USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 469 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 35 SER OG : rot 96:sc= 0.00349 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -130:sc= 0.0913 (180deg=-0.182) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 174:sc= -1.05 (180deg=-1.46) USER MOD Single : A 10 HIS : no HD1:sc= -4.29! C(o=-4.3!,f=-11!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 64:sc= 0.789 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -1.95 F(o=-4.1!,f=-2) USER MOD Single : A 29 THR OG1 : rot 66:sc= 0.913 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0945 K(o=-0.094,f=-2.1!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.0576 F(o=-1.6!,f=-0.058) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.58! C(o=-1.6!,f=-2.9!) USER MOD Single : A 56 ASN : amide:sc= -2.91! C(o=-2.9!,f=-3.5!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= -1.05 X(o=-1.1,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.145 10.870 1.505 1.00 0.00 N ATOM 2 CA ALA A 1 -2.464 10.287 1.879 1.00 0.00 C ATOM 3 C ALA A 1 -2.246 9.057 2.760 1.00 0.00 C ATOM 4 O ALA A 1 -1.190 8.872 3.331 1.00 0.00 O ATOM 5 CB ALA A 1 -3.221 9.882 0.613 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.149 11.891 1.701 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.394 10.414 2.061 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.970 10.712 0.492 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.046 11.027 2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.186 9.455 0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.377 10.760 -0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.640 9.142 0.063 1.00 0.00 H new ATOM 13 N ARG A 2 -3.238 8.214 2.874 1.00 0.00 N ATOM 14 CA ARG A 2 -3.093 6.993 3.718 1.00 0.00 C ATOM 15 C ARG A 2 -3.496 5.757 2.916 1.00 0.00 C ATOM 16 O ARG A 2 -4.480 5.758 2.203 1.00 0.00 O ATOM 17 CB ARG A 2 -3.996 7.110 4.948 1.00 0.00 C ATOM 18 CG ARG A 2 -3.830 5.870 5.831 1.00 0.00 C ATOM 19 CD ARG A 2 -4.787 5.956 7.020 1.00 0.00 C ATOM 20 NE ARG A 2 -4.539 4.811 7.941 1.00 0.00 N ATOM 21 CZ ARG A 2 -4.991 3.624 7.642 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.659 3.439 6.537 1.00 0.00 N ATOM 23 NH2 ARG A 2 -4.774 2.621 8.449 1.00 0.00 N ATOM 0 H ARG A 2 -4.144 8.319 2.418 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.053 6.899 4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.743 8.007 5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.036 7.211 4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.033 4.969 5.252 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.801 5.797 6.184 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.644 6.899 7.548 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.820 5.939 6.671 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.016 4.955 8.805 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.828 4.222 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.012 2.511 6.304 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.251 2.765 9.313 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.127 1.693 8.216 1.00 0.00 H new ATOM 37 N ASP A 3 -2.749 4.695 3.045 1.00 0.00 N ATOM 38 CA ASP A 3 -3.086 3.445 2.312 1.00 0.00 C ATOM 39 C ASP A 3 -3.612 2.418 3.316 1.00 0.00 C ATOM 40 O ASP A 3 -3.240 2.431 4.472 1.00 0.00 O ATOM 41 CB ASP A 3 -1.837 2.904 1.624 1.00 0.00 C ATOM 42 CG ASP A 3 -1.399 3.870 0.522 1.00 0.00 C ATOM 43 OD1 ASP A 3 -2.181 4.744 0.182 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.290 3.722 0.035 1.00 0.00 O ATOM 0 H ASP A 3 -1.915 4.641 3.630 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.845 3.646 1.556 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.035 2.778 2.351 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.040 1.921 1.200 1.00 0.00 H new ATOM 49 N ALA A 4 -4.477 1.536 2.892 1.00 0.00 N ATOM 50 CA ALA A 4 -5.029 0.524 3.836 1.00 0.00 C ATOM 51 C ALA A 4 -4.408 -0.847 3.566 1.00 0.00 C ATOM 52 O ALA A 4 -3.444 -1.237 4.191 1.00 0.00 O ATOM 53 CB ALA A 4 -6.545 0.437 3.654 1.00 0.00 C ATOM 0 H ALA A 4 -4.824 1.473 1.935 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.793 0.825 4.857 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.952 -0.303 4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.993 1.409 3.859 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.772 0.142 2.630 1.00 0.00 H new ATOM 59 N TYR A 5 -4.955 -1.589 2.647 1.00 0.00 N ATOM 60 CA TYR A 5 -4.397 -2.939 2.357 1.00 0.00 C ATOM 61 C TYR A 5 -3.490 -2.865 1.131 1.00 0.00 C ATOM 62 O TYR A 5 -3.007 -3.869 0.643 1.00 0.00 O ATOM 63 CB TYR A 5 -5.547 -3.907 2.078 1.00 0.00 C ATOM 64 CG TYR A 5 -6.542 -3.849 3.213 1.00 0.00 C ATOM 65 CD1 TYR A 5 -6.329 -4.601 4.372 1.00 0.00 C ATOM 66 CD2 TYR A 5 -7.678 -3.037 3.104 1.00 0.00 C ATOM 67 CE1 TYR A 5 -7.252 -4.545 5.423 1.00 0.00 C ATOM 68 CE2 TYR A 5 -8.602 -2.980 4.155 1.00 0.00 C ATOM 69 CZ TYR A 5 -8.389 -3.734 5.315 1.00 0.00 C ATOM 70 OH TYR A 5 -9.299 -3.679 6.351 1.00 0.00 O ATOM 0 H TYR A 5 -5.763 -1.321 2.085 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.820 -3.288 3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.035 -3.647 1.139 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.164 -4.921 1.968 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.452 -5.225 4.457 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.841 -2.455 2.209 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.087 -5.127 6.318 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.478 -2.355 4.070 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.028 -3.069 6.114 1.00 0.00 H new ATOM 80 N ILE A 6 -3.256 -1.682 0.631 1.00 0.00 N ATOM 81 CA ILE A 6 -2.388 -1.534 -0.568 1.00 0.00 C ATOM 82 C ILE A 6 -1.082 -0.839 -0.178 1.00 0.00 C ATOM 83 O ILE A 6 -1.044 -0.025 0.719 1.00 0.00 O ATOM 84 CB ILE A 6 -3.129 -0.694 -1.614 1.00 0.00 C ATOM 85 CG1 ILE A 6 -3.327 0.732 -1.092 1.00 0.00 C ATOM 86 CG2 ILE A 6 -4.494 -1.321 -1.898 1.00 0.00 C ATOM 87 CD1 ILE A 6 -4.110 1.547 -2.123 1.00 0.00 C ATOM 0 H ILE A 6 -3.631 -0.810 1.004 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.156 -2.516 -0.980 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.540 -0.664 -2.530 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.864 0.713 -0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.361 1.199 -0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.021 -0.724 -2.642 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.357 -2.334 -2.277 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.078 -1.353 -0.978 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.252 2.562 -1.753 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.555 1.577 -3.061 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.082 1.083 -2.291 1.00 0.00 H new ATOM 99 N ALA A 7 -0.010 -1.153 -0.853 1.00 0.00 N ATOM 100 CA ALA A 7 1.289 -0.506 -0.528 1.00 0.00 C ATOM 101 C ALA A 7 1.582 0.572 -1.571 1.00 0.00 C ATOM 102 O ALA A 7 2.578 1.261 -1.502 1.00 0.00 O ATOM 103 CB ALA A 7 2.405 -1.553 -0.551 1.00 0.00 C ATOM 0 H ALA A 7 0.021 -1.830 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 7 1.238 -0.058 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.356 -1.077 -0.313 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.192 -2.328 0.186 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.463 -2.002 -1.543 1.00 0.00 H new ATOM 109 N LYS A 8 0.719 0.714 -2.541 1.00 0.00 N ATOM 110 CA LYS A 8 0.936 1.736 -3.600 1.00 0.00 C ATOM 111 C LYS A 8 -0.352 2.546 -3.794 1.00 0.00 C ATOM 112 O LYS A 8 -1.374 2.241 -3.210 1.00 0.00 O ATOM 113 CB LYS A 8 1.323 1.030 -4.901 1.00 0.00 C ATOM 114 CG LYS A 8 1.631 -0.438 -4.601 1.00 0.00 C ATOM 115 CD LYS A 8 2.268 -1.091 -5.830 1.00 0.00 C ATOM 116 CE LYS A 8 1.660 -2.478 -6.050 1.00 0.00 C ATOM 117 NZ LYS A 8 2.042 -3.372 -4.921 1.00 0.00 N ATOM 0 H LYS A 8 -0.132 0.161 -2.644 1.00 0.00 H new ATOM 0 HA LYS A 8 1.738 2.415 -3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.511 1.104 -5.625 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.192 1.513 -5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.305 -0.511 -3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.715 -0.964 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.106 -0.468 -6.710 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.346 -1.174 -5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.575 -2.404 -6.119 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.011 -2.895 -6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.548 -4.282 -5.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.069 -3.532 -4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.776 -2.926 -4.020 1.00 0.00 H new ATOM 131 N PRO A 9 -0.302 3.581 -4.595 1.00 0.00 N ATOM 132 CA PRO A 9 -1.482 4.460 -4.850 1.00 0.00 C ATOM 133 C PRO A 9 -2.760 3.680 -5.192 1.00 0.00 C ATOM 134 O PRO A 9 -3.648 3.549 -4.374 1.00 0.00 O ATOM 135 CB PRO A 9 -1.044 5.322 -6.037 1.00 0.00 C ATOM 136 CG PRO A 9 0.445 5.356 -5.969 1.00 0.00 C ATOM 137 CD PRO A 9 0.883 4.030 -5.347 1.00 0.00 C ATOM 0 HA PRO A 9 -1.744 5.033 -3.961 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.385 4.895 -6.980 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.464 6.326 -5.971 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.876 5.479 -6.963 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.786 6.198 -5.367 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.169 3.306 -6.110 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.745 4.161 -4.693 1.00 0.00 H new ATOM 145 N HIS A 10 -2.867 3.175 -6.394 1.00 0.00 N ATOM 146 CA HIS A 10 -4.096 2.424 -6.782 1.00 0.00 C ATOM 147 C HIS A 10 -3.792 0.927 -6.875 1.00 0.00 C ATOM 148 O HIS A 10 -4.682 0.114 -7.027 1.00 0.00 O ATOM 149 CB HIS A 10 -4.582 2.925 -8.143 1.00 0.00 C ATOM 150 CG HIS A 10 -4.700 4.424 -8.113 1.00 0.00 C ATOM 151 ND1 HIS A 10 -5.591 5.080 -7.275 1.00 0.00 N ATOM 152 CD2 HIS A 10 -4.045 5.409 -8.811 1.00 0.00 C ATOM 153 CE1 HIS A 10 -5.448 6.403 -7.488 1.00 0.00 C ATOM 154 NE2 HIS A 10 -4.521 6.654 -8.414 1.00 0.00 N ATOM 0 H HIS A 10 -2.157 3.251 -7.122 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.866 2.585 -6.028 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.886 2.620 -8.924 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.547 2.478 -8.383 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.279 5.242 -9.554 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.014 7.165 -6.973 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.224 7.567 -8.758 1.00 0.00 H new ATOM 163 N ASN A 11 -2.544 0.556 -6.793 1.00 0.00 N ATOM 164 CA ASN A 11 -2.190 -0.889 -6.886 1.00 0.00 C ATOM 165 C ASN A 11 -1.900 -1.432 -5.486 1.00 0.00 C ATOM 166 O ASN A 11 -1.552 -0.693 -4.587 1.00 0.00 O ATOM 167 CB ASN A 11 -0.952 -1.048 -7.769 1.00 0.00 C ATOM 168 CG ASN A 11 -1.208 -0.391 -9.127 1.00 0.00 C ATOM 169 OD1 ASN A 11 -1.942 -0.916 -9.941 1.00 0.00 O ATOM 170 ND2 ASN A 11 -0.635 0.748 -9.405 1.00 0.00 N ATOM 0 H ASN A 11 -1.755 1.190 -6.666 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.020 -1.445 -7.322 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.088 -0.590 -7.288 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.720 -2.105 -7.902 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.803 1.197 -10.305 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.019 1.189 -8.722 1.00 0.00 H new ATOM 177 N CYS A 12 -2.053 -2.717 -5.292 1.00 0.00 N ATOM 178 CA CYS A 12 -1.799 -3.310 -3.946 1.00 0.00 C ATOM 179 C CYS A 12 -0.704 -4.375 -4.038 1.00 0.00 C ATOM 180 O CYS A 12 -0.202 -4.677 -5.102 1.00 0.00 O ATOM 181 CB CYS A 12 -3.085 -3.953 -3.425 1.00 0.00 C ATOM 182 SG CYS A 12 -3.359 -5.529 -4.273 1.00 0.00 S ATOM 0 H CYS A 12 -2.343 -3.382 -6.009 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.475 -2.522 -3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.014 -4.114 -2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.931 -3.286 -3.592 1.00 0.00 H new ATOM 187 N VAL A 13 -0.331 -4.942 -2.922 1.00 0.00 N ATOM 188 CA VAL A 13 0.733 -5.984 -2.926 1.00 0.00 C ATOM 189 C VAL A 13 0.111 -7.367 -2.737 1.00 0.00 C ATOM 190 O VAL A 13 -0.755 -7.564 -1.907 1.00 0.00 O ATOM 191 CB VAL A 13 1.711 -5.713 -1.784 1.00 0.00 C ATOM 192 CG1 VAL A 13 2.698 -6.877 -1.670 1.00 0.00 C ATOM 193 CG2 VAL A 13 2.477 -4.421 -2.071 1.00 0.00 C ATOM 0 H VAL A 13 -0.720 -4.726 -2.004 1.00 0.00 H new ATOM 0 HA VAL A 13 1.259 -5.953 -3.880 1.00 0.00 H new ATOM 0 HB VAL A 13 1.161 -5.612 -0.848 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.396 -6.684 -0.855 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.152 -7.799 -1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.250 -6.979 -2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.176 -4.224 -1.258 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.028 -4.525 -3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.774 -3.592 -2.154 1.00 0.00 H new ATOM 203 N TYR A 14 0.554 -8.329 -3.499 1.00 0.00 N ATOM 204 CA TYR A 14 0.001 -9.705 -3.361 1.00 0.00 C ATOM 205 C TYR A 14 0.711 -10.415 -2.207 1.00 0.00 C ATOM 206 O TYR A 14 0.136 -11.231 -1.517 1.00 0.00 O ATOM 207 CB TYR A 14 0.223 -10.478 -4.664 1.00 0.00 C ATOM 208 CG TYR A 14 1.682 -10.852 -4.792 1.00 0.00 C ATOM 209 CD1 TYR A 14 2.598 -9.927 -5.307 1.00 0.00 C ATOM 210 CD2 TYR A 14 2.116 -12.123 -4.398 1.00 0.00 C ATOM 211 CE1 TYR A 14 3.949 -10.274 -5.428 1.00 0.00 C ATOM 212 CE2 TYR A 14 3.467 -12.470 -4.520 1.00 0.00 C ATOM 213 CZ TYR A 14 4.383 -11.545 -5.035 1.00 0.00 C ATOM 214 OH TYR A 14 5.715 -11.887 -5.155 1.00 0.00 O ATOM 0 H TYR A 14 1.276 -8.221 -4.212 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.068 -9.656 -3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.395 -11.376 -4.675 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.083 -9.870 -5.515 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.263 -8.946 -5.611 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.409 -12.836 -4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.656 -9.561 -5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.802 -13.451 -4.217 1.00 0.00 H new ATOM 0 HH TYR A 14 5.847 -12.804 -4.836 1.00 0.00 H new ATOM 224 N GLU A 15 1.959 -10.101 -1.993 1.00 0.00 N ATOM 225 CA GLU A 15 2.715 -10.744 -0.882 1.00 0.00 C ATOM 226 C GLU A 15 4.092 -10.093 -0.773 1.00 0.00 C ATOM 227 O GLU A 15 5.005 -10.429 -1.502 1.00 0.00 O ATOM 228 CB GLU A 15 2.885 -12.237 -1.168 1.00 0.00 C ATOM 229 CG GLU A 15 3.429 -12.936 0.080 1.00 0.00 C ATOM 230 