USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 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 1 ASP N :NH3+ -163:sc= -0.139 (180deg=-0.159) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 148:sc= 0.953 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.017 2.987 4.352 1.00 0.00 N ATOM 2 CA ASP A 1 -1.801 4.202 4.206 1.00 0.00 C ATOM 3 C ASP A 1 -2.050 4.464 2.719 1.00 0.00 C ATOM 4 O ASP A 1 -3.197 4.503 2.275 1.00 0.00 O ATOM 5 CB ASP A 1 -1.059 5.408 4.783 1.00 0.00 C ATOM 6 CG ASP A 1 -1.958 6.510 5.350 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.067 6.676 4.799 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.516 7.158 6.322 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.086 2.645 5.332 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.381 2.259 3.705 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.022 3.186 4.124 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.739 4.067 4.744 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.392 5.062 5.573 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.432 5.838 4.002 1.00 0.00 H new ATOM 13 N ARG A 2 -0.957 4.640 1.991 1.00 0.00 N ATOM 14 CA ARG A 2 -1.042 4.899 0.563 1.00 0.00 C ATOM 15 C ARG A 2 -0.528 3.695 -0.226 1.00 0.00 C ATOM 16 O ARG A 2 -1.301 3.004 -0.887 1.00 0.00 O ATOM 17 CB ARG A 2 -0.231 6.138 0.179 1.00 0.00 C ATOM 18 CG ARG A 2 -0.662 6.673 -1.188 1.00 0.00 C ATOM 19 CD ARG A 2 -0.168 5.760 -2.315 1.00 0.00 C ATOM 20 NE ARG A 2 -1.209 4.763 -2.650 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.302 4.145 -3.835 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.419 4.419 -4.806 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.279 3.253 -4.051 1.00 0.00 N ATOM 0 H ARG A 2 -0.008 4.608 2.363 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.090 5.076 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.363 6.912 0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.830 5.890 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.749 6.749 -1.227 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.267 7.679 -1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.075 6.354 -3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.748 5.254 -2.009 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.898 4.532 -1.934 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.324 5.098 -4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.490 3.948 -5.708 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.952 3.045 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.350 2.783 -4.953 1.00 0.00 H new ATOM 37 N LEU A 3 0.776 3.480 -0.132 1.00 0.00 N ATOM 38 CA LEU A 3 1.405 2.370 -0.830 1.00 0.00 C ATOM 39 C LEU A 3 1.107 1.069 -0.082 1.00 0.00 C ATOM 40 O LEU A 3 0.959 0.015 -0.698 1.00 0.00 O ATOM 41 CB LEU A 3 2.897 2.638 -1.028 1.00 0.00 C ATOM 42 CG LEU A 3 3.831 1.451 -0.779 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.904 1.114 0.713 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.417 0.242 -1.619 1.00 0.00 C ATOM 0 H LEU A 3 1.415 4.055 0.417 1.00 0.00 H new ATOM 0 HA LEU A 3 0.989 2.265 -1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.051 2.988 -2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.191 3.451 -0.365 1.00 0.00 H new ATOM 0 HG LEU A 3 4.835 1.734 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.574 0.267 0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.281 1.976 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.909 0.858 1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.097 -0.587 -1.423 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.401 -0.052 -1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.458 0.503 -2.677 1.00 0.00 H new ATOM 56 N TYR A 4 1.028 1.187 1.236 1.00 0.00 N ATOM 57 CA TYR A 4 0.751 0.032 2.075 1.00 0.00 C ATOM 58 C TYR A 4 -0.756 -0.210 2.194 1.00 0.00 C ATOM 59 O TYR A 4 -1.185 -1.182 2.815 1.00 0.00 O ATOM 60 CB TYR A 4 1.313 0.371 3.458 1.00 0.00 C ATOM 61 CG TYR A 4 2.636 1.136 3.420 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.636 2.506 3.249 1.00 0.00 C ATOM 63 CD2 TYR A 4 3.830 0.457 3.556 1.00 0.00 C ATOM 64 CE1 TYR A 4 3.883 3.228 3.214 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.075 