USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 154:sc= 0.657 (180deg=0.279) USER MOD Single : A 4 SER OG : rot 38:sc= 0.0257 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -54:sc= 0.122 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0574 F(o=-1.8!,f=-0.057) USER MOD Single : A 26 TYR OH : rot 180:sc=-0.00941 USER MOD Single : A 27 ASN : amide:sc= -0.584 K(o=-0.58,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.036 3.030 -3.288 1.00 0.00 N ATOM 2 CA CYS A 1 4.433 1.635 -3.327 1.00 0.00 C ATOM 3 C CYS A 1 3.655 0.888 -4.400 1.00 0.00 C ATOM 4 O CYS A 1 2.537 1.269 -4.746 1.00 0.00 O ATOM 5 CB CYS A 1 4.219 1.005 -1.963 1.00 0.00 C ATOM 6 SG CYS A 1 4.882 2.020 -0.602 1.00 0.00 S ATOM 0 H3 CYS A 1 4.207 3.413 -2.337 1.00 0.00 H new ATOM 0 HA CYS A 1 5.492 1.572 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.152 0.846 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.694 0.024 -1.943 1.00 0.00 H new ATOM 11 N ALA A 2 4.251 -0.170 -4.936 1.00 0.00 N ATOM 12 CA ALA A 2 3.612 -0.946 -5.985 1.00 0.00 C ATOM 13 C ALA A 2 2.695 -2.027 -5.423 1.00 0.00 C ATOM 14 O ALA A 2 2.687 -3.154 -5.912 1.00 0.00 O ATOM 15 CB ALA A 2 4.663 -1.557 -6.899 1.00 0.00 C ATOM 0 H ALA A 2 5.173 -0.508 -4.661 1.00 0.00 H new ATOM 0 HA ALA A 2 2.987 -0.265 -6.563 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.172 -2.136 -7.681 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.256 -0.763 -7.353 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.315 -2.210 -6.319 1.00 0.00 H new ATOM 21 N GLU A 3 1.911 -1.676 -4.411 1.00 0.00 N ATOM 22 CA GLU A 3 0.982 -2.622 -3.803 1.00 0.00 C ATOM 23 C GLU A 3 -0.245 -1.911 -3.256 1.00 0.00 C ATOM 24 O GLU A 3 -0.138 -0.879 -2.591 1.00 0.00 O ATOM 25 CB GLU A 3 1.638 -3.409 -2.660 1.00 0.00 C ATOM 26 CG GLU A 3 2.638 -4.466 -3.103 1.00 0.00 C ATOM 27 CD GLU A 3 3.045 -5.384 -1.967 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.436 -4.871 -0.900 1.00 0.00 O ATOM 29 OE2 GLU A 3 2.997 -6.614 -2.132 1.00 0.00 O ATOM 0 H GLU A 3 1.899 -0.745 -3.994 1.00 0.00 H new ATOM 0 HA GLU A 3 0.687 -3.314 -4.592 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.143 -2.706 -1.998 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.856 -3.892 -2.075 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.204 -5.059 -3.909 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.524 -3.978 -3.508 1.00 0.00 H new ATOM 36 N SER A 4 -1.404 -2.487 -3.514 1.00 0.00 N ATOM 37 CA SER A 4 -2.653 -1.947 -3.019 1.00 0.00 C ATOM 38 C SER A 4 -3.144 -2.824 -1.886 1.00 0.00 C ATOM 39 O SER A 4 -3.211 -4.045 -2.025 1.00 0.00 O ATOM 40 CB SER A 4 -3.689 -1.878 -4.133 1.00 0.00 C ATOM 41 OG SER A 4 -3.677 -3.063 -4.910 1.00 0.00 O ATOM 0 H SER A 4 -1.505 -3.337 -4.069 1.00 0.00 H new ATOM 0 HA SER A 4 -2.494 -0.932 -2.655 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.680 -1.730 -3.704 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.486 -1.018 -4.771 1.00 0.00 H new ATOM 0 HG SER A 4 -3.527 -3.836 -4.326 1.00 0.00 H new ATOM 47 N CYS A 5 -3.467 -2.215 -0.765 1.00 0.00 N ATOM 48 CA CYS A 5 -3.922 -2.973 0.391 1.00 0.00 C ATOM 49 C CYS A 5 -5.423 -3.232 0.351 1.00 0.00 C ATOM 50 O CYS A 5 -5.963 -3.882 1.245 1.00 0.00 O ATOM 51 CB CYS A 5 -3.517 -2.272 1.693 1.00 0.00 C ATOM 52 SG CYS A 5 -3.923 -0.497 1.761 1.00 0.00 S ATOM 0 H CYS A 5 -3.425 -1.205 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.431 -3.945 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.006 -2.775 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.443 -2.391 1.835 1.00 0.00 