USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 363 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 Single : A 1 ASP N :NH3+ -154:sc= 0.0515 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 2.37 K(o=2.4,f=-7.7!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= -0.0287 (180deg=-0.246) USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= 1.26 (180deg=1.11) USER MOD Single : A 16 TYR OH : rot -15:sc= -0.12 USER MOD Single : A 18 SER OG : rot 122:sc= -0.991! USER MOD Single : A 22 THR OG1 : rot 98:sc= 0.942 USER MOD Single : A 29 SER OG : rot 139:sc= 1.12 USER MOD Single : A 33 ASN : amide:sc= -0.349 K(o=-0.35,f=-4.4!) USER MOD Single : A 35 LYS NZ :NH3+ 149:sc= 1.3 (180deg=1.02) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.225 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.159 -6.013 12.601 1.00 0.00 N ATOM 2 CA ASP A 1 -8.866 -4.844 11.771 1.00 0.00 C ATOM 3 C ASP A 1 -8.343 -3.705 12.624 1.00 0.00 C ATOM 4 O ASP A 1 -8.761 -3.532 13.777 1.00 0.00 O ATOM 5 CB ASP A 1 -10.105 -4.383 10.965 1.00 0.00 C ATOM 6 CG ASP A 1 -11.151 -3.689 11.811 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.717 -4.331 12.715 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.417 -2.488 11.590 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.085 -6.875 12.024 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.478 -6.062 13.385 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.123 -5.934 12.984 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.097 -5.137 11.056 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.783 -3.707 10.173 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.557 -5.249 10.481 1.00 0.00 H new ATOM 15 N ARG A 2 -7.407 -2.968 12.061 1.00 0.00 N ATOM 16 CA ARG A 2 -6.787 -1.792 12.666 1.00 0.00 C ATOM 17 C ARG A 2 -5.854 -1.202 11.637 1.00 0.00 C ATOM 18 O ARG A 2 -5.828 0.007 11.422 1.00 0.00 O ATOM 19 CB ARG A 2 -6.011 -2.133 13.953 1.00 0.00 C ATOM 20 CG ARG A 2 -5.426 -0.926 14.674 1.00 0.00 C ATOM 21 CD ARG A 2 -6.507 0.042 15.139 1.00 0.00 C ATOM 22 NE ARG A 2 -7.373 -0.521 16.197 1.00 0.00 N ATOM 23 CZ ARG A 2 -7.456 -0.049 17.455 1.00 0.00 C ATOM 24 NH1 ARG A 2 -6.619 0.888 17.888 1.00 0.00 N ATOM 25 NH2 ARG A 2 -8.357 -0.528 18.293 1.00 0.00 N ATOM 0 H ARG A 2 -7.038 -3.175 11.133 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.564 -1.084 12.957 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.677 -2.661 14.635 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.202 -2.819 13.704 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.847 -1.263 15.534 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.736 -0.406 14.009 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.036 0.953 15.509 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.123 0.326 14.286 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.950 -1.327 15.956 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.902 1.259 17.265 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.694 1.236 18.844 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.997 -1.262 17.989 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.413 -0.164 19.244 1.00 0.00 H new ATOM 39 N ILE A 3 -5.067 -2.065 11.010 1.00 0.00 N ATOM 40 CA ILE A 3 -4.249 -1.650 9.893 1.00 0.00 C ATOM 41 C ILE A 3 -5.191 -1.402 8.710 1.00 0.00 C ATOM 42 O ILE A 3 -5.862 -2.317 8.241 1.00 0.00 O ATOM 43 CB ILE A 3 -3.132 -2.712 9.544 1.00 0.00 C ATOM 44 CG1 ILE A 3 -2.303 -2.287 8.322 1.00 0.00 C ATOM 45 CG2 ILE A 3 -3.691 -4.125 9.360 1.00 0.00 C ATOM 46 CD1 ILE A 3 -1.428 -1.078 8.565 1.00 0.00 C ATOM 0 H ILE A 3 -4.982 -3.051 11.258 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.707 -0.738 10.145 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.469 -2.744 10.409 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.674 -3.122 8.014 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.978 -2.074 7.493 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.877 -4.810 9.122 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.178 -4.446 10.281 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.416 -4.126 8.546 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.875 -0.841 7.656 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.051 -0.228 8.843 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.727 -1.293 9.371 1.00 0.00 H new ATOM 58 N CYS A 4 -5.302 -0.172 8.282 1.00 0.00 N ATOM 59 CA CYS A 4 -6.253 0.164 7.279 1.00 0.00 C ATOM 60 C CYS A 4 -5.610 0.597 5.987 1.00 0.00 C ATOM 61 O CYS A 4 -6.038 1.550 5.332 1.00 0.00 O ATOM 62 CB CYS A 4 -7.240 1.177 7.813 1.00 0.00 C ATOM 63 SG CYS A 4 -8.412 0.471 9.039 1.00 0.00 S ATOM 0 H CYS A 4 -4.740 0.609 8.619 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.808 -0.740 7.027 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.693 1.999 8.275 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.805 1.598 6.981 1.00 0.00 H new ATOM 68 N THR A 5 -4.568 -0.089 5.640 1.00 0.00 N ATOM 69 CA THR A 5 -3.944 0.081 4.378 1.00 0.00 C ATOM 70 C THR A 5 -4.607 -0.917 3.417 1.00 0.00 C ATOM 71 O THR A 5 -5.330 -1.807 3.876 1.00 0.00 O ATOM 72 CB THR A 5 -2.400 -0.146 4.483 1.00 0.00 C ATOM 73 OG1 THR A 5 -1.733 0.461 3.367 1.00 0.00 O ATOM 74 CG2 THR A 5 -2.038 -1.627 4.565 1.00 0.00 C ATOM 0 H THR A 5 -4.126 -0.789 6.235 1.00 0.00 H new ATOM 0 HA THR A 5 -4.072 1.099 4.009 1.00 0.00 H new ATOM 0 HB THR A 5 -2.067 0.324 5.408 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.767 0.314 3.444 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.956 -1.734 4.636 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.505 -2.067 5.446 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.395 -2.139 3.671 1.00 