USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 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= -0.377 K(o=-0.38,f=-5.6!) USER MOD Single : A 1 ASN N :NH3+ -109:sc= 0.0706 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= -1.88! (180deg=-4.18!) USER MOD Single : A 11 HIS : no HD1:sc= -1.3 K(o=-1.3,f=0.23) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -5.152 10.441 6.292 1.00 0.00 N ATOM 2 CA ASN A 1 -4.507 9.155 5.932 1.00 0.00 C ATOM 3 C ASN A 1 -4.576 8.971 4.423 1.00 0.00 C ATOM 4 O ASN A 1 -5.496 9.477 3.788 1.00 0.00 O ATOM 5 CB ASN A 1 -5.241 8.014 6.653 1.00 0.00 C ATOM 6 CG ASN A 1 -4.454 6.711 6.660 1.00 0.00 C ATOM 7 OD1 ASN A 1 -4.023 6.223 5.620 1.00 0.00 O ATOM 8 ND2 ASN A 1 -4.268 6.135 7.838 1.00 0.00 N ATOM 0 H1 ASN A 1 -4.426 11.121 6.594 1.00 0.00 H new ATOM 0 H2 ASN A 1 -5.658 10.819 5.466 1.00 0.00 H new ATOM 0 H3 ASN A 1 -5.826 10.286 7.069 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.461 9.151 6.237 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -5.446 8.314 7.681 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -6.204 7.848 6.171 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -3.752 5.257 7.901 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -4.641 6.569 8.682 1.00 0.00 H new ATOM 17 N GLY A 2 -3.605 8.267 3.860 1.00 0.00 N ATOM 18 CA GLY A 2 -3.581 8.042 2.430 1.00 0.00 C ATOM 19 C GLY A 2 -2.646 6.913 2.061 1.00 0.00 C ATOM 20 O GLY A 2 -1.867 7.020 1.113 1.00 0.00 O ATOM 0 H GLY A 2 -2.830 7.846 4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.587 7.811 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.269 8.955 1.922 1.00 0.00 H new ATOM 24 N VAL A 3 -2.721 5.830 2.817 1.00 0.00 N ATOM 25 CA VAL A 3 -1.878 4.673 2.573 1.00 0.00 C ATOM 26 C VAL A 3 -2.691 3.538 1.961 1.00 0.00 C ATOM 27 O VAL A 3 -3.477 2.883 2.644 1.00 0.00 O ATOM 28 CB VAL A 3 -1.203 4.179 3.871 1.00 0.00 C ATOM 29 CG1 VAL A 3 -0.274 3.007 3.588 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.443 5.312 4.547 1.00 0.00 C ATOM 0 H VAL A 3 -3.359 5.729 3.606 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.100 4.981 1.875 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.985 3.837 4.549 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.189 2.677 4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.846 2.186 3.156 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.501 3.318 2.887 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.025 4.943 5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.325 5.688 3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.135 6.117 4.794 1.00 0.00 H new ATOM 40 N CYS A 4 -2.482 3.303 0.678 1.00 0.00 N ATOM 41 CA CYS A 4 -3.173 2.240 -0.029 1.00 0.00 C ATOM 42 C CYS A 4 -2.429 0.929 0.181 1.00 0.00 C ATOM 43 O CYS A 4 -1.200 0.890 0.117 1.00 0.00 O ATOM 44 CB CYS A 4 -3.269 2.563 -1.527 1.00 0.00 C ATOM 45 SG CYS A 4 -4.474 3.870 -1.949 1.00 0.00 S ATOM 0 H CYS A 4 -1.834 3.839 0.101 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.185 2.149 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.285 2.866 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.537 1.653 -2.065 1.00 0.00 H new ATOM 50 N CYS A 5 -3.152 -0.143 0.443 1.00 0.00 N ATOM 51 CA CYS A 5 -2.511 -1.424 0.663 1.00 0.00 C ATOM 52 C CYS A 5 -3.248 -2.528 -0.076 1.00 0.00 C ATOM 53 O CYS A 5 -4.460 -2.680 0.061 1.00 0.00 O ATOM 54 CB CYS A 5 -2.445 -1.741 2.158 1.00 0.00 C ATOM 55 SG CYS A 5 -1.234 -3.036 2.576 1.00 0.00 S ATOM 0 H CYS A 5 -4.170 -0.153 0.508 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.495 -1.367 