -4.246 1.00 0.00 C ATOM 0 H LEU A 97 13.074 3.701 -4.789 1.00 0.00 H new ATOM 0 HA LEU A 97 11.803 2.045 -6.563 1.00 0.00 H new ATOM 0 HB2 LEU A 97 10.092 3.945 -6.638 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.486 3.270 -5.069 1.00 0.00 H new ATOM 0 HG LEU A 97 12.214 5.259 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 97 11.347 7.270 -6.095 1.00 0.00 H new ATOM 0 HD12 LEU A 97 11.841 6.020 -7.262 1.00 0.00 H new ATOM 0 HD13 LEU A 97 10.116 6.276 -6.909 1.00 0.00 H new ATOM 0 HD21 LEU A 97 10.492 6.648 -3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 97 9.224 5.633 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 97 10.349 4.935 -3.427 1.00 0.00 H new ATOM 1400 N TYR A 98 13.161 4.578 -8.087 1.00 0.00 N ATOM 1401 CA TYR A 98 13.585 5.099 -9.389 1.00 0.00 C ATOM 1402 C TYR A 98 12.409 5.724 -10.161 1.00 0.00 C ATOM 1403 O TYR A 98 12.596 6.336 -11.214 1.00 0.00 O ATOM 1404 CB TYR A 98 14.254 3.989 -10.214 1.00 0.00 C ATOM 1405 CG TYR A 98 14.897 4.471 -11.497 1.00 0.00 C ATOM 1406 CD1 TYR A 98 16.017 5.293 -11.469 1.00 0.00 C ATOM 1407 CD2 TYR A 98 14.386 4.101 -12.734 1.00 0.00 C ATOM 1408 CE1 TYR A 98 16.609 5.734 -12.637 1.00 0.00 C ATOM 1409 CE2 TYR A 98 14.972 4.537 -13.906 1.00 0.00 C ATOM 1410 CZ TYR A 98 16.082 5.352 -13.853 1.00 0.00 C ATOM 1411 OH TYR A 98 16.671 5.787 -15.019 1.00 0.00 O ATOM 0 H TYR A 98 13.572 5.074 -7.296 1.00 0.00 H new ATOM 0 HA TYR A 98 14.313 5.891 -9.213 1.00 0.00 H new ATOM 0 HB2 TYR A 98 15.013 3.503 -9.601 1.00 0.00 H new ATOM 0 HB3 TYR A 98 13.508 3.232 -10.457 1.00 0.00 H new ATOM 0 HD1 TYR A 98 16.432 5.592 -10.518 1.00 0.00 H new ATOM 0 HD2 TYR A 98 13.516 3.462 -12.780 1.00 0.00 H new ATOM 0 HE1 TYR A 98 17.478 6.373 -12.598 1.00 0.00 H new ATOM 0 HE2 TYR A 98 14.562 4.240 -14.860 1.00 0.00 H new ATOM 0 HH TYR A 98 16.180 5.428 -15.787 1.00 0.00 H new ATOM 1421 N PHE A 99 11.203 5.583 -9.617 1.00 0.00 N ATOM 1422 CA PHE A 99 9.994 6.124 -10.228 1.00 0.00 C ATOM 1423 C PHE A 99 9.972 7.642 -10.101 1.00 0.00 C ATOM 1424 O PHE A 99 9.188 8.325 -10.760 1.00 0.00 O ATOM 1425 CB PHE A 99 8.748 5.515 -9.563 1.00 0.00 C ATOM 1426 CG PHE A 99 8.772 4.012 -9.522 1.00 0.00 C ATOM 1427 CD1 PHE A 99 9.075 3.289 -10.666 1.00 0.00 C ATOM 1428 CD2 PHE A 99 8.512 3.315 -8.344 1.00 0.00 C ATOM 1429 CE1 PHE A 99 9.124 1.910 -10.644 1.00 0.00 C ATOM 1430 CE2 PHE A 99 8.560 1.935 -8.322 1.00 0.00 C ATOM 1431 CZ PHE A 99 8.868 1.232 -9.469 1.00 0.00 C ATOM 0 H PHE A 99 11.037 5.090 -8.740 1.00 0.00 H new ATOM 0 HA PHE A 99 9.989 5.864 -11.287 1.00 0.00 H new ATOM 0 HB2 PHE A 99 8.663 5.898 -8.546 1.00 0.00 H new ATOM 0 HB3 PHE A 99 7.859 5.843 -10.102 1.00 0.00 H new ATOM 0 HD1 PHE A 99 9.276 3.813 -11.589 1.00 0.00 H new ATOM 0 HD2 PHE A 99 8.271 3.858 -7.442 1.00 0.00 H new ATOM 0 HE1 PHE A 99 9.362 1.362 -11.544 1.00 0.00 H new ATOM 0 HE2 PHE A 99 8.356 1.404 -7.404 1.00 0.00 H new ATOM 0 HZ PHE A 99 8.909 0.153 -9.447 1.00 0.00 H new ATOM 1441 N GLN A 100 10.845 8.154 -9.248 1.00 0.00 N ATOM 1442 CA GLN A 100 10.984 9.580 -9.041 1.00 0.00 C ATOM 1443 C GLN A 100 12.345 9.864 -8.425 1.00 0.00 C ATOM 1444 O GLN A 100 12.540 9.539 -7.236 1.00 0.00 O ATOM 1445 CB GLN A 100 9.865 10.108 -8.139 1.00 0.00 C ATOM 1446 CG GLN A 100 9.845 11.621 -8.015 1.00 0.00 C ATOM 1447 CD GLN A 100 9.809 12.314 -9.365 1.00 0.00 C ATOM 1448 OE1 GLN A 100 10.846 12.646 -9.933 1.00 0.00 O ATOM 1449 NE2 GLN A 100 8.615 12.525 -9.893 1.00 0.00 N ATOM 1450 OXT GLN A 100 13.226 10.384 -9.138 1.00 0.00 O ATOM 0 H GLN A 100 11.476 7.589 -8.681 1.00 0.00 H new ATOM 0 HA GLN A 100 10.907 10.091 -10.001 1.00 0.00 H new ATOM 0 HB2 GLN A 100 8.905 9.772 -8.531 1.00 0.00 H new ATOM 0 HB3 GLN A 100 9.974 9.672 -7.146 1.00 0.00 H new ATOM 0 HG2 GLN A 100 8.975 11.923 -7.432 1.00 0.00 H new ATOM 0 HG3 GLN A 100 10.727 11.949 -7.465 1.00 0.00 H new ATOM 0 HE21 GLN A 100 7.776 12.235 -9.390 1.00 0.00 H new ATOM 0 HE22 GLN A 100 8.533 12.978 -10.803 1.00 0.00 H new TER 1459 GLN A 100 HETATM 1460 FE1 FES A 201 1.905 -12.283 -0.757 1.00 0.00 FE HETATM 1461 FE2 FES A 201 0.582 -9.485 -1.468 1.00 0.00 FE HETATM 1462 S1 FES A 201 0.322 -11.571 -2.105 1.00 0.00 S HETATM 1463 S2 FES A 201 1.944 -10.248 0.076 1.00 0.00 S