USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 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 177 HIS : no HD1:sc= -0.0364 X(o=-0.036,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.665 K(o=-0.66,f=-5.3!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.671 -0.251 -0.449 1.00 0.00 N ATOM 50 CA VAL A 176 11.641 -1.274 -0.505 1.00 0.00 C ATOM 51 C VAL A 176 10.663 -1.071 0.655 1.00 0.00 C ATOM 52 O VAL A 176 9.451 -1.030 0.449 1.00 0.00 O ATOM 53 CB VAL A 176 12.282 -2.663 -0.511 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.348 -3.701 0.116 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.687 -3.074 -1.928 1.00 0.00 C ATOM 0 HA VAL A 176 11.070 -1.191 -1.430 1.00 0.00 H new ATOM 0 HB VAL A 176 13.187 -2.617 0.095 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.828 -4.680 0.099 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.132 -3.420 1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.418 -3.743 -0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.140 -4.065 -1.904 1.00 0.00 H new ATOM 0 HG22 VAL A 176 11.804 -3.094 -2.567 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.405 -2.356 -2.324 1.00 0.00 H new ATOM 65 N HIS A 177 11.227 -0.949 1.848 1.00 0.00 N ATOM 66 CA HIS A 177 10.422 -0.752 3.040 1.00 0.00 C ATOM 67 C HIS A 177 9.381 0.339 2.782 1.00 0.00 C ATOM 68 O HIS A 177 8.237 0.228 3.220 1.00 0.00 O ATOM 69 CB HIS A 177 11.307 -0.453 4.252 1.00 0.00 C ATOM 70 CG HIS A 177 10.564 -0.435 5.566 1.00 0.00 C ATOM 71 ND1 HIS A 177 11.106 0.089 6.727 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.316 -0.882 5.890 1.00 0.00 C ATOM 73 CE1 HIS A 177 10.217 -0.043 7.700 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.109 -0.644 7.180 1.00 0.00 N ATOM 0 H HIS A 177 12.233 -0.983 2.014 1.00 0.00 H new ATOM 0 HA HIS A 177 9.884 -1.671 3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.098 -1.201 4.304 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.790 0.513 4.106 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.616 -1.349 5.213 1.00 0.00 H new ATOM 0 HE1 HIS A 177 10.347 0.270 8.725 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.260 -0.873 7.697 1.00 0.00 H new ATOM 83 N ASP A 178 9.814 1.369 2.069 1.00 0.00 N ATOM 84 CA ASP A 178 8.935 2.478 1.746 1.00 0.00 C ATOM 85 C ASP A 178 7.978 2.058 0.629 1.00 0.00 C ATOM 86 O ASP A 178 6.827 2.492 0.597 1.00 0.00 O ATOM 87 CB ASP A 178 9.732 3.688 1.255 1.00 0.00 C ATOM 88 CG ASP A 178 9.104 5.048 1.569 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.805 5.273 2.761 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.938 5.830 0.608 1.00 0.00 O ATOM 0 H ASP A 178 10.763 1.458 1.706 1.00 0.00 H new ATOM 0 HA ASP A 178 8.389 2.748 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.727 3.653 1.699 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.861 3.605 0.176 1.00 0.00 H new ATOM 95 N CYS A 179 8.490 1.219 -0.260 1.00 0.00 N ATOM 96 CA CYS A 179 7.695 0.735 -1.376 1.00 0.00 C ATOM 97 C CYS A 179 6.533 -0.088 -0.817 1.00 0.00 C ATOM 98 O CYS A 179 5.400 0.033 -1.282 1.00 0.00 O ATOM 99 CB CYS A 179 8.540 -0.069 -2.366 1.00 0.00 C ATOM 100 SG CYS A 179 8.205 0.492 -4.075 1.00 0.00 S ATOM 0 H CYS A 179 9.445 0.862 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 179 7.301 1.581 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.598 0.052 -2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.313 -1.131 -2.272 1.00 0.00 H new ATOM 0 HG CYS A 179 8.929 -0.196 -4.907 1.00 0.00 H new ATOM 106 N VAL A 180 6.853 -0.908 0.174 1.00 0.00 N ATOM 107 CA VAL A 180 5.849 -1.751 0.802 1.00 0.00 C ATOM 108 C VAL A 180 4.623 -0.905 1.147 1.00 0.00 C ATOM 109 O VAL A 180 3.594 -0.995 0.477 1.00 0.00 O ATOM 110 CB VAL A 180 6.448 -2.460 2.018 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.422 -2.571 3.148 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.995 -3.837 1.636 1.00 0.00 C ATOM 0 H VAL A 180 7.793 -1.007 0.557 1.00 0.00 H new ATOM 0 HA VAL A 180 5.522 -2.532 0.116 1.00 0.00 H new ATOM 0 HB VAL A 180 7.281 -1.858 2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.873 -3.079 4.000 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.102 -1.573 3.448 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.559 -3.140 2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.415 -4.319 2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.188 -4.451 1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.772 -3.723 0.880 1.00 0.00 H new ATOM 122 N ASN A 181 4.771 -0.102 2.190 1.00 0.00 N ATOM 123 CA ASN A 181 3.688 0.759 2.632 1.00 0.00 C ATOM 124 C ASN A 181 3.130 1.527 1.432 1.00 0.00 C ATOM 125 O ASN A 181 1.915 1.615 1.256 1.00 0.00 O ATOM 126 CB ASN A 181 4.179 1.781 3.659 1.00 0.00 C ATOM 127 CG ASN A 181 3.096 2.081 4.696 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.915 1.871 4.477 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.563 