CD GLU A 15 2.356 -12.942 1.170 1.00 0.00 C ATOM 231 OE1 GLU A 15 1.188 -12.861 0.826 1.00 0.00 O ATOM 232 OE2 GLU A 15 2.720 -13.026 2.331 1.00 0.00 O ATOM 0 H GLU A 15 2.489 -9.424 -2.542 1.00 0.00 H new ATOM 0 HA GLU A 15 2.167 -10.616 0.052 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.929 -12.674 -1.455 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.567 -12.383 -2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.723 -13.957 -0.161 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.322 -12.423 0.437 1.00 0.00 H new ATOM 239 N CYS A 16 4.257 -9.168 0.131 1.00 0.00 N ATOM 240 CA CYS A 16 5.585 -8.513 0.274 1.00 0.00 C ATOM 241 C CYS A 16 6.590 -9.555 0.766 1.00 0.00 C ATOM 242 O CYS A 16 6.582 -9.952 1.915 1.00 0.00 O ATOM 243 CB CYS A 16 5.484 -7.358 1.273 1.00 0.00 C ATOM 244 SG CYS A 16 4.547 -7.887 2.730 1.00 0.00 S ATOM 0 H CYS A 16 3.535 -8.840 0.772 1.00 0.00 H new ATOM 0 HA CYS A 16 5.914 -8.112 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.481 -7.033 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.996 -6.503 0.806 1.00 0.00 H new ATOM 249 N PHE A 17 7.440 -10.020 -0.109 1.00 0.00 N ATOM 250 CA PHE A 17 8.433 -11.059 0.284 1.00 0.00 C ATOM 251 C PHE A 17 9.228 -10.599 1.507 1.00 0.00 C ATOM 252 O PHE A 17 9.468 -11.362 2.421 1.00 0.00 O ATOM 253 CB PHE A 17 9.382 -11.317 -0.888 1.00 0.00 C ATOM 254 CG PHE A 17 10.517 -10.322 -0.857 1.00 0.00 C ATOM 255 CD1 PHE A 17 10.326 -9.024 -1.346 1.00 0.00 C ATOM 256 CD2 PHE A 17 11.765 -10.701 -0.347 1.00 0.00 C ATOM 257 CE1 PHE A 17 11.382 -8.105 -1.324 1.00 0.00 C ATOM 258 CE2 PHE A 17 12.820 -9.782 -0.324 1.00 0.00 C ATOM 259 CZ PHE A 17 12.629 -8.484 -0.812 1.00 0.00 C ATOM 0 H PHE A 17 7.489 -9.723 -1.084 1.00 0.00 H new ATOM 0 HA PHE A 17 7.908 -11.979 0.539 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.775 -12.332 -0.833 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.841 -11.236 -1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.364 -8.732 -1.740 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.913 -11.703 0.029 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.235 -7.104 -1.702 1.00 0.00 H new ATOM 0 HE2 PHE A 17 13.782 -10.074 0.070 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.443 -7.775 -0.794 1.00 0.00 H new ATOM 269 N ASP A 18 9.639 -9.363 1.540 1.00 0.00 N ATOM 270 CA ASP A 18 10.413 -8.877 2.715 1.00 0.00 C ATOM 271 C ASP A 18 10.118 -7.396 2.954 1.00 0.00 C ATOM 272 O ASP A 18 10.901 -6.533 2.609 1.00 0.00 O ATOM 273 CB ASP A 18 11.910 -9.060 2.456 1.00 0.00 C ATOM 274 CG ASP A 18 12.688 -8.798 3.746 1.00 0.00 C ATOM 275 OD1 ASP A 18 12.051 -8.560 4.759 1.00 0.00 O ATOM 276 OD2 ASP A 18 13.906 -8.842 3.700 1.00 0.00 O ATOM 0 H ASP A 18 9.474 -8.672 0.809 1.00 0.00 H new ATOM 0 HA ASP A 18 10.122 -9.450 3.595 1.00 0.00 H new ATOM 0 HB2 ASP A 18 12.107 -10.071 2.099 1.00 0.00 H new ATOM 0 HB3 ASP A 18 12.241 -8.376 1.674 1.00 0.00 H new ATOM 281 N ALA A 19 8.999 -7.094 3.549 1.00 0.00 N ATOM 282 CA ALA A 19 8.659 -5.670 3.819 1.00 0.00 C ATOM 283 C ALA A 19 9.640 -5.105 4.846 1.00 0.00 C ATOM 284 O ALA A 19 9.955 -3.932 4.839 1.00 0.00 O ATOM 285 CB ALA A 19 7.236 -5.582 4.368 1.00 0.00 C ATOM 0 H ALA A 19 8.304 -7.773 3.860 1.00 0.00 H new ATOM 0 HA ALA A 19 8.726 -5.095 2.895 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.986 -4.540 4.566 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.538 -5.990 3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.167 -6.154 5.293 1.00 0.00 H new ATOM 291 N PHE A 20 10.124 -5.934 5.729 1.00 0.00 N ATOM 292 CA PHE A 20 11.083 -5.448 6.757 1.00 0.00 C ATOM 293 C PHE A 20 12.273 -4.785 6.063 1.00 0.00 C ATOM 294 O PHE A 20 12.765 -3.762 6.497 1.00 0.00 O ATOM 295 CB PHE A 20 11.574 -6.628 7.596 1.00 0.00 C ATOM 296 CG PHE A 20 12.445 -6.120 8.719 1.00 0.00 C ATOM 297 CD1 PHE A 20 11.862 -5.684 9.915 1.00 0.00 C ATOM 298 CD2 PHE A 20 13.837 -6.086 8.566 1.00 0.00 C ATOM 299 CE1 PHE A 20 12.669 -5.212 10.957 1.00 0.00 C ATOM 300 CE2 PHE A 20 14.644 -5.614 9.608 1.00 0.00 C ATOM 301 CZ PHE A 20 14.061 -5.177 10.804 1.00 0.00 C ATOM 0 H PHE A 20 9.896 -6.927 5.782 1.00 0.00 H new ATOM 0 HA PHE A 20 10.588 -4.725 7.405 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.725 -7.178 8.001 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.136 -7.323 6.972 1.00 0.00 H new ATOM 0 HD1 PHE A 20 10.789 -5.712 10.034 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.288 -6.424 7.644 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.218 -4.875 11.879 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.717 -5.587 9.489 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.684 -4.813 11.608 1.00 0.00 H new ATOM 311 N SER A 21 12.744 -5.359 4.988 1.00 0.00 N ATOM 312 CA SER A 21 13.902 -4.753 4.276 1.00 0.00 C ATOM 313 C SER A 21 13.557 -3.322 3.870 1.00 0.00 C ATOM 314 O SER A 21 14.285 -2.396 4.169 1.00 0.00 O ATOM 315 CB SER A 21 14.219 -5.576 3.027 1.00 0.00 C ATOM 316 OG SER A 21 15.449 -5.128 2.470 1.00 0.00 O ATOM 0 H SER A 21 12.378 -6.217 4.575 1.00 0.00 H new ATOM 0 HA SER A 21 14.770 -4.744 4.935 1.00 0.00 H new ATOM 0 HB2 SER A 21 14.285 -6.634 3.281 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.417 -5.474 2.296 1.00 0.00 H new ATOM 0 HG SER A 21 15.657 -5.654 1.670 1.00 0.00 H new ATOM 322 N SER A 22 12.444 -3.136 3.206 1.00 0.00 N ATOM 323 CA SER A 22 12.032 -1.762 2.783 1.00 0.00 C ATOM 324 C SER A 22 11.103 -1.842 1.567 1.00 0.00 C ATOM 325 O SER A 22 10.816 -0.845 0.939 1.00 0.00 O ATOM 326 CB SER A 22 13.265 -0.940 2.401 1.00 0.00 C ATOM 327 OG SER A 22 13.739 -0.243 3.547 1.00 0.00 O ATOM 0 H SER A 22 11.800 -3.880 2.937 1.00 0.00 H new ATOM 0 HA SER A 22 11.512 -1.287 3.615 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.045 -1.593 2.010 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.014 -0.234 1.609 1.00 0.00 H new ATOM 0 HG SER A 22 14.030 -0.888 4.225 1.00 0.00 H new ATOM 333 N TYR A 23 10.639 -3.011 1.215 1.00 0.00 N ATOM 334 CA TYR A 23 9.744 -3.112 0.024 1.00 0.00 C ATOM 335 C TYR A 23 8.487 -2.265 0.236 1.00 0.00 C ATOM 336 O TYR A 23 8.240 -1.312 -0.479 1.00 0.00 O ATOM 337 CB TYR A 23 9.338 -4.570 -0.192 1.00 0.00 C ATOM 338 CG TYR A 23 8.516 -4.673 -1.454 1.00 0.00 C ATOM 339 CD1 TYR A 23 7.126 -4.531 -1.393 1.00 0.00 C ATOM 340 CD2 TYR A 23 9.144 -4.909 -2.683 1.00 0.00 C ATOM 341 CE1 TYR A 23 6.361 -4.624 -2.562 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.379 -5.002 -3.852 1.00 0.00 C ATOM 343 CZ TYR A 23 6.989 -4.860 -3.792 1.00 0.00 C ATOM 344 OH TYR A 23 6.234 -4.951 -4.944 1.00 0.00 O ATOM 0 H TYR A 23 10.837 -3.890 1.693 1.00 0.00 H new ATOM 0 HA TYR A 23 10.281 -2.746 -0.851 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.224 -5.200 -0.268 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.764 -4.931 0.661 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.643 -4.350 -0.444 1.00 0.00 H new ATOM 0 HD2 TYR A 23 10.217 -5.019 -2.729 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.288 -4.514 -2.516 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.863 -5.183 -4.800 1.00 0.00 H new ATOM 0 HH TYR A 23 6.824 -5.116 -5.709 1.00 0.00 H new ATOM 354 N CYS A 24 7.691 -2.598 1.214 1.00 0.00 N ATOM 355 CA CYS A 24 6.454 -1.804 1.464 1.00 0.00 C ATOM 356 C