USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -176:sc= 0 (180deg=-0.0127) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 0 (180deg=-2.26e-05) USER MOD Single : A 8 ASN : amide:sc= -1.35 K(o=-1.4,f=-0.002) USER MOD Single : A 16 THR OG1 : rot 45:sc= 0.0794 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0145 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.358 0.017 -0.027 1.00 0.00 N ATOM 2 CA SER A 1 2.120 0.013 -1.270 1.00 0.00 C ATOM 3 C SER A 1 2.435 -1.413 -1.710 1.00 0.00 C ATOM 4 O SER A 1 3.599 -1.799 -1.816 1.00 0.00 O ATOM 5 CB SER A 1 3.418 0.804 -1.099 1.00 0.00 C ATOM 6 OG SER A 1 3.839 1.366 -2.329 1.00 0.00 O ATOM 0 H1 SER A 1 1.097 0.994 0.217 1.00 0.00 H new ATOM 0 H3 SER A 1 1.937 -0.388 0.736 1.00 0.00 H new ATOM 0 HA SER A 1 1.512 0.487 -2.041 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.270 1.596 -0.365 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.198 0.150 -0.709 1.00 0.00 H new ATOM 0 HG SER A 1 4.670 1.868 -2.192 1.00 0.00 H new ATOM 12 N TRP A 2 1.389 -2.191 -1.964 1.00 0.00 N ATOM 13 CA TRP A 2 1.553 -3.576 -2.393 1.00 0.00 C ATOM 14 C TRP A 2 2.604 -3.685 -3.492 1.00 0.00 C ATOM 15 O TRP A 2 2.657 -2.873 -4.416 1.00 0.00 O ATOM 16 CB TRP A 2 0.219 -4.139 -2.887 1.00 0.00 C ATOM 17 CG TRP A 2 0.317 -5.553 -3.377 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.056 -6.681 -2.703 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.822 -5.988 -4.644 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.187 -7.791 -3.476 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.724 -7.393 -4.671 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.345 -5.327 -5.759 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.132 -8.146 -5.769 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.749 -6.076 -6.847 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.640 -7.473 -6.847 1.00 0.00 C ATOM 0 H TRP A 2 0.419 -1.887 -1.881 1.00 0.00 H new ATOM 0 HA TRP A 2 1.890 -4.159 -1.536 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.509 -4.092 -2.077 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.158 -3.508 -3.692 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.479 -6.698 -1.710 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.002 -8.756 -3.204 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.432 -4.251 -5.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.050 -9.223 -5.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.156 -5.576 -7.713 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.963 -8.029 -7.714 1.00 0.00 H new ATOM 36 N PRO A 3 3.461 -4.711 -3.393 1.00 0.00 N ATOM 37 CA PRO A 3 3.408 -5.684 -2.297 1.00 0.00 C ATOM 38 C PRO A 3 3.828 -5.077 -0.963 1.00 0.00 C ATOM 39 O PRO A 3 3.240 -5.377 0.077 1.00 0.00 O ATOM 40 CB PRO A 3 4.405 -6.762 -2.732 1.00 0.00 C ATOM 41 CG PRO A 3 5.355 -6.057 -3.637 1.00 0.00 C ATOM 42 CD PRO A 3 4.549 -5.001 -4.342 1.00 0.00 C ATOM 0 HA PRO A 3 2.398 -6.059 -2.133 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.921 -7.193 -1.874 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.903 -7.581 -3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.174 -5.611 -3.072 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.801 -6.750 -4.351 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.146 -4.114 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.164 -5.360 -5.297 1.00 0.00 H new ATOM 50 N ILE A 4 4.846 -4.224 -1.000 1.00 0.00 N ATOM 51 CA ILE A 4 5.342 -3.575 0.207 1.00 0.00 C ATOM 52 C ILE A 4 4.193 -3.032 1.051 1.00 0.00 C ATOM 53 O ILE A 4 3.103 -2.771 0.541 1.00 0.00 O ATOM 54 CB ILE A 4 6.306 -2.423 -0.129 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.373 -2.895 -1.119 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.953 -1.886 1.139 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.082 -4.159 -0.687 1.00 0.00 C ATOM 0 H ILE A 4 5.343 -3.966 -1.853 1.00 0.00 H new ATOM 0 HA ILE A 4 5.880 -4.334 0.775 1.00 0.00 H new ATOM 0 HB ILE A 4 5.738 -1.617 -0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.907 -3.063 -2.090 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.109 -2.102 -1.252 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.632 -1.072 0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.180 -1.517 1.813 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.511 -2.684 1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.824 -4.434 -1.436 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.577 -3.990 0.269 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.356 -4.965 -0.582 1.00 0.00 H new ATOM 69 N CYS A 5 4.445 -2.862 2.344 1.00 0.00 N ATOM 70 CA CYS A 5 3.434 -2.348 3.260 1.00 0.00 C ATOM 71 C CYS A 5 3.913 -1.066 3.936 1.00 0.00 C ATOM 72 O CYS A 5 5.077 -0.951 4.320 1.00 0.00 O ATOM 73 CB CYS A 5 3.093 -3.399 4.318 1.00 0.00 C ATOM 74 SG CYS A 5 1.668 -4.450 3.890 1.00 0.00 S ATOM 0 H CYS A 5 5.342 -3.073 2.782 1.00 0.00 H new ATOM 0 HA CYS A 5 2.538 -2.120 2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.964 -4.034 4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.888 -2.895 5.263 1.00 0.00 H new ATOM 79 N LYS A 6 3.007 -0.105 4.079 1.00 0.00 N ATOM 80 CA LYS A 6 3.334 1.168 4.710 1.00 0.00 C ATOM 81 C LYS A 6 2.122 1.743 5.436 1.00 0.00 C ATOM 82 O LYS A 6 1.010 1.736 4.909 1.00 0.00 O ATOM 83 CB LYS A 6 3.835 2.165 3.663 1.00 0.00 C ATOM 84 CG LYS A 6 5.341 2.136 3.466 1.00 0.00 C ATOM 85 CD LYS A 6 5.720 1.458 2.160 1.00 0.00 C ATOM 86 CE LYS A 6 7.224 1.488 1.932 1.00 0.00 C ATOM 87 NZ LYS A 6 7.692 2.835 1.502 1.00 0.00 N ATOM 0 H LYS A 6 2.039 -0.184 3.766 1.00 0.00 H new ATOM 0 HA LYS A 6 4.123 0.991 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.348 1.954 2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.535 3.170 3.958 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.730 3.154 3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.808 1.610 4.299 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.373 0.425 2.171 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.215 1.955 1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.737 1.201 2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.491 0.751 1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.719 2.810 1.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.209 3.105 0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.475 3.531 2.244 1.00 0.00 H new ATOM 101 N ARG A 7 2.346 2.241 6.648 1.00 0.00 N ATOM 102 CA ARG A 7 1.272 2.821 7.445 1.00 0.00 C ATOM 103 C ARG A 7 0.903 4.210 6.934 1.00 0.00 C ATOM 104 O ARG A 7 -0.131 4.393 6.294 1.00 0.00 O ATOM 105 CB ARG A 7 1.686 2.900 8.916 1.00 0.00 C ATOM 106 CG ARG A 7 0.721 3.698 9.778 1.00 0.00 C ATOM 107 CD ARG A 7 0.546 3.066 11.150 1.00 0.00 C ATOM 108 NE ARG A 7 1.368 3.721 12.164 1.00 0.00 N ATOM 109 CZ ARG A 7 1.064 4.891 12.713 1.00 0.00 C ATOM 