USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 9 ASN : amide:sc= -0.265! C(o=-0.26!,f=-7.5!) USER MOD Single : A 13 THR OG1 : rot 88:sc= -0.589! USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 -1.239 -2.444 -3.055 1.00 0.00 N ATOM 42 CA CYS A 4 -0.751 -1.661 -1.884 1.00 0.00 C ATOM 43 C CYS A 4 -0.485 -0.210 -2.297 1.00 0.00 C ATOM 44 O CYS A 4 0.519 0.374 -1.938 1.00 0.00 O ATOM 45 CB CYS A 4 0.547 -2.350 -1.464 1.00 0.00 C ATOM 46 SG CYS A 4 1.768 -2.202 -2.793 1.00 0.00 S ATOM 0 HA CYS A 4 -1.476 -1.631 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.932 -1.897 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.359 -3.401 -1.244 1.00 0.00 H new ATOM 51 N GLU A 5 -1.377 0.372 -3.051 1.00 0.00 N ATOM 52 CA GLU A 5 -1.178 1.785 -3.491 1.00 0.00 C ATOM 53 C GLU A 5 -2.000 2.732 -2.621 1.00 0.00 C ATOM 54 O GLU A 5 -2.255 3.864 -2.979 1.00 0.00 O ATOM 55 CB GLU A 5 -1.675 1.818 -4.932 1.00 0.00 C ATOM 56 CG GLU A 5 -1.090 0.629 -5.698 1.00 0.00 C ATOM 57 CD GLU A 5 -1.100 0.932 -7.197 1.00 0.00 C ATOM 58 OE1 GLU A 5 -1.946 1.703 -7.620 1.00 0.00 O ATOM 59 OE2 GLU A 5 -0.262 0.388 -7.897 1.00 0.00 O ATOM 0 H GLU A 5 -2.235 -0.069 -3.382 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.138 2.102 -3.407 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.764 1.779 -4.954 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.380 2.753 -5.409 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.072 0.433 -5.363 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.672 -0.270 -5.494 1.00 0.00 H new ATOM 66 N LEU A 6 -2.415 2.273 -1.482 1.00 0.00 N ATOM 67 CA LEU A 6 -3.226 3.134 -0.572 1.00 0.00 C ATOM 68 C LEU A 6 -3.186 2.581 0.854 1.00 0.00 C ATOM 69 O LEU A 6 -4.193 2.183 1.405 1.00 0.00 O ATOM 70 CB LEU A 6 -4.652 3.082 -1.128 1.00 0.00 C ATOM 71 CG LEU A 6 -4.985 1.656 -1.577 1.00 0.00 C ATOM 72 CD1 LEU A 6 -6.452 1.352 -1.266 1.00 0.00 C ATOM 73 CD2 LEU A 6 -4.749 1.527 -3.083 1.00 0.00 C ATOM 0 H LEU A 6 -2.229 1.332 -1.134 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.846 4.155 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.361 3.408 -0.366 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.749 3.769 -1.968 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.346 0.951 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.689 0.337 -1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.623 1.444 -0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.090 2.058 -1.797 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.986 0.512 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.388 2.233 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.705 1.744 -3.307 1.00 0.00 H new ATOM 85 N CYS A 7 -2.029 2.555 1.456 1.00 0.00 N ATOM 86 CA CYS A 7 -1.920 2.029 2.848 1.00 0.00 C ATOM 87 C CYS A 7 -0.645 2.557 3.512 1.00 0.00 C ATOM 88 O CYS A 7 0.127 3.270 2.905 1.00 0.00 O ATOM 89 CB CYS A 7 -1.862 0.505 2.704 1.00 0.00 C ATOM 90 SG CYS A 7 -0.729 0.053 1.364 1.00 0.00 S ATOM 0 H CYS A 7 -1.153 2.876 1.044 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.758 2.342 3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.530 0.055 3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.858 0.113 2.498 1.00 0.00 H new ATOM 95 N VAL A 8 -0.426 2.213 4.754 1.00 0.00 N ATOM 96 CA VAL A 8 0.793 2.688 5.467 1.00 0.00 