0.00 H new ATOM 82 N ASN A 6 -4.409 -0.768 2.123 1.00 0.00 N ATOM 83 CA ASN A 6 -4.974 -1.708 1.156 1.00 0.00 C ATOM 84 C ASN A 6 -4.245 -1.633 -0.166 1.00 0.00 C ATOM 85 O ASN A 6 -3.365 -0.786 -0.340 1.00 0.00 O ATOM 86 CB ASN A 6 -6.513 -1.571 0.970 1.00 0.00 C ATOM 87 CG ASN A 6 -6.983 -0.209 0.509 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.891 0.129 -0.679 1.00 0.00 O ATOM 89 ND2 ASN A 6 -7.525 0.562 1.421 1.00 0.00 N ATOM 0 H ASN A 6 -3.864 -0.011 1.711 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.821 -2.701 1.579 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.844 -2.317 0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.000 -1.806 1.916 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.891 1.478 1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.581 0.245 2.389 1.00 0.00 H new ATOM 96 N CYS A 7 -4.617 -2.501 -1.091 1.00 0.00 N ATOM 97 CA CYS A 7 -3.949 -2.640 -2.385 1.00 0.00 C ATOM 98 C CYS A 7 -4.179 -1.417 -3.296 1.00 0.00 C ATOM 99 O CYS A 7 -3.427 -1.185 -4.236 1.00 0.00 O ATOM 100 CB CYS A 7 -4.421 -3.949 -3.059 1.00 0.00 C ATOM 101 SG CYS A 7 -3.441 -4.534 -4.490 1.00 0.00 S ATOM 0 H CYS A 7 -5.402 -3.141 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.873 -2.689 -2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.428 -4.737 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.452 -3.812 -3.385 1.00 0.00 H new ATOM 106 N CYS A 8 -5.212 -0.655 -3.041 1.00 0.00 N ATOM 107 CA CYS A 8 -5.448 0.538 -3.830 1.00 0.00 C ATOM 108 C CYS A 8 -4.766 1.731 -3.183 1.00 0.00 C ATOM 109 O CYS A 8 -3.925 2.400 -3.796 1.00 0.00 O ATOM 110 CB CYS A 8 -6.944 0.812 -3.976 1.00 0.00 C ATOM 111 SG CYS A 8 -7.367 2.069 -5.247 1.00 0.00 S ATOM 0 H CYS A 8 -5.897 -0.831 -2.306 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.031 0.377 -4.824 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.449 -0.122 -4.224 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.336 1.141 -3.013 1.00 0.00 H new ATOM 116 N ALA A 9 -5.093 1.949 -1.913 1.00 0.00 N ATOM 117 CA ALA A 9 -4.656 3.119 -1.134 1.00 0.00 C ATOM 118 C ALA A 9 -3.169 3.069 -0.705 1.00 0.00 C ATOM 119 O ALA A 9 -2.819 3.478 0.401 1.00 0.00 O ATOM 120 CB ALA A 9 -5.548 3.273 0.095 1.00 0.00 C ATOM 0 H ALA A 9 -5.681 1.309 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.750 3.983 -1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.225 4.139 0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.582 3.412 -0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.475 2.378 0.712 1.00 0.00 H new ATOM 126 N GLY A 10 -2.310 2.563 -1.555 1.00 0.00 N ATOM 127 CA GLY A 10 -0.910 2.571 -1.259 1.00 0.00 C ATOM 128 C GLY A 10 -0.242 3.752 -1.930 1.00 0.00 C ATOM 129 O GLY A 10 -0.892 4.479 -2.696 1.00 0.00 O ATOM 0 H GLY A 10 -2.559 2.144 -2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.759 2.622 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.453 1.642 -1.601 1.00 0.00 H new ATOM 133 N THR A 11 1.014 3.942 -1.674 1.00 0.00 N ATOM 134 CA THR A 11 1.748 5.042 -2.249 1.00 0.00 C ATOM 135 C THR A 11 2.756 4.551 -3.296 1.00 0.00 C ATOM 136 O THR A 11 3.578 3.661 -3.014 1.00 0.00 O ATOM 137 CB THR A 11 2.495 5.817 -1.149 1.00 0.00 C ATOM 138 OG1 THR A 11 1.645 5.934 0.010 1.00 0.00 O ATOM 139 CG2 THR A 11 2.875 7.209 -1.634 1.00 0.00 C ATOM 0 H THR A 11 1.566 3.343 -1.061 1.00 0.00 H new ATOM 0 HA THR A 11 1.029 5.699 -2.738 1.00 0.00 H new ATOM 0 HB THR A 11 3.406 5.274 -0.896 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.118 6.426 0.714 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.402 7.739 -0.841 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.522 7.126 -2.507 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.973 7.760 -1.902 1.00 0.00 H new ATOM 147 N LYS A 12 2.651 5.101 -4.509 1.00 0.00 N ATOM 148 CA LYS A 12 3.590 4.828 -5.594 1.00 0.00 C ATOM 149 C LYS A 12 5.021 5.113 -5.129 1.00 0.00 C ATOM 150 O LYS A 12 5.338 6.227 -4.688 1.00 0.00 O ATOM 151 CB LYS A 12 3.255 5.698 -6.820 1.00 0.00 C ATOM 152 CG LYS A 12 3.230 4.947 -8.148 1.00 0.00 C ATOM 153 CD LYS A 12 4.588 4.340 -8.500 1.00 0.00 C ATOM 154 CE LYS A 12 5.507 5.339 -9.195 1.00 0.00 C ATOM 155 NZ LYS A 12 5.027 5.685 -10.553 1.00 0.00 N ATOM 0 H LYS A 12 1.908 5.751 -4.764 1.00 0.00 H new ATOM 0 HA LYS A 12 3.507 3.778 -5.874 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.282 6.163 -6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.986 6.503 -6.888 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.483 4.155 -8.100 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.923 5.628 -8.942 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.069 3.979 -7.591 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.440 3.475 -9.147 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.577 6.245 -8.594 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.512 4.922 -9.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.809 6.092 -11.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.679 4.827 -11.