110 NH1 ARG A 7 -0.038 5.532 12.348 1.00 0.00 N ATOM 111 NH2 ARG A 7 1.862 5.424 13.629 1.00 0.00 N ATOM 0 H ARG A 7 3.261 2.254 7.099 1.00 0.00 H new ATOM 0 HA ARG A 7 0.398 2.176 7.354 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.767 1.890 9.317 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.677 3.350 8.982 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.090 4.718 9.890 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.246 3.762 9.280 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.502 3.120 11.443 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.808 2.009 11.098 1.00 0.00 H new ATOM 0 HE ARG A 7 2.223 3.254 12.467 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.654 5.126 11.644 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.269 6.431 12.771 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.711 4.935 13.913 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.627 6.323 14.050 1.00 0.00 H new ATOM 125 N ASN A 8 1.758 5.187 7.222 1.00 0.00 N ATOM 126 CA ASN A 8 1.522 6.560 6.792 1.00 0.00 C ATOM 127 C ASN A 8 2.329 6.884 5.539 1.00 0.00 C ATOM 128 O ASN A 8 2.613 8.047 5.254 1.00 0.00 O ATOM 129 CB ASN A 8 1.885 7.537 7.913 1.00 0.00 C ATOM 130 CG ASN A 8 0.694 7.882 8.787 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.471 9.046 9.119 1.00 0.00 O ATOM 132 ND2 ASN A 8 -0.076 6.868 9.163 1.00 0.00 N ATOM 0 H ASN A 8 2.620 5.053 7.751 1.00 0.00 H new ATOM 0 HA ASN A 8 0.463 6.664 6.557 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.671 7.102 8.530 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.290 8.451 7.478 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.892 7.038 9.752 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.148 5.919 8.863 1.00 0.00 H new ATOM 139 N GLY A 9 2.696 5.847 4.792 1.00 0.00 N ATOM 140 CA GLY A 9 3.467 6.042 3.578 1.00 0.00 C ATOM 141 C GLY A 9 4.959 5.911 3.811 1.00 0.00 C ATOM 142 O GLY A 9 5.764 6.379 3.005 1.00 0.00 O ATOM 0 H GLY A 9 2.473 4.875 5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.154 5.312 2.831 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.252 7.029 3.169 1.00 0.00 H new ATOM 146 N LEU A 10 5.329 5.274 4.917 1.00 0.00 N ATOM 147 CA LEU A 10 6.736 5.084 5.255 1.00 0.00 C ATOM 148 C LEU A 10 7.009 3.638 5.654 1.00 0.00 C ATOM 149 O LEU A 10 6.130 2.924 6.138 1.00 0.00 O ATOM 150 CB LEU A 10 7.138 6.024 6.393 1.00 0.00 C ATOM 151 CG LEU A 10 6.859 7.510 6.167 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.353 8.159 7.446 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.110 8.218 5.667 1.00 0.00 C ATOM 0 H LEU A 10 4.675 4.881 5.594 1.00 0.00 H new ATOM 0 HA LEU A 10 7.332 5.316 4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.617 5.711 7.297 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.205 5.900 6.580 1.00 0.00 H new ATOM 0 HG LEU A 10 6.084 7.602 5.406 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.160 9.216 7.266 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.431 7.671 7.762 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.105 8.056 8.228 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.893 9.275 5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.905 8.116 6.405 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.429 7.771 4.725 1.00 0.00 H new ATOM 165 N PRO A 11 8.258 3.193 5.449 1.00 0.00 N ATOM 166 CA PRO A 11 8.677 1.829 5.783 1.00 0.00 C ATOM 167 C PRO