CYS A 24 6.849 -0.392 1.895 1.00 0.00 C ATOM 357 O CYS A 24 6.395 0.592 1.342 1.00 0.00 O ATOM 358 CB CYS A 24 5.628 -2.468 2.571 1.00 0.00 C ATOM 359 SG CYS A 24 3.937 -1.814 2.546 1.00 0.00 S ATOM 0 H CYS A 24 7.842 -3.382 1.849 1.00 0.00 H new ATOM 0 HA CYS A 24 5.856 -1.758 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.613 -3.549 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.086 -2.281 3.542 1.00 0.00 H new ATOM 364 N ASN A 25 7.698 -0.289 2.876 1.00 0.00 N ATOM 365 CA ASN A 25 8.135 1.053 3.345 1.00 0.00 C ATOM 366 C ASN A 25 8.808 1.793 2.189 1.00 0.00 C ATOM 367 O ASN A 25 8.684 2.994 2.049 1.00 0.00 O ATOM 368 CB ASN A 25 9.126 0.893 4.499 1.00 0.00 C ATOM 369 CG ASN A 25 8.442 0.168 5.657 1.00 0.00 C ATOM 370 OD1 ASN A 25 7.245 -0.326 5.485 1.00 0.00 O flip ATOM 371 ND2 ASN A 25 9.002 0.041 6.728 1.00 0.00 N flip ATOM 0 H ASN A 25 8.109 -1.078 3.375 1.00 0.00 H new ATOM 0 HA ASN A 25 7.271 1.622 3.690 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.999 0.331 4.168 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.481 1.870 4.826 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.937 0.426 6.864 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.537 -0.451 7.491 1.00 0.00 H new ATOM 378 N GLY A 26 9.521 1.083 1.357 1.00 0.00 N ATOM 379 CA GLY A 26 10.200 1.745 0.209 1.00 0.00 C ATOM 380 C GLY A 26 9.158 2.463 -0.645 1.00 0.00 C ATOM 381 O GLY A 26 9.355 3.585 -1.066 1.00 0.00 O ATOM 0 H GLY A 26 9.662 0.075 1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.943 2.456 0.571 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.732 1.006 -0.390 1.00 0.00 H new ATOM 385 N VAL A 27 8.044 1.831 -0.899 1.00 0.00 N ATOM 386 CA VAL A 27 6.996 2.497 -1.719 1.00 0.00 C ATOM 387 C VAL A 27 6.511 3.741 -0.977 1.00 0.00 C ATOM 388 O VAL A 27 6.347 4.798 -1.555 1.00 0.00 O ATOM 389 CB VAL A 27 5.824 1.541 -1.941 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.723 2.260 -2.720 1.00 0.00 C ATOM 391 CG2 VAL A 27 6.301 0.325 -2.738 1.00 0.00 C ATOM 0 H VAL A 27 7.817 0.890 -0.577 1.00 0.00 H new ATOM 0 HA VAL A 27 7.409 2.778 -2.688 1.00 0.00 H new ATOM 0 HB VAL A 27 5.434 1.213 -0.977 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.886 1.580 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.383 3.127 -2.153 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.113 2.587 -3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.465 -0.357 -2.896 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.690 0.652 -3.702 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.087 -0.187 -2.184 1.00 0.00 H new ATOM 401 N CYS A 28 6.296 3.628 0.305 1.00 0.00 N ATOM 402 CA CYS A 28 5.838 4.808 1.090 1.00 0.00 C ATOM 403 C CYS A 28 6.929 5.881 1.067 1.00 0.00 C ATOM 404 O CYS A 28 6.654 7.064 1.107 1.00 0.00 O ATOM 405 CB CYS A 28 5.564 4.393 2.538 1.00 0.00 C ATOM 406 SG CYS A 28 4.023 3.446 2.622 1.00 0.00 S ATOM 0 H CYS A 28 6.418 2.770 0.842 1.00 0.00 H new ATOM 0 HA CYS A 28 4.922 5.202 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.391 3.793 2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.494 5.277 3.172 1.00 0.00 H new ATOM 411 N THR A 29 8.169 5.473 1.005 1.00 0.00 N ATOM 412 CA THR A 29 9.279 6.468 0.983 1.00 0.00 C ATOM 413 C THR A 29 9.114 7.395 -0.219 1.00 0.00 C ATOM 414 O THR A 29 9.182 8.602 -0.102 1.00 0.00 O ATOM 415 CB THR A 29 10.614 5.727 0.865 1.00 0.00 C ATOM 416 OG1 THR A 29 10.717 4.772 1.913 1.00 0.00 O ATOM 417 CG2 THR A 29 11.766 6.727 0.968 1.00 0.00 C ATOM 0 H THR A 29 8.460 4.496 0.969 1.00 0.00 H new ATOM 0 HA THR A 29 9.258 7.056 1.901 1.00 0.00 H new ATOM 0 HB THR A 29 10.664 5.218 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.033 4.080 1.793 1.00 0.00 H new ATOM 0 HG21 THR A 29 12.715 6.198 0.884 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.686 7.459 0.164 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.719 7.238 1.930 1.00 0.00 H new ATOM 425 N LYS A 30 8.892 6.837 -1.374 1.00 0.00 N ATOM 426 CA LYS A 30 8.715 7.679 -2.588 1.00 0.00 C ATOM 427 C LYS A 30 7.455 8.530 -2.430 1.00 0.00 C ATOM 428 O LYS A 30 7.436 9.701 -2.753 1.00 0.00 O ATOM 429 CB LYS A 30 8.582 6.768 -3.809 1.00 0.00 C ATOM 430 CG LYS A 30 9.909 6.042 -4.035 1.00 0.00 C ATOM 431 CD LYS A 30 9.647 4.550 -4.245 1.00 0.00 C ATOM 432 CE LYS A 30 8.793 4.351 -5.499 1.00 0.00 C ATOM 433 NZ LYS A 30 9.100 3.023 -6.103 1.00 0.00 N ATOM 0 H LYS A 30 8.825 5.831 -1.531 1.00 0.00 H new ATOM 0 HA LYS A 30 9.575 8.336 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.780 6.047 -3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.319 7.354 -4.689 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.420 6.458 -4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.566 6.189 -3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.591 4.015 -4.347 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.138 4.134 -3.376 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.735 4.411 -5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.994 5.145 -6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.520 2.887 -6.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.107 2.983 -6.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.887 2.272 -5.416 1.00 0.00 H new ATOM 447 N ASN A 31 6.408 7.947 -1.920 1.00 0.00 N ATOM 448 CA ASN A 31 5.147 8.712 -1.720 1.00 0.00 C ATOM 449 C ASN A 31 5.405 9.850 -0.731 1.00 0.00 C ATOM 450 O ASN A 31 4.785 10.893 -0.791 1.00 0.00 O ATOM 451 CB ASN A 31 4.067 7.783 -1.160 1.00 0.00 C ATOM 452 CG ASN A 31 2.701 8.462 -1.274 1.00 0.00 C ATOM 453 OD1 ASN A 31 2.555 9.448 -1.969 1.00 0.00 O ATOM 454 ND2 ASN A 31 1.686 7.971 -0.617 1.00 0.00 N ATOM 0 H ASN A 31 6.371 6.969 -1.632 1.00 0.00 H new ATOM 0 HA ASN A 31 4.810 9.121 -2.673 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.063 6.841 -1.708 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.281 7.545 -0.118 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.770 8.415 -0.687 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.808 7.143 -0.034 1.00 0.00 H new ATOM 461 N GLY A 32 6.311 9.648 0.186 1.00 0.00 N ATOM 462 CA GLY A 32 6.608 10.705 1.192 1.00 0.00 C ATOM 463 C GLY A 32 5.886 10.367 2.494 1.00 0.00 C ATOM 464 O GLY A 32 5.934 11.107 3.458 1.00 0.00 O ATOM 0 H GLY A 32 6.860 8.793 0.282 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.682 10.771 1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.284 11.678 0.823 1.00 0.00 H new ATOM 468 N ALA A 33 5.215 9.248 2.530 1.00 0.00 N ATOM 469 CA ALA A 33 4.486 8.850 3.765 1.00 0.00 C ATOM 470 C ALA A 33 5.490 8.551 4.881 1.00 0.00 C ATOM 471 O ALA A 33 6.618 8.177 4.631 1.00 0.00 O ATOM 472 CB ALA A 33 3.648 7.601 3.485 1.00 0.00 C ATOM 0 H ALA A 33 5.141 8.591 1.754 1.00 0.00 H new ATOM 0 HA ALA A 33 3.832 9.665 4.075 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.115 7.310 4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.930 7.815 2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.302 6.787 3.172 1.00 0.00 H new ATOM 478 N LYS A 34 5.087 8.718 6.110 1.00 0.00 N ATOM 479 CA LYS A 34 6.013 8.450 7.245 1.00 0.00 C ATOM 480 C LYS A 34 6.502 7.002 7.194 1.00 0.00 C ATOM 481 O LYS A 34 7.650 6.735 6.902 1.00 0.00 O ATOM 482 CB LYS A 34 5.266 8.669 8.561 1.00 0.00 C ATOM 483 CG LYS A 34 6.250 8.604 9.731 1.00 0.00 C ATOM 484 CD LYS A 34 5.526 8.083 10.973 1.00 0.00 C ATOM 485 CE LYS A 34 4.435 9.074 11.385 1.00 0.00 C ATOM 486 NZ LYS A 34 4.415 9.201 12.870 1.00 0.00 N ATOM 0 H LYS A 34 4.153 9.029 6.378 1.00 0.00 H new ATOM 0 HA LYS A 34 6.867 9.124 7.175 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.764 9.637 8.549 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.492 7.911 8.682 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.086 7.950 9.482 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.666 9.592 9.926 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.086 7.107 10.767 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.235 7.947 11.790 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.621 10.046 10.929 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.464 8.733 11.