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.255 6.379 -10.482 1.00 0.00 H new ATOM 169 N GLY A 13 5.851 4.112 -5.218 1.00 0.00 N ATOM 170 CA GLY A 13 7.205 4.203 -4.762 1.00 0.00 C ATOM 171 C GLY A 13 7.502 3.046 -3.846 1.00 0.00 C ATOM 172 O GLY A 13 8.598 2.484 -3.854 1.00 0.00 O ATOM 0 H GLY A 13 5.603 3.205 -5.612 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.888 4.193 -5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.361 5.146 -4.238 1.00 0.00 H new ATOM 176 N CYS A 14 6.508 2.662 -3.084 1.00 0.00 N ATOM 177 CA CYS A 14 6.633 1.566 -2.152 1.00 0.00 C ATOM 178 C CYS A 14 5.895 0.346 -2.693 1.00 0.00 C ATOM 179 O CYS A 14 4.936 0.479 -3.459 1.00 0.00 O ATOM 180 CB CYS A 14 6.051 1.952 -0.786 1.00 0.00 C ATOM 181 SG CYS A 14 7.008 3.182 0.195 1.00 0.00 S ATOM 0 H CYS A 14 5.587 3.101 -3.092 1.00 0.00 H new ATOM 0 HA CYS A 14 7.690 1.332 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.047 2.346 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.948 1.045 -0.190 1.00 0.00 H new ATOM 186 N LYS A 15 6.357 -0.819 -2.328 1.00 0.00 N ATOM 187 CA LYS A 15 5.725 -2.070 -2.707 1.00 0.00 C ATOM 188 C LYS A 15 4.677 -2.396 -1.655 1.00 0.00 C ATOM 189 O LYS A 15 5.003 -2.456 -0.472 1.00 0.00 O ATOM 190 CB LYS A 15 6.777 -3.193 -2.706 1.00 0.00 C ATOM 191 CG LYS A 15 7.997 -2.928 -3.573 1.00 0.00 C ATOM 192 CD LYS A 15 7.768 -3.371 -5.002 1.00 0.00 C ATOM 193 CE LYS A 15 8.933 -2.999 -5.897 1.00 0.00 C ATOM 194 NZ LYS A 15 8.980 -1.556 -6.183 1.00 0.00 N ATOM 0 H LYS A 15 7.191 -0.936 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 15 5.279 -1.984 -3.698 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.107 -3.361 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.303 -4.115 -3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.234 -1.864 -3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.858 -3.454 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.618 -4.450 -5.029 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.855 -2.913 -5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.865 -3.303 -5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.859 -3.551 -6.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.325 -1.405 -7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.026 -1.152 -6.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.622 -1.090 -5.511 1.00 0.00 H new ATOM 208 N TYR A 16 3.445 -2.583 -2.060 1.00 0.00 N ATOM 209 CA TYR A 16 2.386 -2.919 -1.124 1.00 0.00 C ATOM 210 C TYR A 16 2.571 -4.402 -0.809 1.00 0.00 C ATOM 211 O TYR A 16 2.312 -5.270 -1.657 1.00 0.00 O ATOM 212 CB TYR A 16 0.974 -2.667 -1.728 1.00 0.00 C ATOM 213 CG TYR A 16 0.759 -1.355 -2.532 1.00 0.00 C ATOM 214 CD1 TYR A 16 1.637 -0.266 -2.473 1.00 0.00 C ATOM 215 CD2 TYR A 16 -0.349 -1.230 -3.355 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.402 0.885 -3.212 1.00 0.00 C ATOM 217 CE2 TYR A 16 -0.588 -0.088 -4.092 1.00 0.00 C ATOM 218 CZ TYR A 16 0.280 0.964 -4.024 1.00 0.00 C ATOM 219 OH TYR A 16 0.018 2.123 -4.761 1.00 0.00 O ATOM 0 H TYR A 16 3.145 -2.509 -3.032 1.00 0.00 H new ATOM 0 HA TYR A 16 2.448 -2.295 -0.232 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.734 -3.505 -2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.252 -2.683 -0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.512 -0.323 -1.842 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.047 -2.052 -3.422 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.090 1.716 -3.155 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.462 -0.026 -4.723 1.00 0.00 H new ATOM 0 HH TYR A 16 0.569 2.859 -4.421 1.00 0.00 H new ATOM 229 N PHE A 17 3.043 -4.687 0.371 1.00 0.00 N ATOM 230 CA PHE A 17 3.515 -6.000 0.696 1.00 0.00 C ATOM 231 C PHE A 17 3.141 -6.428 2.110 1.00 0.00 C ATOM 232 O PHE A 17 2.920 -5.592 3.009 1.00 0.00 O ATOM 233 CB PHE A 17 5.042 -5.961 0.428 1.00 0.00 C ATOM 234 CG PHE A 17 5.979 -6.803 1.251 1.00 0.00 C ATOM 235 CD1 PHE A 17 6.370 -6.389 2.512 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.522 -7.958 0.738 1.00 0.00 C ATOM 237 CE1 PHE A 17 7.277 -7.110 3.245 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.424 -8.691 1.473 1.00 0.00 C ATOM 239 CZ PHE A 17 7.804 -8.264 2.727 1.00 0.00 C ATOM 0 H PHE A 17 3.111 -4.014 1.135 1.00 0.00 H new ATOM 0 HA PHE A 17 3.040 -6.766 0.084 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.194 -6.236 -0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.362 -4.924 0.534 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.954 -5.483 2.926 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.238 -8.292 -0.249 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.575 -6.770 4.226 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.835 -9.603 1.067 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.516 -8.838 3.301 1.00 0.00 H new ATOM 249 N SER A 18 3.006 -7.717 2.285 1.00 0.00 N ATOM 250 CA SER A 18 2.759 -8.291 3.547 1.00 0.00 C ATOM 251 C SER A 18 4.086 -8.740 4.120 1.00 0.00 C ATOM 252 O SER A 18 4.846 -9.465 3.449 1.00 0.00 O ATOM 253 CB SER A 18 1.787 -9.446 3.400 1.00 0.00 C ATOM 254 OG SER A 18 2.210 -10.395 2.453 1.00 0.00 O ATOM 0 H SER A 18 3.069 -8.396 1.527 1.00 0.00 H new ATOM 0 HA SER A 18 2.304 -7.571 4.227 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.661 -9.934 4.366 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.811 -9.059 3.109 1.00 0.00 H new ATOM 0 HG SER A 18 2.286 -11.273 2.881 1.00 0.00 H new ATOM 260 N ASP A 19 4.352 -8.344 5.360 1.00 0.00 N ATOM 261 CA ASP A 19 5.655 -8.536 6.019 1.00 0.00 C ATOM 262 C ASP A 19 6.038 -10.002 6.195 1.00 0.00 C ATOM 263 O ASP A 19 7.183 -10.314 6.541 1.00 0.00 O ATOM 264 CB ASP A 19 5.721 -7.795 7.356 1.00 0.00 C ATOM 265 CG ASP A 19 4.861 -8.409 8.429 1.00 0.00 C ATOM 266 OD1 ASP A 19 3.675 -8.071 8.507 1.00 0.00 O ATOM 267 OD2 ASP A 19 5.366 -9.223 9.220 1.00 0.00 O ATOM 0 H ASP A 19 3.665 -7.874 5.950 1.00 0.00 H new ATOM 0 HA ASP A 19 6.392 -8.104 5.343 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.755 -7.773 7.699 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.414 -6.760 7.204 1.00 0.00 H new ATOM 272 N ASP A 20 5.094 -10.887 5.931 1.00 0.00 N ATOM 273 CA ASP A 20 5.326 -12.326 5.958 1.00 0.00 C ATOM 274 C ASP A 20 6.232 -12.724 4.784 1.00 0.00 C ATOM 275 O ASP A 20 6.870 -13.776 4.803 1.00 0.00 O ATOM 276 CB ASP A 20 3.989 -13.091 5.881 1.00 0.00 C ATOM 277 CG ASP A 20 3.532 -13.405 