H new ATOM 57 N VAL A 6 -6.076 -2.719 -0.696 1.00 0.00 N ATOM 58 CA VAL A 6 -7.526 -2.859 -0.897 1.00 0.00 C ATOM 59 C VAL A 6 -8.063 -4.227 -0.469 1.00 0.00 C ATOM 60 O VAL A 6 -9.093 -4.312 0.200 1.00 0.00 O ATOM 61 CB VAL A 6 -7.914 -2.641 -2.378 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.426 -2.564 -2.534 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.257 -1.395 -2.944 1.00 0.00 C ATOM 0 H VAL A 6 -5.612 -2.191 -1.435 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.974 -2.092 -0.265 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.550 -3.498 -2.944 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.676 -2.410 -3.584 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.875 -3.494 -2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.811 -1.732 -1.944 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.550 -1.271 -3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.575 -0.524 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.173 -1.495 -2.881 1.00 0.00 H new ATOM 73 N TYR A 7 -7.380 -5.288 -0.872 1.00 0.00 N ATOM 74 CA TYR A 7 -7.816 -6.638 -0.540 1.00 0.00 C ATOM 75 C TYR A 7 -6.960 -7.282 0.548 1.00 0.00 C ATOM 76 O TYR A 7 -7.402 -8.227 1.195 1.00 0.00 O ATOM 77 CB TYR A 7 -7.790 -7.529 -1.786 1.00 0.00 C ATOM 78 CG TYR A 7 -8.825 -7.176 -2.833 1.00 0.00 C ATOM 79 CD1 TYR A 7 -8.714 -6.019 -3.594 1.00 0.00 C ATOM 80 CD2 TYR A 7 -9.918 -8.005 -3.058 1.00 0.00 C ATOM 81 CE1 TYR A 7 -9.659 -5.698 -4.549 1.00 0.00 C ATOM 82 CE2 TYR A 7 -10.868 -7.691 -4.012 1.00 0.00 C ATOM 83 CZ TYR A 7 -10.734 -6.537 -4.753 1.00 0.00 C ATOM 84 OH TYR A 7 -11.677 -6.220 -5.704 1.00 0.00 O ATOM 0 H TYR A 7 -6.525 -5.242 -1.427 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.833 -6.549 -0.159 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.800 -7.471 -2.238 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.940 -8.564 -1.480 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.874 -5.359 -3.436 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.027 -8.909 -2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.556 -4.795 -5.133 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.711 -8.347 -4.176 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.368 -6.914 -5.723 1.00 0.00 H new ATOM 94 N ILE A 8 -5.739 -6.786 0.732 1.00 0.00 N ATOM 95 CA ILE A 8 -4.811 -7.345 1.725 1.00 0.00 C ATOM 96 C ILE A 8 -3.700 -6.362 2.053 1.00 0.00 C ATOM 97 O ILE A 8 -3.305 -5.565 1.210 1.00 0.00 O ATOM 98 CB ILE A 8 -4.137 -8.659 1.238 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.796 -8.571 -0.255 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.003 -9.878 1.535 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.038 -9.771 -0.781 1.00 0.00 C ATOM 0 H ILE A 8 -5.364 -5.996 0.207 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.419 -7.553 2.606 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.207 -8.782 1.793 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.720 -8.459 -0.823 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.203 -7.673 -0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.499 -10.777 1.180 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.168 -9.954 2.610 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.962 -9.775 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.833 -9.635 -1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.097 -9.873 -0.240 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.637 -10.671 -0.639 1.00 0.00 H new ATOM 113 N PRO A 9 -3.177 -6.418 3.286 1.00 0.00 N ATOM 114 CA PRO A 9 -2.092 -5.541 3.735 1.00 0.00 C ATOM 115 C PRO A 9 -0.831 -5.676 2.879 1.00 0.00 C ATOM 116 O PRO A 9 -0.603 -6.709 2.246 1.00 0.00 O ATOM 117 CB PRO A 9 -1.814 -6.007 5.170 1.00 0.00 C ATOM 118 CG PRO A 9 -2.420 -7.364 5.270 1.00 0.00 C ATOM 119 CD PRO A 9 -3.595 -7.357 4.339 1.00 0.00 C ATOM 0 HA PRO A 9 -2.373 -4.490 3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.743 -6.039 5.372 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.255 -5.325 5.897 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.702 -8.134 4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.732 -7.578 6.292 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.798 -8.350 3.937 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.504 -7.024 4.839 1.00 0.00 H new ATOM 127 N CYS A 10 -0.028 -4.615 2.870 1.00 0.00 N ATOM 128 CA CYS A 10 1.216 -4.570 2.104 1.00 0.00 C ATOM 129 C CYS A 10 2.093 -5.780 2.412 1.00 0.00 C ATOM 130 O CYS A 10 2.256 -6.155 3.574 1.00 0.00 O ATOM 131 CB CYS A 10 1.966 -3.283 2.450 1.00 0.00 C ATOM 132 SG CYS A 10 0.891 -1.812 2.510 1.00 0.00 S ATOM 0 H CYS A 10 -0.221 -3.761 3.394 1.00 0.00 H new ATOM 0 HA CYS A 10 0.977 -4.590 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.456 -3.405 3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.752 -3.120 1.712 1.00 0.00 H new ATOM 137 N THR A 11 2.652 -6.389 1.374 1.00 0.00 N ATOM 138 CA THR A 11 3.502 -7.551 1.553 1.00 0.00 C ATOM 139 C THR A 11 4.938 -7.247 1.124 1.00 0.00 C ATOM 140 O THR A 11 5.829 -7.117 1.965 1.00 0.00 O ATOM 141 CB THR A 11 2.959 -8.756 0.759 1.00 0.00 C ATOM 142 OG1 THR A 11 1.582 -8.976 1.094 1.00 0.00 O ATOM 143 CG2 THR A 11 3.760 -10.015 1.062 1.00 0.00 C ATOM 0 H THR A 11 2.531 -6.096 0.404 1.00 0.00 H new ATOM 0 HA THR A 11 3.501 -7.803 2.614 1.00 0.00 H new ATOM 0 HB THR A 11 3.051 -8.533 -0.304 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.240 -9.741 0.586 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.356 -10.850 0.489 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.803 -9.857 0.788 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.695 -10.240 2.126 1.00 0.00 H new ATOM 151 N VAL A 12 5.160 -7.104 -0.177 1.00 0.00 N ATOM 152 CA VAL A 12 6.490 -6.796 -0.685 1.00 0.00 C ATOM 153 C VAL A 12 6.936 -5.438 -0.171 1.00 0.00 C ATOM 154 O VAL A 12 8.027 -5.280 0.388 1.00 0.00 O ATOM 155 CB VAL A 12 6.526 -6.767 -2.230 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.956 -6.638 -2.734 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.858 -7.998 -2.818 1.00 0.00 C ATOM 0 H VAL A 12 4.441 -7.196 -0.895 1.00 0.00 H new ATOM 0 HA VAL A 12 7.158 -7.582 -0.335 1.00 0.00 H new ATOM 0 HB VAL A 12 5.966 -5.892 -2.560 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.957 -6.620 -3.824 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.393 -5.714 -2.355 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.543 -7.488 -2.385 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.899 -7.949 -3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.378 -8.893 -2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.818 -8.036 -2.495 1.00 0.00 H new ATOM 167 N THR A 13 6.065 -4.463 -0.352 1.00 0.00 N ATOM 168 CA THR A 13 6.329 -3.109 0.078 1.00 0.00 C ATOM 169 C THR A 13 6.376 -3.005 1.599 1.00 0.00 C ATOM 170 O THR A 13 6.824 -1.999 2.143 1.00 0.00 O ATOM 171 CB THR A 13 5.289 -2.133 -0.496 1.00 0.00 C ATOM 172 OG1 THR A 13 3.983 -2.428 0.013 1.00 0.00 O ATOM 173 CG2 THR A 13 5.276 -2.208 -2.016 1.00 0.00 C ATOM 0 H THR A 13 5.158 -4.590 -0.800 1.00 0.00 H new ATOM 0 HA THR A 13 7.310 -2.832 -0.308 1.00 0.00 H new ATOM 0 HB THR A 13 5.565 -1.124 -0.190 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.768 -3.368 -0.162 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.535 -1.512 -2.408 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.261 -1.945 -2.402 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.023 -3.221 -2.328 1.00 0.00 H new ATOM 181 N ALA A 14 5.950 -4.060 2.289 1.00 0.00 N ATOM 182 CA ALA A 14 5.995 -4.067 3.742 1.00 0.00 C ATOM 183 C ALA A 14 7.447 -4.050 4.182 1.00 0.00 C ATOM 184 O ALA A 14 7.806 -3.415 5.172 1.00 0.00 O ATOM 185 CB ALA A 14 5.269 -5.272 4.318 1.00 0.00 C ATOM 0 H ALA A 14 5.575 -4.910 1.868 1.00 0.00 H new ATOM 0 HA ALA A 14 5.484 -3.181 4.119 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.324 -5.244 5.406 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.225 -5.251 4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.737 -6.187 3.955 1.00 0.00 H new ATOM 191 N LEU A 15 8.287 -4.729 3.401 1.00 0.00 N ATOM 192 CA LEU A 15 9.716 -4.778 3.671 1.00 0.00 C ATOM 193 C LEU A 15 10.324 -3.400 3.431 1.00 0.00 C ATOM 194 O LEU A 15 11.347 -3.041 4.009 1.00 0.00 O ATOM 195 CB LEU A 15 10.391 -5.824 2.780 1.00 0.00 C ATOM 196 CG LEU A 15 11.886 -6.036 3.032 1.00 0.00 C ATOM 197 CD1 LEU A 15 12.123 -6.576 4.434 1.00 0.00 C ATOM 198 CD2 LEU A 15 12.471 -6.977 1.989 1.00 0.00 C ATOM 0 H LEU A 15 7.997 -5.253 2.575 1.00 0.00 H new ATOM 0 HA LEU A 15 9.876 -5.063 4.711 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.879 -6.777 2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.253 -5.533 1.739 1.00 0.00 H new ATOM 0 HG LEU A 15 12.389 -5.073 2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.192 -6.720 4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.739 -5.866 5.167 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.608 -7.530 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.535 -7.118 2.182 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.962 -7.940 2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.336 -6.549 0.996 1.00 0.00 H new ATOM 210 N LEU A 16 9.664 -2.637 2.570 1.00 0.00 N ATOM 211 CA LEU A 16 10.103 -1.286 2.233 1.00 0.00 C ATOM 212 C LEU A 16 9.592 -0.278 3.261 1.00 0.00 C ATOM 213 O LEU A 16 9.969 0.893 3.238 1.00 0.00 O ATOM 214 CB LEU A 16 9.609 -0.902 0.836 1.00 0.00 C ATOM 215 CG LEU A 16 10.067 -1.827 -0.296 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.452 -1.393 -1.617 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.585 -1.844 -0.394 1.00 0.00 C ATOM 0 H LEU A 16 8.815 -2.933 2.088 1.00 0.00 H new ATOM 0 HA LEU A 16 11.193 -1.269 2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.519 -0.880 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.946 0.111 0.615 1.00 0.00 H new ATOM 0 HG LEU A 16 9.728 -2.838 -0.072 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.787 -2.060 -2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.365 -1.434 -1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.762 -0.373 -1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.890 -2.507 -1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.948 -0.836 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.006 -2.202 0.546 1.00 0.00 H new ATOM 229 N GLY A 17 8.730 -0.745 4.155 1.00 0.00 N ATOM 230 CA GLY A 17 8.170 0.115 5.179 1.00 0.00 C ATOM 231 C GLY A 17 6.949 0.872 4.694 1.00 0.00 C ATOM 232 O GLY A 17 6.677 1.982 5.146 1.00 0.00 O ATOM 0 H GLY A 17 8.407 -1.712 4.189 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.900 -0.486 6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.928 