USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 4 SER OG : rot 180:sc=0.000871 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.107 1.175 -4.653 1.00 0.00 N ATOM 11 CA CYS A 2 -3.187 0.402 -5.457 1.00 0.00 C ATOM 12 C CYS A 2 -2.408 -0.555 -4.568 1.00 0.00 C ATOM 13 O CYS A 2 -2.707 -1.746 -4.509 1.00 0.00 O ATOM 14 CB CYS A 2 -2.246 1.342 -6.228 1.00 0.00 C ATOM 15 SG CYS A 2 -1.274 2.517 -5.209 1.00 0.00 S ATOM 0 HA CYS A 2 -3.743 -0.187 -6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.552 0.734 -6.808 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.840 1.914 -6.941 1.00 0.00 H new ATOM 20 N CYS A 3 -1.435 -0.018 -3.852 1.00 0.00 N ATOM 21 CA CYS A 3 -0.625 -0.807 -2.936 1.00 0.00 C ATOM 22 C CYS A 3 -1.367 -1.054 -1.632 1.00 0.00 C ATOM 23 O CYS A 3 -0.845 -0.822 -0.545 1.00 0.00 O ATOM 24 CB CYS A 3 0.711 -0.122 -2.659 1.00 0.00 C ATOM 25 SG CYS A 3 1.925 -0.260 -4.009 1.00 0.00 S ATOM 0 H CYS A 3 -1.184 0.970 -3.887 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.428 -1.768 -3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.529 0.934 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.143 -0.549 -1.754 1.00 0.00 H new ATOM 30 N SER A 4 -2.583 -1.540 -1.767 1.00 0.00 N ATOM 31 CA SER A 4 -3.430 -1.852 -0.627 1.00 0.00 C ATOM 32 C SER A 4 -2.862 -3.054 0.119 1.00 0.00 C ATOM 33 O SER A 4 -3.102 -3.246 1.309 1.00 0.00 O ATOM 34 CB SER A 4 -4.846 -2.162 -1.108 1.00 0.00 C ATOM 35 OG SER A 4 -5.252 -1.257 -2.125 1.00 0.00 O ATOM 0 H SER A 4 -3.016 -1.731 -2.670 1.00 0.00 H new ATOM 0 HA SER A 4 -3.461 -0.995 0.046 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.889 -3.183 -1.488 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.539 -2.105 -0.269 1.00 0.00 H new ATOM 0 HG SER A 4 -6.161 -1.479 -2.416 1.00 0.00 H new ATOM 41 N THR A 5 -2.119 -3.864 -0.614 1.00 0.00 N ATOM 42 CA THR A 5 -1.512 -5.059 -0.078 1.00 0.00 C ATOM 43 C THR A 5 -0.010 -4.861 0.148 1.00 0.00 C ATOM 44 O THR A 5 0.703 -4.386 -0.739 1.00 0.00 O ATOM 45 CB THR A 5 -1.749 -6.230 -1.049 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.157 -6.385 -1.269 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.168 -7.534 -0.517 1.00 0.00 C ATOM 0 H THR A 5 -1.922 -3.706 -1.602 1.00 0.00 H new ATOM 0 HA THR A 5 -1.970 -5.281 0.886 1.00 0.00 H new ATOM 0 HB THR A 5 -1.242 -5.999 -1.986 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.311 -7.129 -1.888 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.357 -8.335 -1.232 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.093 -7.422 -0.373 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.638 -7.780 0.435 1.00 0.00 H new ATOM 55 N PRO A 6 0.486 -5.219 1.344 1.00 0.00 N ATOM 56 CA PRO A 6 1.904 -5.091 1.690 1.00 0.00 C ATOM 57 C PRO A 6 2.768 -6.097 0.921 1.00 0.00 C ATOM 58 O PRO A 6 2.244 -7.037 0.324 1.00 0.00 O ATOM 59 CB PRO A 6 1.931 -5.394 3.191 1.00 0.00 C ATOM 60 CG PRO A 6 0.741 -6.254 3.426 1.00 0.00 C ATOM 61 CD PRO A 6 -0.304 -5.785 2.455 1.00 0.00 C ATOM 0 HA PRO A 6 2.307 -4.110 1.438 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.851 -5.905 3.475 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.880 -4.479 3.780 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.981 -7.305 3.264 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.389 -6.162 4.453 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.937 -6.606 2.119 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.960 -5.038 2.902 1.00 0.00 H new ATOM 69 N PRO A 7 4.100 -5.916 0.907 1.00 0.00 N ATOM 70 CA PRO A 7 4.798 -4.836 1.583 1.00 0.00 C ATOM 71 C PRO A 7 5.194 -3.697 0.646 1.00 0.00 C ATOM 72 O PRO A 7 6.373 -3.493 0.359 1.00 0.00 O ATOM 73 CB PRO A 7 6.039 -5.562 2.106 1.00 0.00 C ATOM 74 CG PRO A 7 6.289 -6.678 1.126 1.00 0.00 C ATOM 75 CD PRO A 7 5.068 -6.781 0.232 1.00 0.00 C ATOM 0 HA PRO A 7 4.189 -4.349 2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.894 -4.889 2.162 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.873 -5.951 3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.182 -6.476 0.534 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.461 -7.618 1.651 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.278 -6.439 -0.781 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.709 -7.807 0.154 1.00 0.00 H new ATOM 83 N CYS A 8 4.211 -2.952 0.182 1.00 0.00 N ATOM 84 CA CYS A 8 4.473 -1.831 -0.706 1.00 0.00 C ATOM 85 C CYS A 8 4.725 -0.578 0.103 1.00 0.00 C ATOM 86 O CYS A 8 4.377 -0.493 1.282 1.00 0.00 O ATOM 87 CB CYS A 8 3.318 -1.591 -1.668 1.00 0.00 C ATOM 88 SG CYS A 8 3.690 -0.420 -3.020 1.00 0.00 S ATOM 0 H CYS A 8 3.226 -3.099 0.402 1.00 0.00 H new ATOM 0 HA CYS A 8 