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.194 -0.831 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.432 -2.055 2.498 1.00 0.00 H new ATOM 60 N GLY A 6 -2.504 -3.288 -0.865 1.00 0.00 N ATOM 61 CA GLY A 6 -3.093 -4.373 -1.622 1.00 0.00 C ATOM 62 C GLY A 6 -2.848 -5.719 -0.973 1.00 0.00 C ATOM 63 O GLY A 6 -3.031 -5.879 0.233 1.00 0.00 O ATOM 0 H GLY A 6 -1.499 -3.172 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.166 -4.207 -1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.680 -4.377 -2.631 1.00 0.00 H new ATOM 67 N TYR A 7 -2.413 -6.682 -1.775 1.00 0.00 N ATOM 68 CA TYR A 7 -2.120 -8.027 -1.294 1.00 0.00 C ATOM 69 C TYR A 7 -0.792 -8.046 -0.544 1.00 0.00 C ATOM 70 O TYR A 7 0.170 -8.689 -0.978 1.00 0.00 O ATOM 71 CB TYR A 7 -2.082 -9.026 -2.459 1.00 0.00 C ATOM 72 CG TYR A 7 -3.431 -9.294 -3.096 1.00 0.00 C ATOM 73 CD1 TYR A 7 -4.187 -8.265 -3.649 1.00 0.00 C ATOM 74 CD2 TYR A 7 -3.950 -10.582 -3.143 1.00 0.00 C ATOM 75 CE1 TYR A 7 -5.416 -8.512 -4.228 1.00 0.00 C ATOM 76 CE2 TYR A 7 -5.179 -10.838 -3.721 1.00 0.00 C ATOM 77 CZ TYR A 7 -5.907 -9.799 -4.261 1.00 0.00 C ATOM 78 OH TYR A 7 -7.131 -10.048 -4.837 1.00 0.00 O ATOM 0 H TYR A 7 -2.254 -6.554 -2.774 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.915 -8.324 -0.610 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.401 -8.650 -3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.669 -9.969 -2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.806 -7.255 -3.625 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.383 -11.398 -2.720 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.989 -7.701 -4.653 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.567 -11.846 -3.750 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.331 -11.006 -4.779 1.00 0.00 H new ATOM 88 N LYS A 8 -0.758 -7.314 0.569 1.00 0.00 N ATOM 89 CA LYS A 8 0.431 -7.183 1.417 1.00 0.00 C ATOM 90 C LYS A 8 1.429 -6.242 0.757 1.00 0.00 C ATOM 91 O LYS A 8 2.575 -6.608 0.505 1.00 0.00 O ATOM 92 CB LYS A 8 1.095 -8.538 1.696 1.00 0.00 C ATOM 93 CG LYS A 8 0.175 -9.569 2.331 1.00 0.00 C ATOM 94 CD LYS A 8 0.783 -10.967 2.293 1.00 0.00 C ATOM 95 CE LYS A 8 0.743 -11.579 0.892 1.00 0.00 C ATOM 96 NZ LYS A 8 1.628 -10.868 -0.077 1.00 0.00 N ATOM 0 H LYS A 8 -1.562 -6.789 0.913 1.00 0.00 H new ATOM 0 HA LYS A 8 0.111 -6.774 2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.480 -8.940 0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.952 -8.381 2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.028 -9.288 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.782 -9.574 1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.816 -10.921 2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.244 -11.614 2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.042 -12.626 0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.282 -11.560 0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.008 -11.549 -0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.080 -10.140 -0.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.413 -10.418 0.435 1.00 0.00 H new ATOM 110 N LEU A 9 0.970 -5.034 0.473 1.00 0.00 N ATOM 111 CA LEU A 9 1.794 -4.022 -0.167 1.00 0.00 C ATOM 112 C LEU A 9 1.277 -2.638 0.202 1.00 0.00 C ATOM 113 O LEU A 9 0.690 -1.932 -0.622 1.00 0.00 O ATOM 114 CB LEU A 9 1.788 -4.209 -1.690 1.00 0.00 C ATOM 115 CG LEU A 9 2.726 -3.282 -2.469 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.175 -3.532 -2.077 1.00 0.00 C ATOM 117 CD2 LEU A 9 2.536 -3.470 -3.966 1.00 0.00 C ATOM 0 H LEU A 9 0.019 -4.728 0.679 1.00 0.00 H new ATOM 0 HA LEU A 9 2.821 -4.124 