0.826 5.507 1.00 0.00 H new ATOM 236 N CYS A 18 6.214 0.264 3.776 1.00 0.00 N ATOM 237 CA CYS A 18 5.011 0.872 3.224 1.00 0.00 C ATOM 238 C CYS A 18 3.817 0.675 4.146 1.00 0.00 C ATOM 239 O CYS A 18 3.626 -0.402 4.712 1.00 0.00 O ATOM 240 CB CYS A 18 4.702 0.280 1.854 1.00 0.00 C ATOM 241 SG CYS A 18 5.909 0.720 0.565 1.00 0.00 S ATOM 0 H CYS A 18 6.431 -0.657 3.395 1.00 0.00 H new ATOM 0 HA CYS A 18 5.196 1.942 3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.659 -0.806 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.713 0.614 1.540 1.00 0.00 H new ATOM 246 N SER A 19 3.010 1.716 4.289 1.00 0.00 N ATOM 247 CA SER A 19 1.833 1.656 5.132 1.00 0.00 C ATOM 248 C SER A 19 0.567 1.754 4.284 1.00 0.00 C ATOM 249 O SER A 19 0.553 2.419 3.247 1.00 0.00 O ATOM 250 CB SER A 19 1.870 2.779 6.173 1.00 0.00 C ATOM 251 OG SER A 19 0.805 2.657 7.100 1.00 0.00 O ATOM 0 H SER A 19 3.153 2.615 3.828 1.00 0.00 H new ATOM 0 HA SER A 19 1.825 0.699 5.654 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.822 2.754 6.704 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.810 3.745 5.671 1.00 0.00 H new ATOM 0 HG SER A 19 0.855 3.386 7.753 1.00 0.00 H new ATOM 257 N CYS A 20 -0.490 1.088 4.729 1.00 0.00 N ATOM 258 CA CYS A 20 -1.758 1.100 4.017 1.00 0.00 C ATOM 259 C CYS A 20 -2.482 2.425 4.239 1.00 0.00 C ATOM 260 O CYS A 20 -2.857 2.760 5.362 1.00 0.00 O ATOM 261 CB CYS A 20 -2.633 -0.067 4.489 1.00 0.00 C ATOM 262 SG CYS A 20 -4.293 -0.144 3.725 1.00 0.00 S ATOM 0 H CYS A 20 -0.493 0.531 5.583 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.562 0.988 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.110 -1.001 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.750 -0.000 5.571 1.00 0.00 H new ATOM 267 N SER A 21 -2.676 3.178 3.167 1.00 0.00 N ATOM 268 CA SER A 21 -3.353 4.461 3.239 1.00 0.00 C ATOM 269 C SER A 21 -4.172 4.670 1.973 1.00 0.00 C ATOM 270 O SER A 21 -3.658 4.529 0.873 1.00 0.00 O ATOM 271 CB SER A 21 -2.333 5.591 3.412 1.00 0.00 C ATOM 272 OG SER A 21 -1.558 5.397 4.585 1.00 0.00 O ATOM 0 H SER A 21 -2.370 2.918 2.229 1.00 0.00 H new ATOM 0 HA SER A 21 -4.020 4.471 4.101 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.679 5.632 2.541 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.851 6.549 3.467 1.00 0.00 H new ATOM 0 HG SER A 21 -0.912 6.129 4.675 1.00 0.00 H new ATOM 278 N ASN A 22 -5.457 4.974 2.137 1.00 0.00 N ATOM 279 CA ASN A 22 -6.357 5.170 0.994 1.00 0.00 C ATOM 280 C ASN A 22 -6.434 3.896 0.154 1.00 0.00 C ATOM 281 O ASN A 22 -6.577 3.945 -1.065 1.00 0.00 O ATOM 282 CB ASN A 22 -5.907 6.351 0.124 1.00 0.00 C ATOM 283 CG ASN A 22 -6.199 7.708 0.747 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.944 7.726 1.845 1.00 0.00 O flip ATOM 285 ND2 ASN A 22 -5.770 8.739 0.236 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.902 5.091 3.047 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.348 5.399 1.386 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.836 6.268 -0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.404 6.290 -0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.200 8.691 -0.608 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.984 9.644 0.656 1.00 0.00 H new ATOM 292 N ARG A 23 -6.335 2.757 0.842 1.00 0.00 N ATOM 293 CA ARG A 23 -6.390 1.427 0.222 1.00 0.00 C ATOM 294 C ARG A 23 -5.164 1.131 -0.649 1.00 0.00 C ATOM 295 O ARG A 23 -5.135 0.138 -1.374 1.00 0.00 O ATOM 296 CB ARG A 23 -7.680 1.257 -0.590 1.00 0.00 C ATOM 297 CG ARG A 23 -8.949 1.244 0.256 1.00 0.00 C ATOM 298 CD ARG A 23 -9.164 -0.096 0.954 1.00 0.00 C ATOM 299 NE ARG A 23 -8.102 -0.418 1.911 1.00 0.00 N ATOM 300 CZ ARG A 23 -8.027 -1.569 2.587 1.00 0.00 C ATOM 301 NH1 ARG A 23 -8.952 -2.505 2.413 1.00 0.00 N ATOM 302 NH2 ARG A 23 -7.024 -1.783 3.431 1.00 0.00 N ATOM 0 H ARG A 23 -6.213 2.729 1.854 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.385 0.702 1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.749 2.066 -1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.622 0.326 -1.154 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.894 2.036 1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.808 1.463 -0.378 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.122 -0.079 1.474 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.222 -0.885 0.204 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.375 0.279 2.071 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.722 -2.347 1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.893 -3.383 2.930 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.309 -1.068 3.565 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.969 -2.662 3.946 1.00 0.00 H new ATOM 316 N VAL A 24 -4.139 1.958 -0.546 1.00 0.00 N ATOM 317 CA VAL A 24 -2.915 1.748 -1.303 1.00 0.00 C ATOM 318 C VAL A 24 -1.705 1.940 -0.390 1.00 0.00 C ATOM 319 O VAL A 24 -1.742 2.742 0.540 1.00 0.00 O ATOM 320 CB VAL A 24 -2.837 2.687 -2.535 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.846 4.149 -2.119 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.614 2.373 -3.386 1.00 0.00 C ATOM 0 H VAL A 24 -4.129 2.782 0.055 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.916 0.726 -1.681 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.726 2.508 -3.141 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.790 4.780 -3.006 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.765 4.367 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.989 4.350 -1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.584 3.046 -4.243 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.712 2.505 -2.789 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.669 1.342 -3.736 1.00 0.00 H new ATOM 332 N CYS A 25 -0.651 1.180 -0.621 1.00 0.00 N ATOM 333 CA CYS A 25 0.533 1.275 0.214 1.00 0.00 C ATOM 334 C CYS A 25 1.377 2.485 -0.169 1.00 0.00 C ATOM 335 O CYS A 25 1.775 2.638 -1.326 1.00 0.00 O ATOM 336 CB CYS A 25 1.348 -0.013 0.112 1.00 0.00 C ATOM 337 SG CYS A 25 0.399 -1.501 0.568 1.00 0.00 S ATOM 0 H CYS A 25 -0.589 0.495 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 25 0.218 1.408 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.716 -0.123 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.222 0.065 0.759 1.00 0.00 H new ATOM 342 N TYR A 26 1.641 3.337 0.811 1.00 0.00 N ATOM 343 CA TYR A 26 2.434 4.544 0.612 1.00 0.00 C ATOM 344 C TYR A 26 3.339 4.778 1.810 1.00 0.00 C ATOM 345 O TYR A 26 2.998 4.413 2.938 1.00 0.00 O ATOM 346 CB TYR A 26 1.539 5.778 0.436 1.00 0.00 C ATOM 347 CG TYR A 26 1.211 6.141 -0.998 1.00 0.00 C ATOM 348 CD1 TYR A 26 0.544 5.259 -1.836 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.569 7.383 -1.509 1.00 0.00 C ATOM 350 CE1 TYR A 26 0.243 5.602 -3.140 1.00 0.00 C ATOM 351 CE2 TYR A 26 1.272 7.733 -2.813 1.00 0.00 C ATOM 352 CZ TYR A 26 0.608 6.838 -3.623 1.00 0.00 C ATOM 353 OH TYR A 26 0.308 7.181 -4.921 1.00 0.00 O ATOM 0 H TYR A 26 1.312 3.212 1.768 1.00 0.00 H new ATOM 0 HA TYR A 26 3.027 4.399 -0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.606 5.609 0.973 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.028 6.631 0.907 