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.674 9.874 13.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.218 8.272 13.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.339 9.545 13.201 1.00 0.00 H new ATOM 500 N SER A 35 5.641 6.065 7.489 1.00 0.00 N ATOM 501 CA SER A 35 6.065 4.639 7.469 1.00 0.00 C ATOM 502 C SER A 35 4.918 3.753 6.978 1.00 0.00 C ATOM 503 O SER A 35 3.789 4.185 6.859 1.00 0.00 O ATOM 504 CB SER A 35 6.469 4.210 8.880 1.00 0.00 C ATOM 505 OG SER A 35 5.313 4.161 9.705 1.00 0.00 O ATOM 0 H SER A 35 4.666 6.226 7.742 1.00 0.00 H new ATOM 0 HA SER A 35 6.912 4.530 6.792 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.951 3.233 8.851 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.194 4.911 9.292 1.00 0.00 H new ATOM 0 HG SER A 35 4.976 3.241 9.742 1.00 0.00 H new ATOM 511 N GLY A 36 5.205 2.510 6.704 1.00 0.00 N ATOM 512 CA GLY A 36 4.145 1.578 6.233 1.00 0.00 C ATOM 513 C GLY A 36 4.381 0.197 6.849 1.00 0.00 C ATOM 514 O GLY A 36 5.501 -0.173 7.143 1.00 0.00 O ATOM 0 H GLY A 36 6.135 2.099 6.787 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.162 1.953 6.517 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.159 1.512 5.145 1.00 0.00 H new ATOM 518 N TYR A 37 3.338 -0.567 7.052 1.00 0.00 N ATOM 519 CA TYR A 37 3.507 -1.923 7.655 1.00 0.00 C ATOM 520 C TYR A 37 2.922 -2.984 6.722 1.00 0.00 C ATOM 521 O TYR A 37 1.837 -2.826 6.193 1.00 0.00 O ATOM 522 CB TYR A 37 2.772 -1.973 8.995 1.00 0.00 C ATOM 523 CG TYR A 37 3.277 -0.868 9.889 1.00 0.00 C ATOM 524 CD1 TYR A 37 2.695 0.404 9.824 1.00 0.00 C ATOM 525 CD2 TYR A 37 4.322 -1.116 10.786 1.00 0.00 C ATOM 526 CE1 TYR A 37 3.161 1.430 10.655 1.00 0.00 C ATOM 527 CE2 TYR A 37 4.788 -0.089 11.617 1.00 0.00 C ATOM 528 CZ TYR A 37 4.207 1.183 11.552 1.00 0.00 C ATOM 529 OH TYR A 37 4.667 2.194 12.371 1.00 0.00 O ATOM 0 H TYR A 37 2.377 -0.310 6.826 1.00 0.00 H new ATOM 0 HA TYR A 37 4.569 -2.120 7.805 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.699 -1.865 8.837 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.929 -2.941 9.472 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.887 0.594 9.133 1.00 0.00 H new ATOM 0 HD2 TYR A 37 4.769 -2.098 10.838 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.714 2.412 10.604 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.596 -0.279 12.308 1.00 0.00 H new ATOM 0 HH TYR A 37 5.395 1.854 12.933 1.00 0.00 H new ATOM 539 N CYS A 38 3.626 -4.069 6.531 1.00 0.00 N ATOM 540 CA CYS A 38 3.110 -5.154 5.646 1.00 0.00 C ATOM 541 C CYS A 38 2.772 -6.378 6.495 1.00 0.00 C ATOM 542 O CYS A 38 3.635 -6.991 7.092 1.00 0.00 O ATOM 543 CB CYS A 38 4.175 -5.538 4.616 1.00 0.00 C ATOM 544 SG CYS A 38 3.380 -6.296 3.176 1.00 0.00 S ATOM 0 H CYS A 38 4.538 -4.250 6.951 1.00 0.00 H new ATOM 0 HA CYS A 38 2.218 -4.801 5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.736 -4.655 4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.889 -6.233 5.058 1.00 0.00 H new ATOM 549 N GLN A 39 1.523 -6.738 6.549 1.00 0.00 N ATOM 550 CA GLN A 39 1.115 -7.922 7.352 1.00 0.00 C ATOM 551 C GLN A 39 0.211 -8.805 6.494 1.00 0.00 C ATOM 552 O GLN A 39 -0.246 -8.393 5.446 1.00 0.00 O ATOM 553 CB GLN A 39 0.381 -7.450 8.606 1.00 0.00 C ATOM 554 CG GLN A 39 1.344 -6.607 9.446 1.00 0.00 C ATOM 555 CD GLN A 39 0.666 -6.173 10.747 1.00 0.00 C ATOM 556 OE1 GLN A 39 -0.598 -6.429 10.926 1.00 0.00 O flip ATOM 557 NE2 GLN A 39 1.294 -5.586 11.605 1.00 0.00 N flip ATOM 0 H GLN A 39 0.761 -6.260 6.068 1.00 0.00 H new ATOM 0 HA GLN A 39 1.988 -8.498 7.659 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.496 -6.863 8.333 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.026 -8.305 9.181 1.00 0.00 H new ATOM 0 HG2 GLN A 39 2.243 -7.182 9.670 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.659 -5.730 8.881 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.284 -5.385 11.465 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.831 -5.294 12.466 1.00 0.00 H new ATOM 566 N ILE A 40 -0.033 -10.021 6.906 1.00 0.00 N ATOM 567 CA ILE A 40 -0.886 -10.919 6.076 1.00 0.00 C ATOM 568 C ILE A 40 -2.277 -11.069 6.676 1.00 0.00 C ATOM 569 O ILE A 40 -2.460 -11.083 7.878 1.00 0.00 O ATOM 570 CB ILE A 40 -0.241 -12.299 5.980 1.00 0.00 C ATOM 571 CG1 ILE A 40 -0.089 -12.898 7.382 1.00 0.00 C ATOM 572 CG2 ILE A 40 1.135 -12.177 5.325 1.00 0.00 C ATOM 573 CD1 ILE A 40 0.472 -14.316 7.272 1.00 0.00 C ATOM 0 H ILE A 40 0.318 -10.428 7.773 1.00 0.00 H new ATOM 0 HA ILE A 40 -0.976 -10.473 5.086 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.874 -12.950 5.377 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.576 -12.278 7.984 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.054 -12.915 7.888 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.594 -13.163 5.257 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.026 -11.758 4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.767 -11.523 5.926 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.580 -14.743 8.269 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -0.209 -14.932 6.686 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.446 -14.285 6.783 1.00 0.00 H new ATOM 585 N LEU A 41 -3.258 -11.197 5.829 1.00 0.00 N ATOM 586 CA LEU A 41 -4.646 -11.366 6.298 1.00 0.00 C ATOM 587 C LEU A 41 -5.106 -12.792 5.997 1.00 0.00 C ATOM 588 O LEU A 41 -4.778 -13.356 4.973 1.00 0.00 O ATOM 589 CB LEU A 41 -5.538 -10.377 5.560 1.00 0.00 C ATOM 590 CG LEU A 41 -5.028 -8.952 5.783 1.00 0.00 C ATOM 591 CD1 LEU A 41 -5.982 -7.958 5.120 1.00 0.00 C ATOM 592 CD2 LEU A 41 -4.958 -8.662 7.285 1.00 0.00 C ATOM 0 H LEU A 41 -3.147 -11.191 4.815 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.704 -11.185 7.371 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.548 -10.607 4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.565 -10.465 5.914 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.035 -8.852 5.346 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.618 -6.943 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.034 -8.161 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.975 -8.060 5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.595 -7.647 7.443 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.951 -8.764 7.722 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.278 -9.369 7.761 1.00 0.00 H new ATOM 604 N GLY A 42 -5.864 -13.383 6.876 1.00 0.00 N ATOM 605 CA GLY A 42 -6.338 -14.772 