USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 88 hydrogens (9 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 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.12 K(o=-0.12,f=-3!) USER MOD Single : A 1 ASN N :NH3+ 132:sc= 0.0406 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.048) USER MOD Single : A 11 HIS : no HE2:sc= 0.72 K(o=0.72,f=-3.7!) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -7.376 6.360 0.301 1.00 0.00 N ATOM 2 CA ASN A 1 -6.931 7.677 0.816 1.00 0.00 C ATOM 3 C ASN A 1 -5.721 7.472 1.712 1.00 0.00 C ATOM 4 O ASN A 1 -5.683 6.509 2.470 1.00 0.00 O ATOM 5 CB ASN A 1 -8.086 8.316 1.600 1.00 0.00 C ATOM 6 CG ASN A 1 -7.849 9.785 1.912 1.00 0.00 C ATOM 7 OD1 ASN A 1 -6.822 10.156 2.467 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.806 10.631 1.560 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.404 6.268 0.426 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.142 6.285 -0.709 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.895 5.602 0.825 1.00 0.00 H new ATOM 0 HA ASN A 1 -6.652 8.338 -0.004 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.007 8.216 1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.231 7.771 2.533 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.701 11.628 1.750 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.648 10.286 1.099 1.00 0.00 H new ATOM 17 N GLY A 2 -4.734 8.356 1.608 1.00 0.00 N ATOM 18 CA GLY A 2 -3.536 8.218 2.413 1.00 0.00 C ATOM 19 C GLY A 2 -2.739 6.998 2.005 1.00 0.00 C ATOM 20 O GLY A 2 -2.334 6.876 0.846 1.00 0.00 O ATOM 0 H GLY A 2 -4.743 9.162 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.919 9.110 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.809 8.142 3.466 1.00 0.00 H new ATOM 24 N VAL A 3 -2.541 6.083 2.941 1.00 0.00 N ATOM 25 CA VAL A 3 -1.816 4.856 2.660 1.00 0.00 C ATOM 26 C VAL A 3 -2.735 3.873 1.937 1.00 0.00 C ATOM 27 O VAL A 3 -3.897 3.701 2.308 1.00 0.00 O ATOM 28 CB VAL A 3 -1.248 4.217 3.953 1.00 0.00 C ATOM 29 CG1 VAL A 3 -2.356 3.907 4.950 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.444 2.965 3.631 1.00 0.00 C ATOM 0 H VAL A 3 -2.873 6.168 3.902 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.968 5.100 2.020 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.579 4.943 4.415 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.925 3.460 5.846 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.873 4.828 5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.064 3.210 4.502 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.056 2.535 4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.086 2.238 3.134 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.386 3.225 2.974 1.00 0.00 H new ATOM 40 N CYS A 4 -2.228 3.258 0.884 1.00 0.00 N ATOM 41 CA CYS A 4 -3.017 2.325 0.105 1.00 0.00 C ATOM 42 C CYS A 4 -2.333 0.960 0.048 1.00 0.00 C ATOM 43 O CYS A 4 -1.226 0.826 -0.471 1.00 0.00 O ATOM 44 CB CYS A 4 -3.228 2.890 -1.304 1.00 0.00 C ATOM 45 SG CYS A 4 -4.062 4.520 -1.329 1.00 0.00 S ATOM 0 H CYS A 4 -1.273 3.389 0.550 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.988 2.190 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.261 2.980 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.818 2.181 -1.885 1.00 0.00 H new ATOM 50 N CYS A 5 -2.986 -0.051 0.597 1.00 0.00 N ATOM 51 CA CYS A 5 -2.427 -1.393 0.607 1.00 0.00 C ATOM 52 C CYS A 5 -2.838 -2.149 -0.650 1.00 0.00 C ATOM 53 O CYS A 5 -4.026 -2.310 -0.928 1.00 0.00 O ATOM 54 CB CYS A 5 -2.879 -2.147 1.859 1.00 0.00 C ATOM 55 SG CYS A 5 -2.470 -1.293 3.421 1.00 0.00 S ATOM 0 H CYS A 5 -3.901 0.031 1.040 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.340 -1.317 