C ATOM 97 C VAL A 8 2.008 2.602 4.546 1.00 0.00 C ATOM 98 O VAL A 8 2.669 1.587 4.458 1.00 0.00 O ATOM 99 CB VAL A 8 0.952 1.747 6.661 1.00 0.00 C ATOM 100 CG1 VAL A 8 2.243 2.088 7.410 1.00 0.00 C ATOM 101 CG2 VAL A 8 -0.243 1.914 7.602 1.00 0.00 C ATOM 0 H VAL A 8 -1.044 1.620 5.307 1.00 0.00 H new ATOM 0 HA VAL A 8 0.707 3.728 5.782 1.00 0.00 H new ATOM 0 HB VAL A 8 0.997 0.716 6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.357 1.418 8.262 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.094 1.971 6.739 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.198 3.118 7.763 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.131 1.244 8.454 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.287 2.945 7.954 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.163 1.673 7.069 1.00 0.00 H new ATOM 111 N ASN A 9 2.293 3.665 3.855 1.00 0.00 N ATOM 112 CA ASN A 9 3.460 3.676 2.920 1.00 0.00 C ATOM 113 C ASN A 9 3.132 2.839 1.675 1.00 0.00 C ATOM 114 O ASN A 9 2.263 1.990 1.697 1.00 0.00 O ATOM 115 CB ASN A 9 4.638 3.090 3.732 1.00 0.00 C ATOM 116 CG ASN A 9 5.179 1.806 3.086 1.00 0.00 C ATOM 117 OD1 ASN A 9 6.055 1.858 2.247 1.00 0.00 O ATOM 118 ND2 ASN A 9 4.687 0.651 3.445 1.00 0.00 N ATOM 0 H ASN A 9 1.766 4.537 3.894 1.00 0.00 H new ATOM 0 HA ASN A 9 3.708 4.673 2.556 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.437 3.828 3.802 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.310 2.877 4.750 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.039 -0.207 3.021 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.951 0.607 4.150 1.00 0.00 H new ATOM 125 N VAL A 10 3.817 3.077 0.589 1.00 0.00 N ATOM 126 CA VAL A 10 3.537 2.298 -0.651 1.00 0.00 C ATOM 127 C VAL A 10 4.714 1.376 -0.982 1.00 0.00 C ATOM 128 O VAL A 10 5.487 1.638 -1.882 1.00 0.00 O ATOM 129 CB VAL A 10 3.359 3.350 -1.747 1.00 0.00 C ATOM 130 CG1 VAL A 10 4.641 4.173 -1.878 1.00 0.00 C ATOM 131 CG2 VAL A 10 3.062 2.655 -3.077 1.00 0.00 C ATOM 0 H VAL A 10 4.556 3.775 0.507 1.00 0.00 H new ATOM 0 HA VAL A 10 2.658 1.662 -0.545 1.00 0.00 H new ATOM 0 HB VAL A 10 2.530 4.008 -1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.514 4.923 -2.659 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.854 4.668 -0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.471 3.515 -2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.935 3.404 -3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.891 1.997 -3.337 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.148 2.068 -2.985 1.00 0.00 H new ATOM 141 N ALA A 11 4.851 0.295 -0.265 1.00 0.00 N ATOM 142 CA ALA A 11 5.973 -0.649 -0.543 1.00 0.00 C ATOM 143 C ALA A 11 5.462 -2.090 -0.501 1.00 0.00 C ATOM 144 O ALA A 11 6.214 -3.024 -0.307 1.00 0.00 O ATOM 145 CB ALA A 11 6.991 -0.403 0.569 1.00 0.00 C ATOM 0 H ALA A 11 4.235 0.023 0.502 1.00 0.00 H new ATOM 0 HA ALA A 11 6.412 -0.494 -1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.847 -1.063 0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.324 0.634 0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.530 -0.604 1.536 1.00 0.00 H new ATOM 151 N CYS A 12 4.184 -2.267 -0.686 1.00 0.00 N ATOM 152 CA CYS A 12 3.596 -3.639 -0.664 1.00 0.00 C ATOM 153 C CYS A 12 4.243 -4.490 0.434 1.00 0.00 C ATOM 154 O CYS A 12 4.305 -5.700 0.339 1.00 0.00 O ATOM 155 CB CYS A 12 