6.629 1.00 0.00 C ATOM 606 C GLY A 42 -7.063 -14.842 5.283 1.00 0.00 C ATOM 607 O GLY A 42 -7.072 -15.864 4.626 1.00 0.00 O ATOM 0 H GLY A 42 -6.175 -12.966 7.753 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.493 -15.460 6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.008 -15.085 7.430 1.00 0.00 H new ATOM 611 N THR A 43 -7.684 -13.769 4.870 1.00 0.00 N ATOM 612 CA THR A 43 -8.419 -13.787 3.573 1.00 0.00 C ATOM 613 C THR A 43 -7.514 -13.318 2.429 1.00 0.00 C ATOM 614 O THR A 43 -7.076 -14.103 1.610 1.00 0.00 O ATOM 615 CB THR A 43 -9.633 -12.860 3.668 1.00 0.00 C ATOM 616 OG1 THR A 43 -10.533 -13.359 4.648 1.00 0.00 O ATOM 617 CG2 THR A 43 -10.337 -12.797 2.311 1.00 0.00 C ATOM 0 H THR A 43 -7.714 -12.883 5.374 1.00 0.00 H new ATOM 0 HA THR A 43 -8.740 -14.808 3.368 1.00 0.00 H new ATOM 0 HB THR A 43 -9.305 -11.860 3.951 1.00 0.00 H new ATOM 0 HG1 THR A 43 -11.310 -12.765 4.711 1.00 0.00 H new ATOM 0 HG21 THR A 43 -11.201 -12.137 2.380 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.646 -12.413 1.560 1.00 0.00 H new ATOM 0 HG23 THR A 43 -10.666 -13.796 2.025 1.00 0.00 H new ATOM 625 N TYR A 44 -7.246 -12.044 2.354 1.00 0.00 N ATOM 626 CA TYR A 44 -6.389 -11.520 1.249 1.00 0.00 C ATOM 627 C TYR A 44 -4.991 -12.139 1.316 1.00 0.00 C ATOM 628 O TYR A 44 -4.411 -12.490 0.308 1.00 0.00 O ATOM 629 CB TYR A 44 -6.279 -10.000 1.371 1.00 0.00 C ATOM 630 CG TYR A 44 -7.644 -9.380 1.177 1.00 0.00 C ATOM 631 CD1 TYR A 44 -8.111 -9.109 -0.115 1.00 0.00 C ATOM 632 CD2 TYR A 44 -8.439 -9.078 2.288 1.00 0.00 C ATOM 633 CE1 TYR A 44 -9.375 -8.535 -0.295 1.00 0.00 C ATOM 634 CE2 TYR A 44 -9.703 -8.504 2.107 1.00 0.00 C ATOM 635 CZ TYR A 44 -10.171 -8.233 0.816 1.00 0.00 C ATOM 636 OH TYR A 44 -11.417 -7.666 0.638 1.00 0.00 O ATOM 0 H TYR A 44 -7.583 -11.340 3.011 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.844 -11.784 0.294 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.881 -9.731 2.349 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.583 -9.614 0.626 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.497 -9.343 -0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.078 -9.287 3.284 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.736 -8.325 -1.291 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.317 -8.270 2.964 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.838 -7.521 1.511 1.00 0.00 H new ATOM 646 N GLY A 45 -4.444 -12.284 2.490 1.00 0.00 N ATOM 647 CA GLY A 45 -3.084 -12.885 2.605 1.00 0.00 C ATOM 648 C GLY A 45 -2.028 -11.780 2.695 1.00 0.00 C ATOM 649 O GLY A 45 -1.002 -11.947 3.321 1.00 0.00 O ATOM 0 H GLY A 45 -4.877 -12.014 3.373 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.032 -13.521 3.488 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.884 -13.521 1.742 1.00 0.00 H new ATOM 653 N ASN A 46 -2.263 -10.655 2.074 1.00 0.00 N ATOM 654 CA ASN A 46 -1.263 -9.553 2.135 1.00 0.00 C ATOM 655 C ASN A 46 -1.976 -8.206 2.273 1.00 0.00 C ATOM 656 O ASN A 46 -2.818 -7.853 1.472 1.00 0.00 O ATOM 657 CB ASN A 46 -0.419 -9.551 0.862 1.00 0.00 C ATOM 658 CG ASN A 46 0.698 -8.516 1.005 1.00 0.00 C ATOM 659 OD1 ASN A 46 0.662 -7.478 0.377 1.00 0.00 O ATOM 660 ND2 ASN A 46 1.690 -8.752 1.820 1.00 0.00 N ATOM 0 H ASN A 46 -3.101 -10.453 1.529 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.618 -9.709 3.000 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.005 -10.540 0.690 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -1.041 -9.316 -0.002 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.435 -8.064 1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.720 -9.624 2.348 1.00 0.00 H new ATOM 667 N GLY A 47 -1.637 -7.446 3.278 1.00 0.00 N ATOM 668 CA GLY A 47 -2.286 -6.116 3.460 1.00 0.00 C ATOM 669 C GLY A 47 -1.238 -5.099 3.915 1.00 0.00 C ATOM 670 O GLY A 47 -0.718 -5.183 5.010 1.00 0.00 O ATOM 0 H GLY A 47 -0.939 -7.688 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.743 -5.791 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.085 -6.187 4.198 1.00 0.00 H new ATOM 674 N CYS A 48 -0.925 -4.138 3.085 1.00 0.00 N ATOM 675 CA CYS A 48 0.091 -3.116 3.474 1.00 0.00 C ATOM 676 C CYS A 48 -0.596 -1.766 3.683 1.00 0.00 C ATOM 677 O CYS A 48 -1.155 -1.202 2.763 1.00 0.00 O ATOM 678 CB CYS A 48 1.138 -2.982 2.362 1.00 0.00 C ATOM 679 SG CYS A 48 2.777 -3.405 3.009 1.00 0.00 S ATOM 0 H CYS A 48 -1.329 -4.017 2.156 1.00 0.00 H new ATOM 0 HA CYS A 48 0.578 -3.427 4.398 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.885 -3.639 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.142 -1.963 1.974 1.00 0.00 H new ATOM 684 N TRP A 49 -0.547 -1.233 4.879 1.00 0.00 N ATOM 685 CA TRP A 49 -1.190 0.090 5.124 1.00 0.00 C ATOM 686 C TRP A 49 -0.110 1.158 5.289 1.00 0.00 C ATOM 687 O TRP A 49 0.836 0.994 6.035 1.00 0.00 O ATOM 688 CB TRP A 49 -2.064 0.046 6.387 1.00 0.00 C ATOM 689 CG TRP A 49 -1.710 -1.136 7.226 1.00 0.00 C ATOM 690 CD1 TRP A 49 -0.653 -1.198 8.062 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.401 -2.415 7.343 1.00 0.00 C ATOM 692 NE1 TRP A 49 -0.638 -2.436 8.677 1.00 0.00 N ATOM 693 CE2 TRP A 49 -1.696 -3.222 8.266 1.00 0.00 C ATOM 694 CE3 TRP A 49 -3.554 -2.951 6.741 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -2.121 -4.511 8.581 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -3.983 -4.251 7.059 1.00 0.00 C ATOM 697 CH2 TRP A 49 -3.267 -5.028 7.976 1.00 0.00 C ATOM 0 H TRP A 49 -0.093 -1.655 5.689 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.824 0.332 4.271 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -1.928 0.962 6.962 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -3.116 -0.001 6.107 1.00 0.00 H new ATOM 0 HD1 TRP A 49 0.065 -0.408 8.225 1.00 0.00 H new ATOM 0 HE1 TRP A 49 0.068 -2.732 9.351 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -4.113 -2.360 6.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.566 -5.107 9.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -4.871 -4.653 6.593 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -3.601 -6.027 8.215 1.00 0.00 H new ATOM 708 N CYS A 50 -0.253 2.255 4.600 1.00 0.00 N ATOM 709 CA CYS A 50 0.751 3.349 4.710 1.00 0.00 C ATOM 710 C CYS A 50 0.138 4.474 5.543 1.00 0.00 C ATOM 711 O CYS A 50 -0.916 4.985 5.222 1.00 0.00 O ATOM 712 CB CYS A 50 1.103 3.865 3.311 1.00 0.00 C ATOM 713 SG CYS A 50 2.677 4.758 3.368 1.00 0.00 S ATOM 0 H CYS A 50 -1.027 2.442 3.962 1.00 0.00 H new ATOM 0 HA CYS A 50 1.662 2.985 5.186 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.172 3.031 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.314 4.522 2.946 1.00 0.00 H new ATOM 718 N ILE A 51 0.773 4.846 6.621 1.00 0.00 N ATOM 719 CA ILE A 51 0.206 5.915 7.490 1.00 0.00 C ATOM 720 C ILE A 51 1.085 7.166 7.440 1.00 0.00 C ATOM 721 O ILE A 51 2.294 7.099 7.563 1.00 0.00 O ATOM 722 CB ILE A 51 0.128 5.388 8.921 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.683 4.090 8.926 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.562 6.419 9.813 1.00 0.00 C ATOM 725 CD1 ILE A 51 -0.685 3.491 10.331 1.00 0.00 C ATOM 0 H ILE A 51 1.661 4.455 6.937 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.789 6.185 7.136 1.00 0.00 H new ATOM 0 HB ILE A 51 1.133 5.202 9.299 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.705 4.287 8.603 