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.957 -2.300 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.417 -3.134 1.864 1.00 0.00 H new ATOM 60 N GLY A 6 -1.849 -2.598 -1.411 1.00 0.00 N ATOM 61 CA GLY A 6 -2.119 -3.323 -2.635 1.00 0.00 C ATOM 62 C GLY A 6 -2.073 -4.826 -2.445 1.00 0.00 C ATOM 63 O GLY A 6 -2.728 -5.370 -1.555 1.00 0.00 O ATOM 0 H GLY A 6 -0.859 -2.472 -1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.101 -3.038 -3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.390 -3.034 -3.392 1.00 0.00 H new ATOM 67 N TYR A 7 -1.288 -5.491 -3.284 1.00 0.00 N ATOM 68 CA TYR A 7 -1.132 -6.939 -3.233 1.00 0.00 C ATOM 69 C TYR A 7 -0.251 -7.345 -2.055 1.00 0.00 C ATOM 70 O TYR A 7 0.866 -7.829 -2.230 1.00 0.00 O ATOM 71 CB TYR A 7 -0.545 -7.460 -4.551 1.00 0.00 C ATOM 72 CG TYR A 7 -0.524 -8.971 -4.659 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.644 -9.726 -4.332 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.617 -9.640 -5.082 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.628 -11.105 -4.423 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.641 -11.019 -5.178 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.483 -11.746 -4.847 1.00 0.00 C ATOM 78 OH TYR A 7 -0.462 -13.119 -4.938 1.00 0.00 O ATOM 0 H TYR A 7 -0.742 -5.041 -4.019 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.116 -7.386 -3.092 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.124 -7.054 -5.381 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.472 -7.084 -4.658 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.543 -9.226 -4.001 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.500 -9.074 -5.340 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.507 -11.677 -4.164 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.536 -11.524 -5.511 1.00 0.00 H new ATOM 0 HH TYR A 7 0.418 -13.413 -5.253 1.00 0.00 H new ATOM 88 N LYS A 8 -0.774 -7.116 -0.858 1.00 0.00 N ATOM 89 CA LYS A 8 -0.081 -7.429 0.392 1.00 0.00 C ATOM 90 C LYS A 8 1.110 -6.504 0.605 1.00 0.00 C ATOM 91 O LYS A 8 2.143 -6.912 1.133 1.00 0.00 O ATOM 92 CB LYS A 8 0.380 -8.893 0.419 1.00 0.00 C ATOM 93 CG LYS A 8 -0.760 -9.898 0.500 1.00 0.00 C ATOM 94 CD LYS A 8 -0.257 -11.326 0.343 1.00 0.00 C ATOM 95 CE LYS A 8 0.835 -11.658 1.351 1.00 0.00 C ATOM 96 NZ LYS A 8 0.367 -11.507 2.756 1.00 0.00 N ATOM 0 H LYS A 8 -1.698 -6.705 -0.722 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.791 -7.275 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.967 -9.095 -0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.042 -9.039 1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.271 -9.794 1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.493 -9.682 -0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.089 -12.019 0.467 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.127 -11.467 -0.667 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.176 -12.681 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.692 -11.006 1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.101 -11.855 3.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.178 -10.503 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.505 -12.057 2.892 1.00 0.00 H new ATOM 110 N LEU A 9 0.945 -5.253 0.208 1.00 0.00 N ATOM 111 CA LEU A 9 1.987 -4.253 0.361 1.00 0.00 C ATOM 112 C LEU A 9 1.337 -2.883 0.482 1.00 0.00 C ATOM 113 O LEU A 9 0.692 -2.406 -0.453 1.00 0.00 O ATOM 114 CB LEU A 9 2.948 -4.301 -0.842 1.00 0.00 C ATOM 115 CG LEU A 9 4.321 -3.634 -0.649 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.212 -2.115 -0.677 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.960 -4.097 0.653 1.00 0.00 C ATOM 0 H