A 11 8.735 1.592 7.288 1.00 0.00 C ATOM 168 O PRO A 11 9.815 1.525 7.875 1.00 0.00 O ATOM 169 CB PRO A 11 10.077 1.728 5.171 1.00 0.00 C ATOM 170 CG PRO A 11 10.570 3.133 5.120 1.00 0.00 C ATOM 171 CD PRO A 11 9.357 3.988 4.876 1.00 0.00 C ATOM 0 HA PRO A 11 7.977 1.084 5.405 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.730 1.101 5.778 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.043 1.284 4.176 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.061 3.409 6.053 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.304 3.261 4.324 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.446 4.960 5.362 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.205 4.176 3.813 1.00 0.00 H new ATOM 179 N VAL A 12 7.566 1.465 7.908 1.00 0.00 N ATOM 180 CA VAL A 12 7.484 1.234 9.345 1.00 0.00 C ATOM 181 C VAL A 12 6.907 -0.144 9.648 1.00 0.00 C ATOM 182 O VAL A 12 7.205 -0.740 10.684 1.00 0.00 O ATOM 183 CB VAL A 12 6.619 2.304 10.037 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.145 3.698 9.729 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.165 2.169 9.613 1.00 0.00 C ATOM 0 H VAL A 12 6.663 1.518 7.437 1.00 0.00 H new ATOM 0 HA VAL A 12 8.501 1.292 9.733 1.00 0.00 H new ATOM 0 HB VAL A 12 6.676 2.150 11.115 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.521 4.440 10.227 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.171 3.787 10.087 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.121 3.866 8.652 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.568 2.933 10.111 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.088 2.295 8.533 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.795 1.182 9.890 1.00 0.00 H new ATOM 195 N CYS A 13 6.080 -0.646 8.737 1.00 0.00 N ATOM 196 CA CYS A 13 5.460 -1.955 8.906 1.00 0.00 C ATOM 197 C CYS A 13 6.478 -3.071 8.687 1.00 0.00 C ATOM 198 O CYS A 13 6.453 -4.092 9.374 1.00 0.00 O ATOM 199 CB CYS A 13 4.292 -2.118 7.932 1.00 0.00 C ATOM 200 SG CYS A 13 3.189 -0.671 7.844 1.00 0.00 S ATOM 0 H CYS A 13 5.824 -0.166 7.874 1.00 0.00 H new ATOM 0 HA CYS A 13 5.086 -2.023 9.927 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.688 -2.320 6.937 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.707 -2.990 8.225 1.00 0.00 H new ATOM 205 N GLY A 14 7.373 -2.868 7.726 1.00 0.00 N ATOM 206 CA GLY A 14 8.387 -3.865 7.434 1.00 0.00 C ATOM 207 C GLY A 14 7.790 -5.213 7.081 1.00 0.00 C ATOM 208 O GLY A 14 8.191 -6.239 7.629 1.00 0.00 O ATOM 0 H GLY A 14 7.415 -2.031 7.144 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.006 -3.518 6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.042 -3.976 8.298 1.00 0.00 H new ATOM 212 N GLU A 15 6.828 -5.210 6.163 1.00 0.00 N ATOM 213 CA GLU A 15 6.174 -6.443 5.740 1.00 0.00 C ATOM 214 C GLU A 15 5.742 -6.356 4.279 1.00 0.00 C ATOM 215 O GLU A 15 5.724 -5.275 3.688 1.00 0.00 O ATOM 216 CB GLU A 15 4.960 -6.732 6.626 1.00 0.00 C ATOM 217 CG GLU A 15 3.768 -5.834 6.338 1.00 0.00 C ATOM 218 CD GLU A 15 2.684 -5.947 7.392 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.305 -7.088 7.732 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.216 -4.897 7.877 1.00 0.00 O ATOM 0 H GLU A 15 6.485 -4.369 5.699 1.00 0.00 H new ATOM 0 HA GLU A 15 6.891 -7.258 5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.662 -7.772 6.491 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.248 -6.616 7.671 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.104 -4.799 6.277 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.351 -6.091 5.364 1.00 0.00 H new ATOM 227 N THR A 16 5.394 -7.501 3.702 1.00 0.00 N ATOM 228 CA THR A 16 4.964 -7.556 2.310 1.00 0.00 C ATOM 229 C THR A 16 3.656 -8.327 2.169 1.00 0.00 C ATOM 230 O THR A 16 3.610 -9.537 2.393 1.00 0.00 O ATOM 231 CB THR A 16 6.033 -8.213 1.417 1.00 0.00 C ATOM 232 OG1 THR A 16 6.563 -9.377 2.062 1.00 0.00 O ATOM 233 CG2 THR A 16 7.160 -7.237 1.115 1.00 0.00 C ATOM 0 H THR A 16 5.401 -8.404 4.177 1.00 0.00 H new ATOM 0 HA THR A 16 4.813 -6.527 1.985 1.00 0.00 H new ATOM 0 HB THR A 16 5.562 -8.502 0.477 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.828 -9.907 2.436 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.903 -7.723 0.483 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.758 -6.366 0.598 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.628 -6.921 2.048 1.00 0.00 H new ATOM 241 N CYS A 17 2.595 -7.620 1.795 1.00 0.00 N ATOM 242 CA CYS A 17 1.286 -8.237 1.623 1.00 0.00 C ATOM 243 C CYS A 17 1.134 -8.809 0.216 1.00 0.00 C ATOM 244 O CYS A 17 1.502 -8.168 -0.769 1.00 0.00 O ATOM 245 CB CYS A 17 0.178 -7.217 1.893 1.00 0.00 C ATOM 246 SG CYS A 17 0.243 -5.748 0.818 1.00 0.00 S ATOM 0 H CYS A 17 2.617 -6.618 1.605 1.00 0.00 H new ATOM 0 HA CYS A 17 1.201 -9.054 2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.789 -7.704 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.239 -6.896 2.933 1.00 0.00 H new ATOM 251 N THR A 18 0.591 -10.019 0.130 1.00 0.00 N ATOM 252 CA THR A 18 0.391 -10.678 -1.154 1.00 0.00 C ATOM 253 C THR A 18 -1.077 -11.025 -1.372 1.00 0.00 C ATOM 254 O THR A 18 -1.408 -11.891 -2.183 1.00 0.00 O ATOM 255 CB THR A 18 1.232 -11.964 -1.263 1.00 0.00 C ATOM 256 OG1 THR A 18 1.295 -12.617 0.010 1.00 0.00 O ATOM 257 CG2 THR A 18 2.640 -11.650 -1.748 1.00 0.00 C ATOM 0 H THR A 18 0.282 -10.563 0.936 1.00 0.00 H new ATOM 0 HA THR A 18 0.713 -9.975 -1.922 1.00 0.00 H new ATOM 0 HB THR A 18 0.754 -12.625 -1.987 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.830 -13.435 -0.068 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.215 -12.573 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.590 -11.179 -2.730 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.124 -10.972 -1.045 1.00 0.00 H new ATOM 265 N LEU A 19 -1.955 -10.343 -0.644 1.00 0.00 N ATOM 266 CA LEU A 19 -3.390 -10.579 -0.759 1.00 0.00 C ATOM 267 C LEU A 19 -4.159 -9.261 -0.770 1.00 0.00 C ATOM 268 O LEU A 19 -5.377 -9.240 -0.598 1.00 0.00 O ATOM 269 CB LEU A 19 -3.877 -11.456 0.396 1.00 0.00 C ATOM 270 CG LEU A 19 -2.928 -11.583 1.588 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.761 -10.241 2.283 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.437 -12.632 2.566 1.00 0.00 C ATOM 0 H LEU A 19 -1.699 -9.623 0.031 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.574 -11.095 -1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.826 -11.057 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.077 -12.455 0.008 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.953 -11.902 1.219 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.082 -10.351 3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.350 -9.516 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.730 -9.892 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.749 -12.709 3.408 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.423 -12.343 