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.256 3.380 8.218 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.616 6.039 10.833 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.007 7.349 9.801 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.570 6.605 9.442 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.263 2.567 10.332 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.339 3.278 10.637 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.133 4.200 11.028 1.00 0.00 H new ATOM 737 N ALA A 52 0.475 8.310 7.260 1.00 0.00 N ATOM 738 CA ALA A 52 1.254 9.578 7.199 1.00 0.00 C ATOM 739 C ALA A 52 0.296 10.767 7.098 1.00 0.00 C ATOM 740 O ALA A 52 0.334 11.678 7.900 1.00 0.00 O ATOM 741 CB ALA A 52 2.156 9.560 5.966 1.00 0.00 C ATOM 0 H ALA A 52 -0.534 8.418 7.152 1.00 0.00 H new ATOM 0 HA ALA A 52 1.859 9.671 8.101 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.727 10.487 5.919 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.841 8.715 6.029 1.00 0.00 H new ATOM 0 HB3 ALA A 52 1.544 9.465 5.069 1.00 0.00 H new ATOM 747 N LEU A 53 -0.555 10.763 6.108 1.00 0.00 N ATOM 748 CA LEU A 53 -1.515 11.894 5.934 1.00 0.00 C ATOM 749 C LEU A 53 -2.941 11.345 5.783 1.00 0.00 C ATOM 750 O LEU A 53 -3.424 11.159 4.685 1.00 0.00 O ATOM 751 CB LEU A 53 -1.138 12.680 4.675 1.00 0.00 C ATOM 752 CG LEU A 53 -1.630 14.122 4.809 1.00 0.00 C ATOM 753 CD1 LEU A 53 -0.491 15.005 5.321 1.00 0.00 C ATOM 754 CD2 LEU A 53 -2.091 14.630 3.441 1.00 0.00 C ATOM 0 H LEU A 53 -0.628 10.023 5.409 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.472 12.546 6.806 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.057 12.665 4.534 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.581 12.213 3.795 1.00 0.00 H new ATOM 0 HG LEU A 53 -2.462 14.158 5.512 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.842 16.033 5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.159 14.643 6.294 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.341 14.970 4.618 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.442 15.658 3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.258 14.593 2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.902 14.001 3.074 1.00 0.00 H new ATOM 766 N PRO A 54 -3.610 11.079 6.878 1.00 0.00 N ATOM 767 CA PRO A 54 -4.997 10.537 6.851 1.00 0.00 C ATOM 768 C PRO A 54 -6.036 11.596 6.469 1.00 0.00 C ATOM 769 O PRO A 54 -7.172 11.286 6.176 1.00 0.00 O ATOM 770 CB PRO A 54 -5.232 10.040 8.277 1.00 0.00 C ATOM 771 CG PRO A 54 -4.275 10.793 9.143 1.00 0.00 C ATOM 772 CD PRO A 54 -3.123 11.271 8.255 1.00 0.00 C ATOM 0 HA PRO A 54 -5.103 9.755 6.099 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -6.262 10.219 8.587 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -5.060 8.966 8.348 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -4.772 11.641 9.615 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.901 10.156 9.945 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.881 12.316 8.448 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.216 10.695 8.438 1.00 0.00 H new ATOM 780 N ASP A 55 -5.656 12.844 6.476 1.00 0.00 N ATOM 781 CA ASP A 55 -6.625 13.920 6.119 1.00 0.00 C ATOM 782 C ASP A 55 -7.187 13.676 4.715 1.00 0.00 C ATOM 783 O ASP A 55 -8.345 13.929 4.448 1.00 0.00 O ATOM 784 CB ASP A 55 -5.914 15.274 6.152 1.00 0.00 C ATOM 785 CG ASP A 55 -6.944 16.396 6.011 1.00 0.00 C ATOM 786 OD1 ASP A 55 -8.125 16.091 5.999 1.00 0.00 O ATOM 787 OD2 ASP A 55 -6.534 17.541 5.917 1.00 0.00 O ATOM 0 H ASP A 55 -4.718 13.166 6.713 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.445 13.915 6.838 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.365 15.386 7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.184 15.333 5.345 1.00 0.00 H new ATOM 792 N ASN A 56 -6.375 13.201 3.809 1.00 0.00 N ATOM 793 CA ASN A 56 -6.867 12.954 2.421 1.00 0.00 C ATOM 794 C ASN A 56 -7.893 11.816 2.410 1.00 0.00 C ATOM 795 O ASN A 56 -8.884 11.880 1.711 1.00 0.00 O ATOM 796 CB ASN A 56 -5.687 12.581 1.521 1.00 0.00 C ATOM 797 CG ASN A 56 -4.738 13.774 1.401 1.00 0.00 C ATOM 798 OD1 ASN A 56 -5.109 14.893 1.695 1.00 0.00 O ATOM 799 ND2 ASN A 56 -3.518 13.582 0.977 1.00 0.00 N ATOM 0 H ASN A 56 -5.394 12.973 3.969 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.344 13.862 2.051 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.158 11.722 1.935 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.047 12.289 0.535 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.877 14.371 0.893 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.206 12.643 0.730 1.00 0.00 H new ATOM 806 N VAL A 57 -7.649 10.775 3.169 1.00 0.00 N ATOM 807 CA VAL A 57 -8.592 9.609 3.209 1.00 0.00 C ATOM 808 C VAL A 57 -9.249 9.420 1.837 1.00 0.00 C ATOM 809 O VAL A 57 -10.434 9.626 1.673 1.00 0.00 O ATOM 810 CB VAL A 57 -9.673 9.835 4.272 1.00 0.00 C ATOM 811 CG1 VAL A 57 -9.236 9.186 5.586 1.00 0.00 C ATOM 812 CG2 VAL A 57 -9.883 11.333 4.496 1.00 0.00 C ATOM 0 H VAL A 57 -6.829 10.681 3.769 1.00 0.00 H new ATOM 0 HA VAL A 57 -8.027 8.713 3.464 1.00 0.00 H new ATOM 0 HB VAL A 57 -10.607 9.389 3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.003 9.346 6.343 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.093 8.116 5.434 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -8.299 9.633 5.919 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.653 11.483 5.253 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.950 11.785 4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -10.196 11.800 3.562 1.00 0.00 H new ATOM 822 N PRO A 58 -8.475 9.036 0.857 1.00 0.00 N ATOM 823 CA PRO A 58 -8.975 8.821 -0.529 1.00 0.00 C ATOM 824 C PRO A 58 -9.700 7.482 -0.695 1.00 0.00 C ATOM 825 O PRO A 58 -10.886 7.442 -0.958 1.00 0.00 O ATOM 826 CB PRO A 58 -7.701 8.843 -1.372 1.00 0.00 C ATOM 827 CG PRO A 58 -6.618 8.372 -0.458 1.00 0.00 C ATOM 828 CD PRO A 58 -7.033 8.764 0.964 1.00 0.00 C ATOM 0 HA PRO A 58 -9.709 9.575 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -7.793 8.192 -2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -7.493 9.846 -1.745 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -6.487 7.293 -0.538 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -5.664 8.829 -0.722 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -6.831 7.962 1.673 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -6.487 9.641 1.311 1.00 0.00 H new ATOM 836 N ILE A 59 -8.998 6.387 -0.546 1.00 0.00 N ATOM 837 CA ILE A 59 -9.648 5.052 -0.701 1.00 0.00 C ATOM 838 C ILE A 59 -10.633 5.103 -1.871 1.00 0.00 C ATOM 839 O ILE A 59 -11.813 4.860 -1.713 1.00 0.00 O ATOM 840 CB ILE A 59 -10.396 4.694 0.585 1.00 0.00 C ATOM 841 CG1 ILE A 59 -9.400 4.607 1.745 1.00 0.00 C ATOM 842 CG2 ILE A 59 -11.094 3.344 0.410 1.00 0.00 C ATOM 843 CD1 ILE A 59 -10.161 4.441 3.062 1.00 0.00 C ATOM 0 H ILE A 59 -8.003 6.361 -0.324 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.888 4.296 -0.897 1.00 0.00 H new ATOM 0 HB ILE A 59 -11.139 5.462 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -8.724 3.765 1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.786 5.507 1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -11.627 3.089 1.326 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -11.802 3.405 -0.417 