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.255 4.288 -1.463 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.088 8.087 -0.876 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.277 4.903 -3.778 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.559 8.702 -3.194 1.00 0.00 H new ATOM 0 HH TYR A 26 0.633 8.087 -5.103 1.00 0.00 H new ATOM 363 N ASN A 27 4.480 5.394 1.561 1.00 0.00 N ATOM 364 CA ASN A 27 5.441 5.700 2.627 1.00 0.00 C ATOM 365 C ASN A 27 6.381 6.804 2.161 1.00 0.00 C ATOM 366 O ASN A 27 7.593 6.636 2.061 1.00 0.00 O ATOM 367 CB ASN A 27 6.210 4.438 3.068 1.00 0.00 C ATOM 368 CG ASN A 27 7.142 3.870 2.009 1.00 0.00 C ATOM 369 OD1 ASN A 27 6.843 3.888 0.818 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.270 3.331 2.449 1.00 0.00 N ATOM 0 H ASN A 27 4.772 5.696 0.632 1.00 0.00 H new ATOM 0 HA ASN A 27 4.899 6.055 3.504 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.792 4.675 3.958 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.491 3.670 3.352 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.926 2.911 1.790 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.482 3.336 3.447 1.00 0.00 H new ATOM 377 N GLY A 28 5.784 7.937 1.818 1.00 0.00 N ATOM 378 CA GLY A 28 6.545 9.052 1.294 1.00 0.00 C ATOM 379 C GLY A 28 6.600 8.933 -0.206 1.00 0.00 C ATOM 380 O GLY A 28 6.394 9.899 -0.940 1.00 0.00 O ATOM 0 H GLY A 28 4.781 8.104 1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.081 9.995 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.552 9.052 1.711 1.00 0.00 H new ATOM 384 N ILE A 29 6.821 7.708 -0.642 1.00 0.00 N ATOM 385 CA ILE A 29 6.852 7.360 -2.043 1.00 0.00 C ATOM 386 C ILE A 29 5.735 6.355 -2.305 1.00 0.00 C ATOM 387 O ILE A 29 5.309 5.647 -1.381 1.00 0.00 O ATOM 388 CB ILE A 29 8.212 6.753 -2.460 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.553 5.541 -1.585 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.309 7.806 -2.376 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.824 4.828 -1.997 1.00 0.00 C ATOM 0 H ILE A 29 6.986 6.917 -0.020 1.00 0.00 H new ATOM 0 HA ILE A 29 6.712 8.265 -2.634 1.00 0.00 H new ATOM 0 HB ILE A 29 8.139 6.414 -3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.650 5.868 -0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.724 4.835 -1.620 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.261 7.365 -2.672 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.070 8.634 -3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.383 8.174 -1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.999 3.982 -1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.724 4.469 -3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.665 5.519 -1.935 1.00 0.00 H new ATOM 403 N PRO A 30 5.218 6.293 -3.536 1.00 0.00 N ATOM 404 CA PRO A 30 4.140 5.375 -3.885 1.00 0.00 C ATOM 405 C PRO A 30 4.646 3.942 -4.024 1.00 0.00 C ATOM 406 O PRO A 30 5.580 3.674 -4.781 1.00 0.00 O ATOM 407 CB PRO A 30 3.627 5.895 -5.238 1.00 0.00 C ATOM 408 CG PRO A 30 4.355 7.179 -5.488 1.00 0.00 C ATOM 409 CD PRO A 30 5.620 7.110 -4.683 1.00 0.00 C ATOM 0 HA PRO A 30 3.367 5.345 -3.117 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.822 5.175 -6.032 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.549 6.056 -5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.575 7.301 -6.549 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.749 8.034 -5.188 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.434 6.651 -5.244 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.962 8.099 -4.378 1.00 0.00 H new TER 417 PRO A 30