4.459 1.00 0.00 C ATOM 278 OD1 ASP A 20 3.306 -12.460 3.648 1.00 0.00 O ATOM 279 OD2 ASP A 20 3.370 -14.605 4.130 1.00 0.00 O ATOM 0 H ASP A 20 4.137 -10.629 5.690 1.00 0.00 H new ATOM 0 HA ASP A 20 5.817 -12.587 6.896 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.085 -14.025 6.435 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.217 -12.503 6.378 1.00 0.00 H new ATOM 284 N GLY A 21 6.287 -11.862 3.777 1.00 0.00 N ATOM 285 CA GLY A 21 7.135 -12.105 2.653 1.00 0.00 C ATOM 286 C GLY A 21 6.419 -12.003 1.329 1.00 0.00 C ATOM 287 O GLY A 21 7.051 -12.123 0.274 1.00 0.00 O ATOM 0 H GLY A 21 5.751 -10.996 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.959 -11.392 2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.572 -13.099 2.745 1.00 0.00 H new ATOM 291 N THR A 22 5.134 -11.715 1.354 1.00 0.00 N ATOM 292 CA THR A 22 4.360 -11.724 0.128 1.00 0.00 C ATOM 293 C THR A 22 4.192 -10.326 -0.480 1.00 0.00 C ATOM 294 O THR A 22 3.644 -9.412 0.145 1.00 0.00 O ATOM 295 CB THR A 22 2.977 -12.365 0.350 1.00 0.00 C ATOM 296 OG1 THR A 22 3.116 -13.525 1.185 1.00 0.00 O ATOM 297 CG2 THR A 22 2.341 -12.768 -0.973 1.00 0.00 C ATOM 0 H THR A 22 4.609 -11.475 2.195 1.00 0.00 H new ATOM 0 HA THR A 22 4.927 -12.325 -0.583 1.00 0.00 H new ATOM 0 HB THR A 22 2.332 -11.631 0.833 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.895 -13.290 2.110 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.366 -13.218 -0.786 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.219 -11.886 -1.602 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.982 -13.489 -1.480 1.00 0.00 H new ATOM 305 N PHE A 23 4.708 -10.158 -1.675 1.00 0.00 N ATOM 306 CA PHE A 23 4.506 -8.952 -2.427 1.00 0.00 C ATOM 307 C PHE A 23 3.094 -8.988 -3.000 1.00 0.00 C ATOM 308 O PHE A 23 2.735 -9.922 -3.731 1.00 0.00 O ATOM 309 CB PHE A 23 5.542 -8.863 -3.550 1.00 0.00 C ATOM 310 CG PHE A 23 5.236 -7.813 -4.587 1.00 0.00 C ATOM 311 CD1 PHE A 23 5.325 -6.468 -4.285 1.00 0.00 C ATOM 312 CD2 PHE A 23 4.835 -8.186 -5.866 1.00 0.00 C ATOM 313 CE1 PHE A 23 5.027 -5.516 -5.235 1.00 0.00 C ATOM 314 CE2 PHE A 23 4.532 -7.236 -6.814 1.00 0.00 C ATOM 315 CZ PHE A 23 4.627 -5.900 -6.499 1.00 0.00 C ATOM 0 H PHE A 23 5.279 -10.857 -2.150 1.00 0.00 H new ATOM 0 HA PHE A 23 4.624 -8.076 -1.790 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.518 -8.653 -3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.614 -9.833 -4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.631 -6.160 -3.296 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.761 -9.234 -6.118 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.107 -4.467 -4.990 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.220 -7.538 -7.803 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.389 -5.152 -7.241 1.00 0.00 H new ATOM 325 N VAL A 24 2.300 -8.001 -2.668 1.00 0.00 N ATOM 326 CA VAL A 24 0.928 -7.976 -3.104 1.00 0.00 C ATOM 327 C VAL A 24 0.777 -7.143 -4.375 1.00 0.00 C ATOM 328 O VAL A 24 0.491 -7.684 -5.447 1.00 0.00 O ATOM 329 CB VAL A 24 -0.025 -7.458 -1.991 1.00 0.00 C ATOM 330 CG1 VAL A 24 -1.479 -7.606 -2.411 1.00 0.00 C ATOM 331 CG2 VAL A 24 0.226 -8.198 -0.681 1.00 0.00 C ATOM 0 H VAL A 24 2.581 -7.204 -2.097 1.00 0.00 H new ATOM 0 HA VAL A 24 0.641 -9.004 -3.327 1.00 0.00 H new ATOM 0 HB VAL A 24 0.181 -6.399 -1.837 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.127 -7.237 -1.616 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.656 -7.030 -3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.698 -8.657 -2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.451 -7.821 0.085 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.052 -9.264 -0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.257 -8.039 -0.365 1.00 0.00 H new ATOM 341 N CYS A 25 1.013 -5.858 -4.286 1.00 0.00 N ATOM 342 CA CYS A 25 0.845 -4.992 -5.440 1.00 0.00 C ATOM 343 C CYS A 25 1.878 -3.880 -5.467 1.00 0.00 C ATOM 344 O CYS A 25 2.453 -3.529 -4.444 1.00 0.00 O ATOM 345 CB CYS A 25 -0.591 -4.434 -5.506 1.00 0.00 C ATOM 346 SG CYS A 25 -1.497 -4.375 -3.914 1.00 0.00 S ATOM 0 H CYS A 25 1.320 -5.385 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 25 1.009 -5.597 -6.332 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.550 -3.425 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.165 -5.041 -6.207 1.00 0.00 H new ATOM 351 N GLU A 26 2.144 -3.364 -6.640 1.00 0.00 N ATOM 352 CA GLU A 26 3.105 -2.296 -6.817 1.00 0.00 C ATOM 353 C GLU A 26 2.361 -0.972 -6.786 1.00 0.00 C ATOM 354 O GLU A 26 1.123 -0.957 -6.839 1.00 0.00 O ATOM 355 CB GLU A 26 3.825 -2.479 -8.157 1.00 0.00 C ATOM 356 CG GLU A 26 5.341 -2.518 -8.056 1.00 0.00 C ATOM 357 CD GLU A 26 5.941 -1.166 -7.773 1.00 0.00 C ATOM 358 OE1 GLU A 26 5.931 -0.306 -8.658 1.00 0.00 O ATOM 359 OE2 GLU A 26 6.444 -0.941 -6.670 1.00 0.00 O ATOM 0 H GLU A 26 1.700 -3.672 -7.505 1.00 0.00 H new ATOM 0 HA GLU A 26 3.849 -2.312 -6.021 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.480 -3.405 -8.617 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.538 -1.666 -8.823 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.630 -3.212 -7.266 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.753 -2.906 -8.988 1.00 0.00 H new ATOM 366 N GLY A 27 3.095 0.110 -6.709 1.00 0.00 N ATOM 367 CA GLY A 27 2.509 1.422 -6.624 1.00 0.00 C ATOM 368 C GLY A 27 1.690 1.788 -7.833 1.00 0.00 C ATOM 369 O GLY A 27 2.206 1.829 -8.960 1.00 0.00 O ATOM 0 H GLY A 27 4.115 0.105 -6.704 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.878 1.474 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.302 2.159 -6.494 1.00 0.00 H new ATOM 373 N GLU A 28 0.420 2.027 -7.612 1.00 0.00 N ATOM 374 CA GLU A 28 -0.481 2.427 -8.673 1.00 0.00 C ATOM 