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -10.351 2.575 0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.451 4.379 3.887 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -10.819 5.297 3.213 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -10.756 3.528 3.026 1.00 0.00 H new ATOM 855 N ARG A 60 -10.159 5.430 -3.042 1.00 0.00 N ATOM 856 CA ARG A 60 -11.069 5.514 -4.218 1.00 0.00 C ATOM 857 C ARG A 60 -11.825 4.195 -4.389 1.00 0.00 C ATOM 858 O ARG A 60 -12.985 4.177 -4.749 1.00 0.00 O ATOM 859 CB ARG A 60 -10.251 5.797 -5.479 1.00 0.00 C ATOM 860 CG ARG A 60 -9.379 4.583 -5.809 1.00 0.00 C ATOM 861 CD ARG A 60 -8.420 4.939 -6.945 1.00 0.00 C ATOM 862 NE ARG A 60 -9.202 5.402 -8.126 1.00 0.00 N ATOM 863 CZ ARG A 60 -8.618 5.533 -9.286 1.00 0.00 C ATOM 864 NH1 ARG A 60 -7.349 5.254 -9.413 1.00 0.00 N ATOM 865 NH2 ARG A 60 -9.303 5.943 -10.318 1.00 0.00 N ATOM 0 H ARG A 60 -9.180 5.643 -3.235 1.00 0.00 H new ATOM 0 HA ARG A 60 -11.785 6.320 -4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -10.916 6.017 -6.314 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.625 6.677 -5.329 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -8.817 4.275 -4.927 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -10.006 3.739 -6.098 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.731 5.719 -6.623 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.817 4.071 -7.212 1.00 0.00 H new ATOM 0 HE ARG A 60 -10.194 5.617 -8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -6.814 4.934 -8.606 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.893 5.356 -10.319 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.294 6.161 -10.218 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -8.847 6.046 -11.225 1.00 0.00 H new ATOM 879 N ILE A 61 -11.179 3.091 -4.138 1.00 0.00 N ATOM 880 CA ILE A 61 -11.867 1.778 -4.295 1.00 0.00 C ATOM 881 C ILE A 61 -12.407 1.316 -2.936 1.00 0.00 C ATOM 882 O ILE A 61 -11.895 1.688 -1.900 1.00 0.00 O ATOM 883 CB ILE A 61 -10.881 0.738 -4.834 1.00 0.00 C ATOM 884 CG1 ILE A 61 -9.461 1.077 -4.367 1.00 0.00 C ATOM 885 CG2 ILE A 61 -10.924 0.740 -6.363 1.00 0.00 C ATOM 886 CD1 ILE A 61 -9.416 1.106 -2.838 1.00 0.00 C ATOM 0 H ILE A 61 -10.207 3.040 -3.832 1.00 0.00 H new ATOM 0 HA ILE A 61 -12.694 1.887 -4.997 1.00 0.00 H new ATOM 0 HB ILE A 61 -11.159 -0.247 -4.459 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -8.756 0.338 -4.748 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -9.157 2.044 -4.768 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -10.222 -0.000 -6.748 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -11.931 0.494 -6.699 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -10.649 1.728 -6.733 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.405 1.347 -2.508 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -10.109 1.862 -2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.702 0.130 -2.447 1.00 0.00 H new ATOM 898 N PRO A 62 -13.435 0.506 -2.945 1.00 0.00 N ATOM 899 CA PRO A 62 -14.054 -0.021 -1.692 1.00 0.00 C ATOM 900 C PRO A 62 -13.079 -0.882 -0.886 1.00 0.00 C ATOM 901 O PRO A 62 -13.252 -1.094 0.297 1.00 0.00 O ATOM 902 CB PRO A 62 -15.236 -0.867 -2.180 1.00 0.00 C ATOM 903 CG PRO A 62 -14.965 -1.154 -3.621 1.00 0.00 C ATOM 904 CD PRO A 62 -14.117 0.003 -4.144 1.00 0.00 C ATOM 0 HA PRO A 62 -14.352 0.787 -1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -15.319 -1.790 -1.607 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -16.177 -0.331 -2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -14.439 -2.102 -3.735 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -15.896 -1.236 -4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -13.405 -0.332 -4.899 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -14.733 0.774 -4.607 1.00 0.00 H new ATOM 912 N GLY A 63 -12.054 -1.381 -1.521 1.00 0.00 N ATOM 913 CA GLY A 63 -11.068 -2.231 -0.799 1.00 0.00 C ATOM 914 C GLY A 63 -10.483 -3.262 -1.765 1.00 0.00 C ATOM 915 O GLY A 63 -9.884 -4.239 -1.361 1.00 0.00 O ATOM 0 H GLY A 63 -11.857 -1.236 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.272 -1.612 -0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.550 -2.734 0.039 1.00 0.00 H new ATOM 919 N LYS A 64 -10.654 -3.052 -3.043 1.00 0.00 N ATOM 920 CA LYS A 64 -10.111 -4.015 -4.038 1.00 0.00 C ATOM 921 C LYS A 64 -8.716 -3.562 -4.468 1.00 0.00 C ATOM 922 O LYS A 64 -8.375 -2.399 -4.379 1.00 0.00 O ATOM 923 CB LYS A 64 -11.034 -4.064 -5.258 1.00 0.00 C ATOM 924 CG LYS A 64 -12.398 -4.621 -4.843 1.00 0.00 C ATOM 925 CD LYS A 64 -13.322 -4.668 -6.062 1.00 0.00 C ATOM 926 CE LYS A 64 -12.800 -5.700 -7.064 1.00 0.00 C ATOM 927 NZ LYS A 64 -13.928 -6.192 -7.904 1.00 0.00 N ATOM 0 H LYS A 64 -11.148 -2.252 -3.439 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.051 -5.008 -3.592 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.150 -3.066 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.595 -4.690 -6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.282 -5.620 -4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.836 -3.996 -4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.335 -4.926 -5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.373 -3.685 -6.530 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.031 -5.254 -7.694 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.336 -6.533 -6.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.573 -6.893 -8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -14.647 -6.633 -7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.352 -5.394 -8.418 1.00 0.00 H new ATOM 941 N CYS A 65 -7.905 -4.470 -4.932 1.00 0.00 N ATOM 942 CA CYS A 65 -6.532 -4.092 -5.364 1.00 0.00 C ATOM 943 C CYS A 65 -6.616 -2.974 -6.406 1.00 0.00 C ATOM 944 O CYS A 65 -5.791 -2.083 -6.441 1.00 0.00 O ATOM 945 CB CYS A 65 -5.844 -5.310 -5.979 1.00 0.00 C ATOM 946 SG CYS A 65 -4.064 -5.005 -6.092 1.00 0.00 S ATOM 0 H CYS A 65 -8.134 -5.459 -5.031 1.00 0.00 H new ATOM 0 HA CYS A 65 -5.960 -3.744 -4.504 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.034 -6.194 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.253 -5.510 -6.969 1.00 0.00 H new ATOM 951 N HIS A 66 -7.607 -3.015 -7.254 1.00 0.00 N ATOM 952 CA HIS A 66 -7.742 -1.954 -8.292 1.00 0.00 C ATOM 953 C HIS A 66 -9.211 -1.820 -8.694 1.00 0.00 C ATOM 954 O HIS A 66 -9.464 -1.350 -9.791 1.00 0.00 O ATOM 955 CB HIS A 66 -6.909 -2.332 -9.519 1.00 0.00 C ATOM 956 CG HIS A 66 -6.935 -1.199 -10.508 1.00 0.00 C ATOM 957 ND1 HIS A 66 -6.349 0.031 -10.241 1.00 0.00 N ATOM 958 CD2 HIS A 66 -7.471 -1.094 -11.769 1.00 0.00 C ATOM 959 CE1 HIS A 66 -6.546 0.815 -11.318 1.00 0.00 C ATOM 960 NE2 HIS A 66 -7.222 0.176 -12.273 1.00 0.00 N ATOM 961 OXT HIS A 66 -10.059 -2.188 -7.899 1.00 0.00 O ATOM 0 H HIS A 66 -8.328 -3.736 -7.273 1.00 0.00 H new ATOM 0 HA HIS A 66 -7.387 -1.005 -7.891 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -5.882 -2.548 -9.223 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -7.306 -3.238 -9.977 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -8.003 -1.878 -12.288 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.199 1.835 -11.398 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -7.499 0.543 -13.184 1.00 0.00 H new TER 970 HIS A 66