2.584 5.836 1.00 0.00 N ATOM 0 H ASN A 181 5.626 -0.030 2.742 1.00 0.00 H new ATOM 0 HA ASN A 181 2.923 0.130 3.087 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.070 1.400 4.158 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.467 2.702 3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.919 2.818 6.592 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.565 2.735 5.954 1.00 0.00 H new ATOM 136 N ILE A 182 4.043 2.062 0.635 1.00 0.00 N ATOM 137 CA ILE A 182 3.658 2.818 -0.544 1.00 0.00 C ATOM 138 C ILE A 182 2.689 1.985 -1.386 1.00 0.00 C ATOM 139 O ILE A 182 1.826 2.533 -2.070 1.00 0.00 O ATOM 140 CB ILE A 182 4.897 3.282 -1.312 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.588 4.441 -0.589 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.546 3.637 -2.758 1.00 0.00 C ATOM 143 CD1 ILE A 182 4.956 5.781 -0.973 1.00 0.00 C ATOM 0 H ILE A 182 5.049 1.987 0.783 1.00 0.00 H new ATOM 0 HA ILE A 182 3.130 3.727 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 182 5.606 2.455 -1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.516 4.297 0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.649 4.450 -0.839 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.445 3.964 -3.281 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.134 2.761 -3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.809 4.440 -2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.465 6.588 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.051 5.933 -2.048 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.901 5.778 -0.699 1.00 0.00 H new ATOM 155 N THR A 183 2.865 0.675 -1.307 1.00 0.00 N ATOM 156 CA THR A 183 2.017 -0.240 -2.054 1.00 0.00 C ATOM 157 C THR A 183 0.725 -0.518 -1.282 1.00 0.00 C ATOM 158 O THR A 183 -0.346 -0.621 -1.876 1.00 0.00 O ATOM 159 CB THR A 183 2.830 -1.501 -2.352 1.00 0.00 C ATOM 160 OG1 THR A 183 2.476 -1.832 -3.692 1.00 0.00 O ATOM 161 CG2 THR A 183 2.362 -2.707 -1.534 1.00 0.00 C ATOM 0 H THR A 183 3.582 0.225 -0.738 1.00 0.00 H new ATOM 0 HA THR A 183 1.705 0.195 -3.004 1.00 0.00 H new ATOM 0 HB THR A 183 3.884 -1.311 -2.147 1.00 0.00 H new ATOM 0 HG1 THR A 183 2.960 -2.638 -3.968 1.00 0.00 H new ATOM 0 HG21 THR A 183 2.972 -3.575 -1.784 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.462 -2.487 -0.471 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.318 -2.919 -1.764 1.00 0.00 H new ATOM 169 N ILE A 184 0.870 -0.633 0.030 1.00 0.00 N ATOM 170 CA ILE A 184 -0.273 -0.898 0.888 1.00 0.00 C ATOM 171 C ILE A 184 -1.114 0.373 1.018 1.00 0.00 C ATOM 172 O ILE A 184 -2.265 0.319 1.445 1.00 0.00 O ATOM 173 CB ILE A 184 0.187 -1.472 2.230 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.774 -2.555 2.723 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.376 -0.360 3.265 1.00 0.00 C ATOM 176 CD1 ILE A 184 -1.866 -1.957 3.612 1.00 0.00 C ATOM 0 H ILE A 184 1.761 -0.548 0.520 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.914 -1.660 0.444 1.00 0.00 H new ATOM 0 HB ILE A 184 1.158 -1.946 2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.230 -3.057 1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.220 -3.311 3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.703 -0.794 4.210 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.128 0.344 2.909 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.569 0.163 3.414 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -2.535 -2.749 3.949 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -1.409 -1.476 4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -2.433 -1.219 3.045 1.00 0.00 H new ATOM 188 N LYS A 185 -0.504 1.488 0.642 1.00 0.00 N ATOM 189 CA LYS A 185 -1.182 2.771 0.711 1.00 0.00 C ATOM 190 C LYS A 185 -2.651 2.589 0.326 1.00 0.00 C ATOM 191 O LYS A 185 -3.542 2.804 1.146 1.00 0.00 O ATOM 192 CB LYS A 185 -0.448 3.811 -0.138 1.00 0.00 C ATOM 193 CG LYS A 185 -0.818 5.232 0.294 1.00 0.00 C ATOM 194 CD LYS A 185 0.425 6.121 0.375 1.00 0.00 C ATOM 195 CE LYS A 185 0.286 7.156 1.493 1.00 0.00 C ATOM 196 NZ LYS A 185 1.591 7.381 2.156 1.00 0.00 N ATOM 0 H LYS A 185 0.452 1.529 0.289 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.165 3.156 1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.628 3.667 -0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.699 3.670 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.529 5.658 -0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.313 5.204 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 185 1.306 5.505 0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.577 6.628 -0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.087 8.095 1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.446 6.814 2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 1.479 8.086 2.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.932 6.487 2.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 2.280 7.728 1.458 1.00 0.00 H new