5.357 -2.077 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.019 -2.545 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.464 -1.216 -1.104 1.00 0.00 H new ATOM 93 N ALA A 9 5.325 0.388 -0.552 1.00 0.00 N ATOM 94 CA ALA A 9 5.639 1.663 0.068 1.00 0.00 C ATOM 95 C ALA A 9 4.385 2.507 0.194 1.00 0.00 C ATOM 96 O ALA A 9 4.191 3.222 1.174 1.00 0.00 O ATOM 97 CB ALA A 9 6.699 2.398 -0.740 1.00 0.00 C ATOM 0 H ALA A 9 5.611 0.317 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 9 6.035 1.479 1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.924 3.352 -0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.605 1.793 -0.787 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.329 2.576 -1.750 1.00 0.00 H new ATOM 103 N VAL A 10 3.526 2.407 -0.807 1.00 0.00 N ATOM 104 CA VAL A 10 2.279 3.160 -0.812 1.00 0.00 C ATOM 105 C VAL A 10 1.168 2.342 -0.170 1.00 0.00 C ATOM 106 O VAL A 10 0.093 2.172 -0.748 1.00 0.00 O ATOM 107 CB VAL A 10 1.839 3.558 -2.234 1.00 0.00 C ATOM 108 CG1 VAL A 10 0.995 4.823 -2.202 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.039 3.730 -3.158 1.00 0.00 C ATOM 0 H VAL A 10 3.667 1.814 -1.625 1.00 0.00 H new ATOM 0 HA VAL A 10 2.462 4.071 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 10 1.228 2.748 -2.633 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.695 5.086 -3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.107 4.652 -1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.578 5.638 -1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.695 4.011 -4.153 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.691 4.511 -2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.591 2.792 -3.216 1.00 0.00 H new ATOM 119 N LEU A 11 1.437 1.828 1.023 1.00 0.00 N ATOM 120 CA LEU A 11 0.471 1.016 1.751 1.00 0.00 C ATOM 121 C LEU A 11 -0.818 1.794 2.017 1.00 0.00 C ATOM 122 O LEU A 11 -1.879 1.211 2.225 1.00 0.00 O ATOM 123 CB LEU A 11 1.087 0.495 3.059 1.00 0.00 C ATOM 124 CG LEU A 11 1.831 1.529 3.915 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.865 2.325 4.782 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.881 0.846 4.778 1.00 0.00 C ATOM 0 H LEU A 11 2.323 1.961 1.510 1.00 0.00 H new ATOM 0 HA LEU A 11 0.210 0.158 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.291 0.059 3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.780 -0.310 2.815 1.00 0.00 H new ATOM 0 HG LEU A 11 2.330 2.226 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.422 3.049 5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.152 2.850 4.145 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.328 1.647 5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.400 1.593 5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.398 0.123 5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.599 0.332 4.139 1.00 0.00 H new ATOM 138 N TYR A 12 -0.719 3.116 1.982 1.00 0.00 N ATOM 139 CA TYR A 12 -1.876 3.969 2.199 1.00 0.00 C ATOM 140 C TYR A 12 -2.276 4.622 0.886 1.00 0.00 C ATOM 141 O TYR A 12 -2.455 5.835 0.788 1.00 0.00 O ATOM 142 CB TYR A 12 -1.581 5.021 3.276 1.00 0.00 C ATOM 143 CG TYR A 12 -2.812 5.746 3.781 1.00 0.00 C ATOM 144 CD1 TYR A 12 -3.962 5.045 4.124 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.821 7.128 3.914 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.087 5.702 4.585 1.00 0.00 C ATOM 147 CE2 TYR A 12 -3.942 7.791 4.375 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.072 7.075 4.708 1.00 0.00 C ATOM 149 OH TYR A 12 -6.191 7.733 5.167 1.00 0.00 O ATOM 0 H TYR A 12 0.150 3.619 1.805 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.708 3.362 2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.086 4.536 4.118 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.881 5.752 2.873 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.977 3.969 4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.938 7.693 3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.973 5.143 4.847 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.933 8.866 4.474 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.015 8.697 5.196 1.00 0.00 H new ATOM 159 N CYS A 13 -2.402 3.788 -0.126 1.00 0.00 N ATOM 160 CA CYS A 13 -2.770 4.236 -1.456 1.00 0.00 C ATOM 161 C CYS A 13 -4.258 4.570 -1.510 1.00 0.00 C ATOM 162 O CYS A 13 -5.099 3.683 -1.673 1.00 0.00 O ATOM 163 CB CYS A 13 -2.427 3.152 -2.479 1.00 0.00 C ATOM 164 SG CYS A 13 -2.639 3.653 -4.220 1.00 0.00 S ATOM 0 H CYS A 13 -2.253 2.782 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.208 5.139 -1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.393 2.843 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.052 2.280 -2.287 1.00 0.00 H new