1.180 3.522 1.00 0.00 C ATOM 66 CZ TYR A 4 5.041 2.528 3.354 1.00 0.00 C ATOM 67 OH TYR A 4 6.217 3.209 3.320 1.00 0.00 O ATOM 0 H TYR A 4 1.151 2.063 1.743 1.00 0.00 H new ATOM 0 HA TYR A 4 1.198 -0.867 1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.578 0.963 4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.455 -0.553 4.018 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.702 3.037 3.141 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.831 -0.615 3.688 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.898 4.300 3.080 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.016 0.661 3.628 1.00 0.00 H new ATOM 0 HH TYR A 4 6.962 2.582 3.434 1.00 0.00 H new ATOM 77 N SER A 5 -1.517 0.691 1.591 1.00 0.00 N ATOM 78 CA SER A 5 -2.966 0.589 1.623 1.00 0.00 C ATOM 79 C SER A 5 -3.445 -0.373 0.532 1.00 0.00 C ATOM 80 O SER A 5 -4.642 -0.634 0.413 1.00 0.00 O ATOM 81 CB SER A 5 -3.619 1.959 1.445 1.00 0.00 C ATOM 82 OG SER A 5 -4.256 2.406 2.639 1.00 0.00 O ATOM 0 H SER A 5 -1.157 1.495 1.077 1.00 0.00 H new ATOM 0 HA SER A 5 -3.261 0.201 2.598 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.863 2.684 1.144 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.352 1.909 0.640 1.00 0.00 H new ATOM 0 HG SER A 5 -4.211 3.384 2.687 1.00 0.00 H new ATOM 88 N PHE A 6 -2.487 -0.874 -0.234 1.00 0.00 N ATOM 89 CA PHE A 6 -2.798 -1.800 -1.308 1.00 0.00 C ATOM 90 C PHE A 6 -2.931 -3.230 -0.778 1.00 0.00 C ATOM 91 O PHE A 6 -2.917 -4.186 -1.552 1.00 0.00 O ATOM 92 CB PHE A 6 -1.634 -1.744 -2.298 1.00 0.00 C ATOM 93 CG PHE A 6 -0.272 -2.063 -1.677 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.190 -2.415 -0.366 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.856 -1.994 -2.434 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.074 -2.710 0.212 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.119 -2.291 -1.858 1.00 0.00 C ATOM 98 CZ PHE A 6 2.200 -2.642 -0.547 1.00 0.00 C ATOM 0 H PHE A 6 -1.496 -0.656 -0.132 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.744 -1.524 -1.775 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.826 -2.447 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.595 -0.749 -2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.085 -2.470 0.236 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.791 -1.713 -3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.140 -2.988 1.253 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.014 -2.238 -2.460 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.161 -2.867 -0.108 1.00 0.00 H new ATOM 108 N GLY A 7 -3.061 -3.330 0.536 1.00 0.00 N ATOM 109 CA GLY A 7 -3.198 -4.626 1.177 1.00 0.00 C ATOM 110 C GLY A 7 -1.908 -5.439 1.053 1.00 0.00 C ATOM 111 O GLY A 7 -1.343 -5.871 2.057 1.00 0.00 O ATOM 0 H GLY A 7 -3.074 -2.535 1.174 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.447 -4.490 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.023 -5.175 0.723 1.00 0.00 H new ATOM 115 N LEU A 8 -1.478 -5.622 -0.186 1.00 0.00 N ATOM 116 CA LEU A 8 -0.264 -6.373 -0.455 1.00 0.00 C ATOM 117 C LEU A 8 0.952 -5.490 -0.171 1.00 0.00 C ATOM 118 O LEU A 8 1.614 -5.022 -1.096 1.00 0.00 O ATOM 119 CB LEU A 8 -0.292 -6.945 -1.874 1.00 0.00 C ATOM 120 CG LEU A 8 -1.677 -7.240 -2.452 1.00 0.00 C ATOM 121 CD1 LEU A 8 -1.981 -6.327 -3.642 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.815 -8.721 -2.816 1.00 0.00 C ATOM 0 H LEU A 8 -1.949 -5.263 -1.016 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.194 -7.234 0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.214 -6.244 -2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.288 -7.868 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.420 -7.026 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.972 -6.558 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.952 -5.286 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.236 -6.486 -4.422 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.809 -8.904 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.063 -8.985 -3.559 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.672 -9.330 -1.923 1.00 0.00 H new HETATM 134 N NH2 A 9 1.208 -5.288 1.114 1.00 0.00 N TER 137 NH2 A 9