3.898 -4.220 -2.044 1.00 0.00 C ATOM 156 SG CYS A 12 2.420 -4.093 -3.084 1.00 0.00 S ATOM 0 H CYS A 12 3.515 -1.515 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 12 2.527 -3.621 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.727 -3.683 -2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.204 -5.262 -1.953 1.00 0.00 H new ATOM 161 N THR A 13 4.720 -3.868 1.477 1.00 0.00 N ATOM 162 CA THR A 13 5.355 -4.645 2.582 1.00 0.00 C ATOM 163 C THR A 13 5.364 -3.816 3.867 1.00 0.00 C ATOM 164 O THR A 13 6.208 -3.985 4.725 1.00 0.00 O ATOM 165 CB THR A 13 6.783 -4.923 2.107 1.00 0.00 C ATOM 166 OG1 THR A 13 6.792 -5.052 0.691 1.00 0.00 O ATOM 167 CG2 THR A 13 7.291 -6.218 2.741 1.00 0.00 C ATOM 0 H THR A 13 4.698 -2.857 1.613 1.00 0.00 H new ATOM 0 HA THR A 13 4.817 -5.567 2.802 1.00 0.00 H new ATOM 0 HB THR A 13 7.431 -4.098 2.402 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.914 -4.169 0.283 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.308 -6.415 2.402 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.283 -6.119 3.826 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.644 -7.045 2.447 1.00 0.00 H new ATOM 175 N GLY A 14 4.422 -2.928 4.005 1.00 0.00 N ATOM 176 CA GLY A 14 4.355 -2.086 5.229 1.00 0.00 C ATOM 177 C GLY A 14 2.956 -1.481 5.330 1.00 0.00 C ATOM 178 O GLY A 14 2.771 -0.393 5.841 1.00 0.00 O ATOM 0 H GLY A 14 3.690 -2.748 3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.572 -2.686 6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.106 -1.297 5.187 1.00 0.00 H new ATOM 182 N CYS A 15 1.969 -2.179 4.841 1.00 0.00 N ATOM 183 CA CYS A 15 0.578 -1.648 4.901 1.00 0.00 C ATOM 184 C CYS A 15 -0.210 -2.354 6.004 1.00 0.00 C ATOM 185 O CYS A 15 -0.786 -3.405 5.801 1.00 0.00 O ATOM 186 CB CYS A 15 -0.022 -1.950 3.531 1.00 0.00 C ATOM 187 SG CYS A 15 0.787 -0.917 2.284 1.00 0.00 S ATOM 0 H CYS A 15 2.065 -3.095 4.402 1.00 0.00 H new ATOM 0 HA CYS A 15 0.552 -0.582 5.128 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.110 -3.004 3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.095 -1.757 3.540 1.00 0.00 H new ATOM 192 N LEU A 16 -0.235 -1.779 7.171 1.00 0.00 N ATOM 193 CA LEU A 16 -0.982 -2.402 8.302 1.00 0.00 C ATOM 194 C LEU A 16 -2.479 -2.449 7.987 1.00 0.00 C ATOM 195 O LEU A 16 -2.816 -2.621 6.826 1.00 0.00 O ATOM 196 CB LEU A 16 -0.714 -1.490 9.500 1.00 0.00 C ATOM 197 CG LEU A 16 -0.224 -2.330 10.681 1.00 0.00 C ATOM 198 CD1 LEU A 16 0.997 -1.656 11.313 1.00 0.00 C ATOM 199 CD2 LEU A 16 -1.338 -2.446 11.723 1.00 0.00 C ATOM 200 OXT LEU A 16 -3.263 -2.314 8.912 1.00 0.00 O ATOM 0 H LEU A 16 0.231 -0.900 7.394 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.667 -3.428 8.491 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.032 -0.739 9.239 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.623 -0.954 9.773 1.00 0.00 H new ATOM 0 HG LEU A 16 0.050 -3.325 10.330 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.347 -2.253 12.155 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.791 -1.573 10.571 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.723 -0.661 11.664 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.988 -3.045 12.564 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.612 -1.451 12.075 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.208 -2.925 11.274 1.00 0.00 H new