375 C GLU A 28 -1.301 3.634 -8.282 1.00 0.00 C ATOM 376 O GLU A 28 -2.154 4.097 -9.044 1.00 0.00 O ATOM 377 CB GLU A 28 -1.371 1.277 -9.119 1.00 0.00 C ATOM 378 CG GLU A 28 -0.635 0.273 -9.979 1.00 0.00 C ATOM 379 CD GLU A 28 -1.547 -0.675 -10.672 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.219 -0.276 -11.640 1.00 0.00 O ATOM 381 OE2 GLU A 28 -1.607 -1.845 -10.272 1.00 0.00 O ATOM 0 H GLU A 28 -0.020 1.951 -6.695 1.00 0.00 H new ATOM 0 HA GLU A 28 0.136 2.712 -9.525 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.774 0.772 -8.241 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.220 1.674 -9.676 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.040 0.805 -10.721 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.061 -0.290 -9.357 1.00 0.00 H new ATOM 388 N SER A 29 -1.061 4.134 -7.106 1.00 0.00 N ATOM 389 CA SER A 29 -1.709 5.297 -6.662 1.00 0.00 C ATOM 390 C SER A 29 -0.668 6.342 -6.337 1.00 0.00 C ATOM 391 O SER A 29 0.183 6.152 -5.456 1.00 0.00 O ATOM 392 CB SER A 29 -2.583 4.971 -5.473 1.00 0.00 C ATOM 393 OG SER A 29 -3.663 4.139 -5.869 1.00 0.00 O ATOM 0 H SER A 29 -0.404 3.733 -6.437 1.00 0.00 H new ATOM 0 HA SER A 29 -2.359 5.697 -7.440 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.993 4.471 -4.705 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.966 5.891 -5.032 1.00 0.00 H new ATOM 0 HG SER A 29 -3.811 3.450 -5.188 1.00 0.00 H new ATOM 399 N ASP A 30 -0.700 7.395 -7.083 1.00 0.00 N ATOM 400 CA ASP A 30 0.232 8.483 -6.943 1.00 0.00 C ATOM 401 C ASP A 30 -0.546 9.695 -6.484 1.00 0.00 C ATOM 402 O ASP A 30 -1.677 9.885 -6.914 1.00 0.00 O ATOM 403 CB ASP A 30 0.895 8.754 -8.299 1.00 0.00 C ATOM 404 CG ASP A 30 1.787 9.961 -8.288 1.00 0.00 C ATOM 405 OD1 ASP A 30 2.939 9.853 -7.848 1.00 0.00 O ATOM 406 OD2 ASP A 30 1.345 11.053 -8.716 1.00 0.00 O ATOM 0 H ASP A 30 -1.386 7.534 -7.825 1.00 0.00 H new ATOM 0 HA ASP A 30 1.011 8.245 -6.219 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.478 7.881 -8.592 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.121 8.889 -9.055 1.00 0.00 H new ATOM 411 N PRO A 31 0.022 10.509 -5.569 1.00 0.00 N ATOM 412 CA PRO A 31 -0.641 11.708 -5.017 1.00 0.00 C ATOM 413 C PRO A 31 -1.223 12.675 -6.072 1.00 0.00 C ATOM 414 O PRO A 31 -2.107 13.465 -5.761 1.00 0.00 O ATOM 415 CB PRO A 31 0.467 12.410 -4.208 1.00 0.00 C ATOM 416 CG PRO A 31 1.736 11.703 -4.565 1.00 0.00 C ATOM 417 CD PRO A 31 1.342 10.312 -4.950 1.00 0.00 C ATOM 0 HA PRO A 31 -1.512 11.411 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.524 13.469 -4.459 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.271 12.347 -3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.244 12.206 -5.388 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.427 11.693 -3.722 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.053 9.868 -5.646 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.289 9.652 -4.084 1.00 0.00 H new ATOM 425 N ARG A 32 -0.738 12.606 -7.305 1.00 0.00 N ATOM 426 CA ARG A 32 -1.222 13.488 -8.353 1.00 0.00 C ATOM 427 C ARG A 32 -2.397 12.885 -9.128 1.00 0.00 C ATOM 428 O ARG A 32 -3.196 13.620 -9.708 1.00 0.00 O ATOM 429 CB ARG A 32 -0.090 13.882 -9.296 1.00 0.00 C ATOM 430 CG ARG A 32 0.876 14.882 -8.691 1.00 0.00 C ATOM 431 CD ARG A 32 2.313 14.563 -9.049 1.00 0.00 C ATOM 432 NE ARG A 32 2.776 13.322 -8.411 1.00 0.00 N ATOM 433 CZ ARG A 32 3.841 13.219 -7.606 1.00 0.00 C ATOM 434 NH1 ARG A 32 4.483 14.307 -7.184 1.00 0.00 N ATOM 435 NH2 ARG A 32 4.217 12.034 -7.178 1.00 0.00 N ATOM 0 H ARG A 32 -0.014 11.951 -7.601 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.595 14.388 -7.864 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.460 12.987 -9.586 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.516 14.304 -10.207 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.628 15.884 -9.041 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.764 14.886 -7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.405 14.471 -10.131 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.955 15.389 -8.744 1.00 0.00 H new ATOM 0 HE ARG A 32 2.244 12.472 -8.596 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.165 15.232 -7.474 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.293 14.216 -6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.699 11.202 -7.460 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.027 11.947 -6.565 1.00 0.00 H new ATOM 449 N ASN A 33 -2.503 11.563 -9.150 1.00 0.00 N ATOM 450 CA ASN A 33 -3.596 10.916 -9.854 1.00 0.00 C ATOM 451 C ASN A 33 -4.805 10.668 -8.954 1.00 0.00 C ATOM 452 O ASN A 33 -4.726 9.952 -7.965 1.00 0.00 O ATOM 453 CB ASN A 33 -3.178 9.662 -10.699 1.00 0.00 C ATOM 454 CG ASN A 33 -2.474 8.506 -9.968 1.00 0.00 C ATOM 455 OD1 ASN A 33 -2.843 8.091 -8.874 1.00 0.00 O ATOM 456 ND2 ASN A 33 -1.442 7.989 -10.588 1.00 0.00 N ATOM 0 H ASN A 33 -1.851 10.925 -8.693 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.915 11.639 -10.604 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.075 9.262 -11.171 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.521 10.002 -11.499 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.923 7.221 -10.162 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.158 8.354 -11.497 1.00 0.00 H new ATOM 463 N PRO A 34 -5.925 11.319 -9.254 1.00 0.00 N ATOM 464 CA PRO A 34 -7.169 11.167 -8.500 1.00 0.00 C ATOM 465 C PRO A 34 -7.736 9.753 -8.630 1.00 0.00 C ATOM 466 O PRO A 34 -8.160 9.339 -9.717 1.00 0.00 O ATOM 467 CB PRO A 34 -8.129 12.172 -9.153 1.00 0.00 C ATOM 468 CG PRO A 34 -7.278 13.062 -9.983 1.00 0.00 C ATOM 469 CD PRO A 34 -6.060 12.275 -10.349 1.00 0.00 C ATOM 0 HA PRO A 34 -7.018 11.340 -7.434 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.874 