LEU A 9 0.091 -4.904 -0.227 1.00 0.00 H new ATOM 0 HA LEU A 9 2.568 -4.455 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.110 -5.346 -1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.455 -3.828 -1.692 1.00 0.00 H new ATOM 0 HG LEU A 9 4.957 -3.937 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.200 -1.677 -0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.806 -1.797 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.552 -1.783 0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.930 -3.615 0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.315 -3.829 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.092 -5.179 0.629 1.00 0.00 H new ATOM 129 N CYS A 10 1.486 -2.265 1.639 1.00 0.00 N ATOM 130 CA CYS A 10 0.896 -0.960 1.881 1.00 0.00 C ATOM 131 C CYS A 10 1.835 0.154 1.440 1.00 0.00 C ATOM 132 O CYS A 10 3.008 0.184 1.811 1.00 0.00 O ATOM 133 CB CYS A 10 0.534 -0.810 3.358 1.00 0.00 C ATOM 134 SG CYS A 10 -0.662 -2.053 3.951 1.00 0.00 S ATOM 0 H CYS A 10 2.011 -2.645 2.427 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.016 -0.881 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.443 -0.881 3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.121 0.185 3.522 1.00 0.00 H new ATOM 139 N HIS A 11 1.307 1.067 0.642 1.00 0.00 N ATOM 140 CA HIS A 11 2.071 2.192 0.132 1.00 0.00 C ATOM 141 C HIS A 11 1.119 3.350 -0.123 1.00 0.00 C ATOM 142 O HIS A 11 0.096 3.171 -0.771 1.00 0.00 O ATOM 143 CB HIS A 11 2.789 1.791 -1.167 1.00 0.00 C ATOM 144 CG HIS A 11 3.698 2.843 -1.736 1.00 0.00 C ATOM 145 ND1 HIS A 11 3.247 4.037 -2.269 1.00 0.00 N ATOM 146 CD2 HIS A 11 5.046 2.869 -1.857 1.00 0.00 C ATOM 147 CE1 HIS A 11 4.277 4.746 -2.691 1.00 0.00 C ATOM 148 NE2 HIS A 11 5.380 4.061 -2.452 1.00 0.00 N ATOM 0 H HIS A 11 0.336 1.049 0.330 1.00 0.00 H new ATOM 0 HA HIS A 11 2.825 2.493 0.860 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.373 0.890 -0.979 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.039 1.535 -1.916 1.00 0.00 H new ATOM 0 HD1 HIS A 11 2.270 4.325 -2.327 1.00 0.00 H new ATOM 0 HD2 HIS A 11 5.732 2.096 -1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.226 5.721 -3.153 1.00 0.00 H new HETATM 156 N HYP A 12 1.424 4.551 0.388 1.00 0.00 N HETATM 157 CA HYP A 12 0.540 5.706 0.186 1.00 0.00 C HETATM 158 C HYP A 12 0.279 5.974 -1.285 1.00 0.00 C HETATM 159 O HYP A 12 1.175 5.832 -2.120 1.00 0.00 O HETATM 160 CB HYP A 12 1.290 6.875 0.810 1.00 0.00 C HETATM 161 CG HYP A 12 2.243 6.243 1.765 1.00 0.00 C HETATM 162 CD HYP A 12 2.592 4.891 1.224 1.00 0.00 C HETATM 163 OD1 HYP A 12 1.656 6.064 3.036 1.00 0.00 O HETATM 0 HD23 HYP A 12 2.741 4.164 2.022 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.512 4.916 0.640 1.00 0.00 H new HETATM 0 HG HYP A 12 3.116 6.886 1.873 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.305 5.646 3.640 1.00 0.00 H new HETATM 0 HB3 HYP A 12 1.815 7.458 0.054 1.00 0.00 H new HETATM 0 HB2 HYP A 12 0.609 7.555 1.321 1.00 0.00 H new HETATM 0 HA HYP A 12 -0.440 5.539 0.634 1.00 0.00 H new ATOM 171 N CYS A 13 -0.948 6.350 -1.587 1.00 0.00 N ATOM 172 CA CYS A 13 -1.354 6.637 -2.957 1.00 0.00 C ATOM 173 C CYS A 13 -0.687 7.912 -3.465 1.00 0.00 C ATOM 174 O CYS A 13 -0.337 8.018 -4.637 1.00 0.00 O ATOM 175 CB CYS A 13 -2.878 6.769 -3.050 1.00 0.00 C ATOM 176 SG CYS A 13 -3.778 5.187 -3.227 1.00 0.00 S ATOM 0 H CYS A 13 -1.691 6.466 -0.898 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.034 5.805 -3.584 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.239 7.278 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.122 7.406 -3.900 1.00 0.00 H new HETATM 181 N NH2 A 14 -0.508 8.879 -2.576 1.00 0.00 N TER 184 NH2 A 14