2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.504 -13.597 2.063 1.00 0.00 H new ATOM 284 N GLY A 20 -3.439 -8.163 -0.977 1.00 0.00 N ATOM 285 CA GLY A 20 -4.070 -6.857 -1.010 1.00 0.00 C ATOM 286 C GLY A 20 -4.425 -6.350 0.374 1.00 0.00 C ATOM 287 O GLY A 20 -5.477 -5.739 0.569 1.00 0.00 O ATOM 0 H GLY A 20 -2.429 -8.155 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.401 -6.146 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.973 -6.909 -1.618 1.00 0.00 H new ATOM 291 N THR A 21 -3.547 -6.604 1.339 1.00 0.00 N ATOM 292 CA THR A 21 -3.775 -6.172 2.712 1.00 0.00 C ATOM 293 C THR A 21 -2.619 -6.584 3.617 1.00 0.00 C ATOM 294 O THR A 21 -2.165 -7.728 3.579 1.00 0.00 O ATOM 295 CB THR A 21 -5.085 -6.754 3.275 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.202 -6.441 4.667 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.133 -8.262 3.083 1.00 0.00 C ATOM 0 H THR A 21 -2.671 -7.107 1.195 1.00 0.00 H new ATOM 0 HA THR A 21 -3.849 -5.085 2.693 1.00 0.00 H new ATOM 0 HB THR A 21 -5.918 -6.308 2.732 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.038 -6.813 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.067 -8.651 3.488 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.074 -8.496 2.020 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.293 -8.722 3.603 1.00 0.00 H new ATOM 305 N CYS A 22 -2.146 -5.645 4.430 1.00 0.00 N ATOM 306 CA CYS A 22 -1.043 -5.911 5.345 1.00 0.00 C ATOM 307 C CYS A 22 -1.450 -6.930 6.406 1.00 0.00 C ATOM 308 O CYS A 22 -2.616 -7.006 6.793 1.00 0.00 O ATOM 309 CB CYS A 22 -0.587 -4.614 6.017 1.00 0.00 C ATOM 310 SG CYS A 22 0.134 -3.397 4.869 1.00 0.00 S ATOM 0 H CYS A 22 -2.510 -4.693 4.473 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.216 -6.324 4.768 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.439 -4.160 6.523 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.149 -4.854 6.785 1.00 0.00 H new ATOM 315 N SER A 23 -0.479 -7.710 6.872 1.00 0.00 N ATOM 316 CA SER A 23 -0.736 -8.726 7.885 1.00 0.00 C ATOM 317 C SER A 23 -1.176 -8.086 9.198 1.00 0.00 C ATOM 318 O SER A 23 -1.865 -8.709 10.007 1.00 0.00 O ATOM 319 CB SER A 23 0.515 -9.577 8.113 1.00 0.00 C ATOM 320 OG SER A 23 0.187 -10.816 8.717 1.00 0.00 O ATOM 0 H SER A 23 0.492 -7.657 6.564 1.00 0.00 H new ATOM 0 HA SER A 23 -1.542 -9.366 7.526 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.016 -9.754 7.161 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.217 -9.035 8.747 1.00 0.00 H new ATOM 0 HG SER A 23 1.004 -11.341 8.850 1.00 0.00 H new ATOM 326 N THR A 24 -0.773 -6.836 9.404 1.00 0.00 N ATOM 327 CA THR A 24 -1.123 -6.110 10.618 1.00 0.00 C ATOM 328 C THR A 24 -2.478 -5.425 10.477 1.00 0.00 C ATOM 329 O THR A 24 -3.113 -5.497 9.426 1.00 0.00 O ATOM 330 CB THR A 24 -0.059 -5.052 10.967 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.287 -4.545 12.287 1.00 0.00 O ATOM 332 CG2 THR A 24 -0.086 -3.907 9.967 1.00 0.00 C ATOM 0 H THR A 24 -0.203 -6.305 8.745 1.00 0.00 H new ATOM 0 HA THR A 24 -1.172 -6.844 11.422 1.00 0.00 H new ATOM 0 HB THR A 24 0.921 -5.527 10.925 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.394 -3.874 12.502 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.674 -3.173 10.234 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.117 -4.292 8.968 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.068 -3.434 9.981 1.00 0.00 H new ATOM 340 N GLN A 25 -2.913 -4.760 11.543 