11.662 -9.764 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.672 12.742 -8.399 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.812 13.385 -10.876 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.006 13.962 -9.431 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.182 11.771 -11.308 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.181 12.914 -10.434 1.00 0.00 H new ATOM 477 N LYS A 35 -7.718 9.016 -7.552 1.00 0.00 N ATOM 478 CA LYS A 35 -8.234 7.671 -7.540 1.00 0.00 C ATOM 479 C LYS A 35 -8.994 7.420 -6.258 1.00 0.00 C ATOM 480 O LYS A 35 -8.437 7.537 -5.155 1.00 0.00 O ATOM 481 CB LYS A 35 -7.102 6.659 -7.696 1.00 0.00 C ATOM 482 CG LYS A 35 -7.565 5.210 -7.795 1.00 0.00 C ATOM 483 CD LYS A 35 -6.407 4.275 -8.098 1.00 0.00 C ATOM 484 CE LYS A 35 -5.846 4.523 -9.485 1.00 0.00 C ATOM 485 NZ LYS A 35 -4.730 3.618 -9.805 1.00 0.00 N ATOM 0 H LYS A 35 -7.345 9.330 -6.656 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.916 7.552 -8.382 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.529 6.907 -8.590 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.425 6.755 -6.847 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.038 4.913 -6.859 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.320 5.121 -8.576 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.621 4.414 -7.356 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.742 3.241 -8.018 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.638 4.395 -10.223 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.506 5.556 -9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.718 3.430 -10.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.832 4.061 -9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.851 2.723 -9.290 1.00 0.00 H new ATOM 499 N ALA A 36 -10.245 7.098 -6.404 1.00 0.00 N ATOM 500 CA ALA A 36 -11.119 6.811 -5.295 1.00 0.00 C ATOM 501 C ALA A 36 -10.927 5.368 -4.857 1.00 0.00 C ATOM 502 O ALA A 36 -11.554 4.443 -5.389 1.00 0.00 O ATOM 503 CB ALA A 36 -12.570 7.070 -5.683 1.00 0.00 C ATOM 0 H ALA A 36 -10.700 7.025 -7.314 1.00 0.00 H new ATOM 0 HA ALA A 36 -10.871 7.468 -4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -13.218 6.849 -4.835 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.689 8.115 -5.968 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -12.841 6.431 -6.524 1.00 0.00 H new ATOM 509 N CYS A 37 -10.066 5.178 -3.911 1.00 0.00 N ATOM 510 CA CYS A 37 -9.744 3.864 -3.422 1.00 0.00 C ATOM 511 C CYS A 37 -10.674 3.466 -2.303 1.00 0.00 C ATOM 512 O CYS A 37 -11.402 4.305 -1.755 1.00 0.00 O ATOM 513 CB CYS A 37 -8.297 3.816 -2.955 1.00 0.00 C ATOM 514 SG CYS A 37 -7.094 3.861 -4.316 1.00 0.00 S ATOM 0 H CYS A 37 -9.559 5.932 -3.448 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.872 3.153 -4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.111 4.658 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.141 2.908 -2.373 1.00 0.00 H new ATOM 519 N THR A 38 -10.670 2.205 -1.981 1.00 0.00 N ATOM 520 CA THR A 38 -11.470 1.672 -0.930 1.00 0.00 C ATOM 521 C THR A 38 -10.898 2.089 0.423 1.00 0.00 C ATOM 522 O THR A 38 -9.685 2.273 0.565 1.00 0.00 O ATOM 523 CB THR A 38 -11.455 0.140 -1.046 1.00 0.00 C ATOM 524 OG1 THR A 38 -10.248 -0.255 -1.749 1.00 0.00 O ATOM 525 CG2 THR A 38 -12.670 -0.357 -1.815 1.00 0.00 C ATOM 0 H THR A 38 -10.096 1.508 -2.455 1.00 0.00 H new ATOM 0 HA THR A 38 -12.490 2.049 -1.008 1.00 0.00 H new ATOM 0 HB THR A 38 -11.480 -0.295 -0.047 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.221 -1.231 -1.830 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.637 -1.444 -1.884 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.579 -0.054 -1.295 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.666 0.070 -2.818 1.00 0.00 H new ATOM 533 N LEU A 39 -11.753 2.233 1.400 1.00 0.00 N ATOM 534 CA LEU A 39 -11.335 2.561 2.752 1.00 0.00 C ATOM 535 C LEU A 39 -11.228 1.271 3.538 1.00 0.00 C ATOM 536 O LEU A 39 -11.513 1.206 4.732 1.00 0.00 O ATOM 537 CB LEU A 39 -12.318 3.544 3.433 1.00 0.00 C ATOM 538 CG LEU A 39 -12.187 5.040 3.066 1.00 0.00 C ATOM 539 CD1 LEU A 39 -10.750 5.519 3.207 1.00 0.00 C ATOM 540 CD2 LEU A 39 -12.723 5.328 1.667 1.00 0.00 C ATOM 0 H LEU A 39 -12.761 2.128 1.289 1.00 0.00 H new ATOM 0 HA LEU A 39 -10.368 3.063 2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.333 3.225 3.196 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -12.198 3.449 4.512 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.800 5.599 3.773 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -10.691 6.575 2.942 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.421 5.385 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.107 4.941 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -12.613 6.390 1.447 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.163 4.746 0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.777 5.054 1.618 1.00 0.00 H new ATOM 552 N ASN A 40 -10.843 0.244 2.825 1.00 0.00 N ATOM 553 CA ASN A 40 -10.677 -1.084 3.367 1.00 0.00 C ATOM 554 C ASN A 40 -9.425 -1.189 4.188 1.00 0.00 C ATOM 555 O ASN A 40 -8.406 -0.550 3.896 1.00 0.00 O ATOM 556 CB ASN A 40 -10.627 -2.146 2.259 1.00 0.00 C ATOM 557 CG ASN A 40 -11.976 -2.740 1.897 1.00 0.00 C ATOM 558 OD1 ASN A 40 -13.005 -2.063 1.900 1.00 0.00 O ATOM 559 ND2 ASN A 40 -11.985 -4.018 1.626 1.00 0.00 N ATOM 0 H ASN A 40 -10.631 0.307 1.829 1.00 0.00 H new ATOM 0 HA ASN A 40 -11.544 -1.266 4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -10.188 -1.701 1.366 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -9.962 -2.951 2.574 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.864 -4.487 1.407 