0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.057 -5.241 -1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.772 -4.059 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 9 2.478 -2.251 -2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.825 -2.864 -2.642 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.301 -3.345 -1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.438 -4.566 -2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.210 -2.804 -4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.756 -4.503 -4.234 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.505 -3.238 -4.234 1.00 0.00 H new ATOM 129 N CYS A 10 1.473 -2.268 1.457 1.00 0.00 N ATOM 130 CA CYS A 10 1.012 -0.983 1.954 1.00 0.00 C ATOM 131 C CYS A 10 1.965 0.126 1.519 1.00 0.00 C ATOM 132 O CYS A 10 3.176 0.024 1.708 1.00 0.00 O ATOM 133 CB CYS A 10 0.903 -1.007 3.482 1.00 0.00 C ATOM 134 SG CYS A 10 -0.226 -2.273 4.169 1.00 0.00 S ATOM 0 H CYS A 10 1.950 -2.842 2.152 1.00 0.00 H new ATOM 0 HA CYS A 10 0.025 -0.787 1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.898 -1.168 3.898 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.571 -0.026 3.821 1.00 0.00 H new ATOM 139 N HIS A 11 1.411 1.179 0.929 1.00 0.00 N ATOM 140 CA HIS A 11 2.205 2.310 0.458 1.00 0.00 C ATOM 141 C HIS A 11 1.298 3.495 0.141 1.00 0.00 C ATOM 142 O HIS A 11 0.140 3.303 -0.220 1.00 0.00 O ATOM 143 CB HIS A 11 3.051 1.929 -0.777 1.00 0.00 C ATOM 144 CG HIS A 11 2.281 1.383 -1.952 1.00 0.00 C ATOM 145 ND1 HIS A 11 2.888 1.033 -3.142 1.00 0.00 N ATOM 146 CD2 HIS A 11 0.961 1.115 -2.122 1.00 0.00 C ATOM 147 CE1 HIS A 11 1.980 0.578 -3.985 1.00 0.00 C ATOM 148 NE2 HIS A 11 0.804 0.617 -3.391 1.00 0.00 N ATOM 0 H HIS A 11 0.409 1.274 0.764 1.00 0.00 H new ATOM 0 HA HIS A 11 2.892 2.595 1.255 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.601 2.811 -1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.790 1.187 -0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.179 1.266 -1.393 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.169 0.232 -4.991 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.080 0.324 -3.807 1.00 0.00 H new HETATM 156 N HYP A 12 1.802 4.733 0.280 1.00 0.00 N HETATM 157 CA HYP A 12 1.007 5.932 0.005 1.00 0.00 C HETATM 158 C HYP A 12 0.377 5.896 -1.381 1.00 0.00 C HETATM 159 O HYP A 12 1.008 5.471 -2.352 1.00 0.00 O HETATM 160 CB HYP A 12 2.010 7.087 0.100 1.00 0.00 C HETATM 161 CG HYP A 12 3.299 6.481 0.565 1.00 0.00 C HETATM 162 CD HYP A 12 3.033 5.073 1.001 1.00 0.00 C HETATM 163 OD1 HYP A 12 3.830 7.185 1.667 1.00 0.00 O HETATM 0 HD23 HYP A 12 2.901 5.003 2.081 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.854 4.406 0.736 1.00 0.00 H new HETATM 0 HG HYP A 12 4.013 6.521 -0.257 1.00 0.00 H new HETATM 0 HD1 HYP A 12 4.670 6.766 1.949 1.00 0.00 H new HETATM 0 HB3 HYP A 12 2.135 7.575 -0.867 1.00 0.00 H new HETATM 0 HB2 HYP A 12 1.663 7.848 0.799 1.00 0.00 H new HETATM 0 HA HYP A 12 0.177 6.026 0.705 1.00 0.00 H new ATOM 171 N CYS A 13 -0.869 6.327 -1.457 1.00 0.00 N ATOM 172 CA CYS A 13 -1.605 6.339 -2.712 1.00 0.00 C ATOM 173 C CYS A 13 -1.079 7.432 -3.636 1.00 0.00 C ATOM 174 O CYS A 13 -1.193 8.620 -3.338 1.00 0.00 O ATOM 175 CB CYS A 13 -3.095 6.552 -2.442 1.00 0.00 C ATOM 176 SG CYS A 13 -3.750 5.549 -1.065 1.00 0.00 S ATOM 0 H CYS A 13 -1.398 6.677 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.465 5.376 -3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.267 7.606 -2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.655 6.318 -3.347 1.00 0.00 H new HETATM 181 N NH2 A 14 -0.496 7.031 -4.756 1.00 0.00 N TER 184 NH2 A 14