1.00 0.00 N ATOM 341 CA GLN A 25 -4.193 -4.062 11.537 1.00 0.00 C ATOM 342 C GLN A 25 -3.994 -2.559 11.702 1.00 0.00 C ATOM 343 O GLN A 25 -4.727 -1.902 12.440 1.00 0.00 O ATOM 344 CB GLN A 25 -5.094 -4.594 12.652 1.00 0.00 C ATOM 345 CG GLN A 25 -6.549 -4.179 12.509 1.00 0.00 C ATOM 346 CD GLN A 25 -7.449 -5.332 12.111 1.00 0.00 C ATOM 347 OE1 GLN A 25 -8.022 -6.010 12.964 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.577 -5.561 10.809 1.00 0.00 N ATOM 0 H GLN A 25 -2.398 -4.690 12.421 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.672 -4.244 10.575 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.035 -5.682 12.667 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.717 -4.241 13.612 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.898 -3.760 13.453 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.626 -3.389 11.762 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.083 -4.974 10.137 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.169 -6.324 10.481 1.00 0.00 H new ATOM 357 N GLY A 26 -2.995 -2.019 11.008 1.00 0.00 N ATOM 358 CA GLY A 26 -2.717 -0.597 11.092 1.00 0.00 C ATOM 359 C GLY A 26 -1.780 -0.124 9.998 1.00 0.00 C ATOM 360 O GLY A 26 -1.074 0.871 10.163 1.00 0.00 O ATOM 0 H GLY A 26 -2.374 -2.541 10.390 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.653 -0.043 11.029 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.278 -0.372 12.064 1.00 0.00 H new ATOM 364 N CYS A 27 -1.772 -0.840 8.879 1.00 0.00 N ATOM 365 CA CYS A 27 -0.913 -0.489 7.754 1.00 0.00 C ATOM 366 C CYS A 27 -1.694 -0.522 6.443 1.00 0.00 C ATOM 367 O CYS A 27 -2.791 -1.078 6.374 1.00 0.00 O ATOM 368 CB CYS A 27 0.276 -1.448 7.675 1.00 0.00 C ATOM 369 SG CYS A 27 1.568 -1.133 8.920 1.00 0.00 S ATOM 0 H CYS A 27 -2.350 -1.666 8.727 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.544 0.524 7.913 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.086 -2.469 7.793 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.719 -1.380 6.682 1.00 0.00 H new ATOM 374 N THR A 28 -1.121 0.077 5.404 1.00 0.00 N ATOM 375 CA THR A 28 -1.763 0.118 4.096 1.00 0.00 C ATOM 376 C THR A 28 -0.770 -0.208 2.986 1.00 0.00 C ATOM 377 O THR A 28 0.200 0.520 2.773 1.00 0.00 O ATOM 378 CB THR A 28 -2.389 1.498 3.820 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.352 2.299 5.006 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.826 1.355 3.343 1.00 0.00 C ATOM 0 H THR A 28 -0.213 0.541 5.443 1.00 0.00 H new ATOM 0 HA THR A 28 -2.552 -0.634 4.107 1.00 0.00 H new ATOM 0 HB THR A 28 -1.810 1.985 3.035 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.750 3.175 4.822 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.247 2.343 3.155 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.848 0.770 2.424 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.415 0.850 4.108 1.00 0.00 H new ATOM 388 N CYS A 29 -1.017 -1.307 2.281 1.00 0.00 N ATOM 389 CA CYS A 29 -0.145 -1.730 1.192 1.00 0.00 C ATOM 390 C CYS A 29 0.093 -0.587 0.210 1.00 0.00 C ATOM 391 O CYS A 29 -0.741 -0.313 -0.653 1.00 0.00 O ATOM 392 CB CYS A 29 -0.753 -2.928 0.460 1.00 0.00 C ATOM 393 SG CYS A 29 -1.038 -4.382 1.520 1.00 0.00 S ATOM 0 H CYS A 29 -1.815 -1.921 2.445 1.00 0.00 H new ATOM 0 HA CYS A 29 0.814 -2.023 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.701 -2.625 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.093 -3.213 -0.359 1.00 0.00 H new TER 398 CYS A 29