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.113 -4.547 1.633 1.00 0.00 H new ATOM 566 N CYS A 41 -9.501 -1.996 5.179 1.00 0.00 N ATOM 567 CA CYS A 41 -8.410 -2.289 6.037 1.00 0.00 C ATOM 568 C CYS A 41 -7.956 -3.703 5.688 1.00 0.00 C ATOM 569 O CYS A 41 -8.544 -4.683 6.151 1.00 0.00 O ATOM 570 CB CYS A 41 -8.872 -2.183 7.507 1.00 0.00 C ATOM 571 SG CYS A 41 -9.738 -0.604 7.921 1.00 0.00 S ATOM 0 H CYS A 41 -10.358 -2.491 5.427 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.583 -1.590 5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.538 -3.017 7.727 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.003 -2.288 8.157 1.00 0.00 H new ATOM 576 N ASP A 42 -6.970 -3.793 4.799 1.00 0.00 N ATOM 577 CA ASP A 42 -6.465 -5.072 4.255 1.00 0.00 C ATOM 578 C ASP A 42 -5.503 -5.723 5.230 1.00 0.00 C ATOM 579 O ASP A 42 -4.337 -5.352 5.286 1.00 0.00 O ATOM 580 CB ASP A 42 -5.741 -4.822 2.919 1.00 0.00 C ATOM 581 CG ASP A 42 -5.479 -6.074 2.109 1.00 0.00 C ATOM 582 OD1 ASP A 42 -4.665 -6.914 2.501 1.00 0.00 O ATOM 583 OD2 ASP A 42 -6.085 -6.213 1.030 1.00 0.00 O ATOM 0 H ASP A 42 -6.487 -2.976 4.425 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.314 -5.737 4.096 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.337 -4.133 2.320 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.790 -4.328 3.121 1.00 0.00 H new ATOM 588 N PRO A 43 -5.957 -6.763 5.960 1.00 0.00 N ATOM 589 CA PRO A 43 -5.156 -7.402 7.011 1.00 0.00 C ATOM 590 C PRO A 43 -4.022 -8.246 6.446 1.00 0.00 C ATOM 591 O PRO A 43 -3.165 -8.764 7.182 1.00 0.00 O ATOM 592 CB PRO A 43 -6.164 -8.285 7.743 1.00 0.00 C ATOM 593 CG PRO A 43 -7.234 -8.577 6.744 1.00 0.00 C ATOM 594 CD PRO A 43 -7.268 -7.420 5.788 1.00 0.00 C ATOM 0 HA PRO A 43 -4.670 -6.667 7.652 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.697 -9.204 8.098 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.571 -7.776 8.617 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.025 -9.508 6.216 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.199 -8.699 7.236 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.412 -7.757 4.761 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.087 -6.739 6.018 1.00 0.00 H new ATOM 602 N ARG A 44 -4.023 -8.390 5.153 1.00 0.00 N ATOM 603 CA ARG A 44 -3.014 -9.110 4.475 1.00 0.00 C ATOM 604 C ARG A 44 -1.837 -8.190 4.273 1.00 0.00 C ATOM 605 O ARG A 44 -0.716 -8.544 4.598 1.00 0.00 O ATOM 606 CB ARG A 44 -3.556 -9.638 3.147 1.00 0.00 C ATOM 607 CG ARG A 44 -2.513 -10.013 2.114 1.00 0.00 C ATOM 608 CD ARG A 44 -3.154 -10.158 0.750 1.00 0.00 C ATOM 609 NE ARG A 44 -3.975 -8.983 0.400 1.00 0.00 N ATOM 610 CZ ARG A 44 -4.509 -8.749 -0.808 1.00 0.00 C ATOM 611 NH1 ARG A 44 -4.391 -9.636 -1.793 1.00 0.00 N ATOM 612 NH2 ARG A 44 -5.201 -7.653 -1.016 1.00 0.00 N ATOM 0 H ARG A 44 -4.740 -8.000 4.541 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.693 -9.973 5.058 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.171 -10.514 3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.211 -8.881 2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.735 -9.250 2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.030 -10.948 2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.378 -10.296 -0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.776 -11.053 0.734 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.150 -8.296 1.133 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.888 -10.509 -1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.803 -9.442 -2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.332 -6.981 -0.260 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.608 -7.473 -1.934 1.00 0.00 H new ATOM 626 N ILE A 45 -2.102 -6.978 3.829 1.00 0.00 N ATOM 627 CA ILE A 45 -1.033 -6.049 3.552 1.00 0.00 C ATOM 628 C ILE A 45 -0.549 -5.427 4.832 1.00 0.00 C ATOM 629 O ILE A 45 -1.325 -4.946 5.641 1.00 0.00 O ATOM 630 CB ILE A 45 -1.433 -4.975 2.506 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.682 -5.672 1.180 1.00 0.00 C ATOM 632 CG2 ILE A 45 -0.326 -3.918 2.344 1.00 0.00 C ATOM 633 CD1 ILE A 45 -2.167 -4.762 0.072 1.00 0.00 C ATOM 0 H ILE A 45 -3.040 -6.618 3.654 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.212 -6.610 3.104 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.333 -4.461 2.843 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.759 -6.154 0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -2.418 -6.462 1.332 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.634 -3.179 1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.151 -3.424 3.300 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.593 -4.401 2.012 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -2.318 -5.344 -0.837 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -3.109 -4.299 0.367 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.424 -3.986 -0.113 1.00 0.00 H new ATOM 645 N ALA A 46 0.737 -5.479 5.016 1.00 0.00 N ATOM 646 CA ALA A 46 1.334 -4.986 6.218 1.00 0.00 C ATOM 647 C ALA A 46 1.595 -3.514 6.092 1.00 0.00 C ATOM 648 O ALA A 46 1.145 -2.723 6.916 1.00 0.00 O ATOM 649 CB ALA A 46 2.622 -5.730 6.520 1.00 0.00 C ATOM 0 H ALA A 46 1.397 -5.863 4.340 1.00 0.00 H new ATOM 0 HA ALA A 46 0.644 -5.153 7.045 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.061 -5.340 7.438 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.409 -6.792 6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.323 -5.593 5.697 1.00 0.00 H new ATOM 655 N TYR A 47 2.325 -3.153 5.057 1.00 0.00 N ATOM 656 CA TYR A 47 2.692 -1.778 4.790 1.00 0.00 C ATOM 657 C TYR A 47 3.337 -1.700 3.433 1.00 0.00 C ATOM 658 O TYR A 47 3.599 -2.736 2.805 1.00 0.00 O ATOM 659 CB TYR A 47 3.651 -1.190 5.882 1.00 0.00 C ATOM 660 CG TYR A 47 4.632 -2.175 6.531 1.00 0.00 C ATOM 661 CD1 TYR A 47 5.618 -2.815 5.794 1.00 0.00 C ATOM 662 CD2 TYR A 47 4.563 -2.444 7.893 1.00 0.00 C ATOM 663 CE1 TYR A 47 6.501 -3.698 6.394 1.00 0.00 C ATOM 664 CE2 TYR A 47 5.440 -3.323 8.499 1.00 0.00 C ATOM 665 CZ TYR A 47 6.407 -3.947 7.745 1.00 0.00 C ATOM 666 OH TYR A 47 7.292 -4.823 8.346 1.00 0.00 O ATOM 0 H TYR A 47 2.685 -3.815 4.369 1.00 0.00 H new ATOM 0 HA TYR A 47 1.784 -1.175 4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.227 -0.382 5.431 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.041 -0.747 6.669 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.699 -2.622 4.735 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.808 -1.955 8.490 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.261 -4.189 5.804 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.367 -3.519 9.559 1.00 0.00 H new ATOM 0 HH TYR A 47 7.090 -4.886 9.303 1.00 0.00 H new ATOM 676 N GLY A 48 3.565 -0.505 2.970 1.00 0.00 N ATOM 677 CA GLY A 48 4.235 -0.322 1.728 1.00 0.00 C ATOM 678 C GLY A 48 5.709 -0.235 1.981 1.00 0.00 C ATOM 679 O GLY A 48 6.171 0.674 2.684 1.00 0.00 O ATOM 0 H GLY A 48 3.293 0.358 3.441 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.016 -1.152 1.056 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.882 0.586 1.239 1.00 0.00 H new ATOM 683 N VAL A 49 6.439 -1.167 1.451 1.00 0.00 N ATOM 684 CA VAL A 49 7.855 -1.242 1.676 1.00 0.00 C ATOM 685 C VAL A 49 8.623 -0.521 0.597 1.00 0.00 C ATOM 686 O VAL A 49 8.526 -0.849 -0.588 1.00 0.00 O ATOM 687 CB VAL A 49 8.355 -2.715 1.793 1.00 0.00 C ATOM 688 CG1 VAL A 49 9.882 -2.791 1.879 1.00 0.00 C ATOM 689 CG2 VAL A 49 7.747 -3.372 3.006 1.00 0.00 C ATOM 0 H VAL A 49 6.071 -1.902 0.847 1.00 0.00 H new ATOM 0 HA VAL A 49 8.042 -0.747 2.629 1.00 0.00 H new ATOM 0 HB VAL A 49 8.041 -3.241 0.892 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.190 -3.833 1.959 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.319 -2.351 0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.225 -2.243 2.756 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.102 -4.400 3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.038 -2.823 3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.661 -3.369 2.915 1.00 0.00 H new ATOM 699 N CYS A 50 9.316 0.481 1.007 1.00 0.00 N ATOM 700 CA CYS A 50 10.241 1.177 0.185 1.00 0.00 C ATOM 701 C CYS A 50 11.622 0.747 0.657 1.00 0.00 C ATOM 702 O CYS A 50 12.063 1.181 1.730 1.00 0.00 O ATOM 703 CB CYS A 50 10.056 2.695 0.328 1.00 0.00 C ATOM 704 SG CYS A 50 8.781 3.412 -0.775 1.00 0.00 S ATOM 0 H CYS A 50 9.253 0.851 1.955 1.00 0.00 H new ATOM 0 HA CYS A 50 10.095 0.946 -0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 50 9.793 2.920 1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.009 3.185 0.128 1.00 0.00 H new ATOM 709 N PRO A 51 12.278 -0.175 -0.110 1.00 0.00 N ATOM 710 CA PRO A 51 13.573 -0.800 0.234 1.00 0.00 C ATOM 711 C PRO A 51 14.556 0.128 0.935 1.00 0.00 C ATOM 712 O PRO A 51 15.008 1.143 0.370 1.00 0.00 O ATOM 713 CB PRO A 51 14.106 -1.219 -1.125 1.00 0.00 C ATOM 714 CG PRO A 51 12.883 -1.619 -1.867 1.00 0.00 C ATOM 715 CD PRO A 51 11.795 -0.675 -1.417 1.00 0.00 C ATOM 0 HA PRO A 51 13.444 -1.612 0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 51 14.627 -0.401 -1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 51 14.813 -2.044 -1.042 1.00 0.00 H new ATOM 0 HG2 PRO A 51 13.040 -1.549 -2.943 1.00 0.00 H new ATOM 0 HG3 PRO A 51 12.616 -2.653 -1.650 1.00 0.00 H new ATOM 0 HD2 PRO A 51 11.652 0.139 -2.128 1.00 0.00 H new ATOM 0 HD3 PRO A 51 10.837 -1.186 -1.320 1.00 0.00 H new ATOM 723 N ARG A 52 14.878 -0.220 2.169 1.00 0.00 N ATOM 724 CA ARG A 52 15.776 0.567 2.984 1.00 0.00 C ATOM 725 C ARG A 52 17.229 0.238 2.639 1.00 0.00 C ATOM 726 O ARG A 52 17.965 -0.352 3.437 1.00 0.00 O ATOM 727 CB ARG A 52 15.504 0.338 4.480 1.00 0.00 C ATOM 728 CG ARG A 52 14.053 0.539 4.892 1.00 0.00 C ATOM 729 CD ARG A 52 13.893 0.634 6.403 1.00 0.00 C ATOM 730 NE ARG A 52 14.525 -0.482 7.125 1.00 0.00 N ATOM 731 CZ ARG A 52 14.040 -1.046 8.242 1.00 0.00 C ATOM 732 NH1 ARG A 52 12.845 -0.694 8.723 1.00 0.00 N ATOM 733 NH2 ARG A 52 14.748 -1.975 8.878 1.00 0.00 N ATOM 0 H ARG A 52 14.522 -1.057 2.631 1.00 0.00 H new ATOM 0 HA ARG A 52 15.599 1.621 2.771 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.806 -0.676 4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 52 16.131 1.016 5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 52 13.668 1.448 4.430 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.452 -0.289 4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 52 14.325 1.573 6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 52 12.831 0.662 6.648 1.00 0.00 H new ATOM 0 HE ARG A 52 15.397 -0.855 6.748 1.00 0.00 H new ATOM 0 HH11 ARG A 52 12.289 0.012 8.240 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.489 -1.131 9.573 1.00 0.00 H new ATOM 0 HH21 ARG A 52 15.659 -2.258 8.517 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.380 -2.404 9.727 1.00 0.00 H new ATOM 747 N SER A 53 17.599 0.591 1.441 1.00 0.00 N ATOM 748 CA SER A 53 18.924 0.405 0.930 1.00 0.00 C ATOM 749 C SER A 53 19.320 1.701 0.232 1.00 0.00 C ATOM 750 O SER A 53 20.096 1.676 -0.745 1.00 0.00 O ATOM 751 CB SER A 53 18.941 -0.763 -0.068 1.00 0.00 C ATOM 752 OG SER A 53 18.220 -1.900 0.431 1.00 0.00 O ATOM 753 OXT SER A 53 18.794 2.755 0.621 1.00 0.00 O ATOM 0 H SER A 53 16.965 1.030 0.773 1.00 0.00 H new ATOM 0 HA SER A 53 19.623 0.170 1.732 1.00 0.00 H new ATOM 0 HB2 SER A 53 18.503 -0.441 -1.013 1.00 0.00 H new ATOM 0 HB3 SER A 53 19.972 -1.049 -0.276 1.00 0.00 H new ATOM 0 HG SER A 53 18.251 -2.623 -0.230 1.00 0.00 H new TER 759 SER A 53