USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N GLU A 135 6.467 4.971 -0.272 1.00 0.00 N ATOM 107 CA GLU A 135 5.733 5.967 0.561 1.00 0.00 C ATOM 108 C GLU A 135 4.593 6.696 -0.211 1.00 0.00 C ATOM 109 O GLU A 135 3.512 6.867 0.361 1.00 0.00 O ATOM 110 CB GLU A 135 6.731 6.988 1.155 1.00 0.00 C ATOM 111 CG GLU A 135 7.816 6.349 2.049 1.00 0.00 C ATOM 112 CD GLU A 135 8.671 7.375 2.794 1.00 0.00 C ATOM 113 OE1 GLU A 135 9.728 7.824 2.353 1.00 0.00 O ATOM 114 OE2 GLU A 135 8.120 7.731 3.999 1.00 0.00 O ATOM 0 HA GLU A 135 5.246 5.415 1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 135 7.215 7.526 0.340 1.00 0.00 H new ATOM 0 HB3 GLU A 135 6.179 7.724 1.739 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.337 5.691 2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.464 5.726 1.432 1.00 0.00 H new ATOM 122 N GLN A 136 4.799 7.084 -1.490 1.00 0.00 N ATOM 123 CA GLN A 136 3.694 7.560 -2.377 1.00 0.00 C ATOM 124 C GLN A 136 2.753 6.446 -2.962 1.00 0.00 C ATOM 125 O GLN A 136 1.829 6.776 -3.714 1.00 0.00 O ATOM 126 CB GLN A 136 4.308 8.417 -3.524 1.00 0.00 C ATOM 127 CG GLN A 136 5.049 9.719 -3.126 1.00 0.00 C ATOM 128 CD GLN A 136 4.160 10.794 -2.474 1.00 0.00 C ATOM 129 OE1 GLN A 136 3.373 11.463 -3.142 1.00 0.00 O ATOM 130 NE2 GLN A 136 4.266 10.984 -1.167 1.00 0.00 N ATOM 0 H GLN A 136 5.716 7.080 -1.937 1.00 0.00 H new ATOM 0 HA GLN A 136 3.034 8.150 -1.741 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.006 7.788 -4.077 1.00 0.00 H new ATOM 0 HB3 GLN A 136 3.505 8.683 -4.212 1.00 0.00 H new ATOM 0 HG2 GLN A 136 5.854 9.466 -2.436 1.00 0.00 H new ATOM 0 HG3 GLN A 136 5.514 10.143 -4.016 1.00 0.00 H new ATOM 0 HE21 GLN A 136 4.922 10.424 -0.622 1.00 0.00 H new ATOM 0 HE22 GLN A 136 3.692 11.690 -0.706 1.00 0.00 H new ATOM 139 N PHE A 137 2.940 5.164 -2.588 1.00 0.00 N ATOM 140 CA PHE A 137 1.973 4.080 -2.886 1.00 0.00 C ATOM 141 C PHE A 137 2.119 2.971 -1.811 1.00 0.00 C ATOM 142 O PHE A 137 3.041 2.148 -1.844 1.00 0.00 O ATOM 143 CB PHE A 137 2.151 3.486 -4.317 1.00 0.00 C ATOM 144 CG PHE A 137 1.066 2.465 -4.742 1.00 0.00 C ATOM 145 CD1 PHE A 137 -0.221 2.906 -5.077 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.346 1.091 -4.785 1.00 0.00 C ATOM 147 CE1 PHE A 137 -1.193 2.000 -5.494 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.373 0.189 -5.208 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.890 0.645 -5.574 1.00 0.00 C ATOM 0 H PHE A 137 3.762 4.848 -2.073 1.00 0.00 H new ATOM 0 HA PHE A 137 0.970 4.505 -2.858 1.00 0.00 H new ATOM 0 HB2 PHE A 137 2.159 4.305 -5.036 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.126 3.002 -4.375 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.461 3.957 -5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.320 0.731 -4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.181 2.349 -5.755 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.599 -0.866 -5.252 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.636 -0.055 -5.921 1.00 0.00 H new ATOM 159 N ILE A 138 1.114 2.902 -0.928 1.00 0.00 N ATOM 160 CA ILE A 138 0.641 1.610 -0.381 1.00 0.00 C ATOM 161 C ILE A 138 -0.593 1.168 -1.275 1.00 0.00 C ATOM 162 O ILE A 138 -1.202 2.009 -1.955 1.00 0.00 O ATOM 163 CB ILE A 138 0.376 1.657 1.159 1.00 0.00 C ATOM 164 CG1 ILE A 138 -0.607 2.739 1.667 1.00 0.00 C ATOM 165 CG2 ILE A 138 1.727 1.799 1.916 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.089 2.466 1.386 1.00 0.00 C ATOM 0 H ILE A 138 0.611 3.716 -0.575 1.00 0.00 H new ATOM 0 HA ILE A 138 1.413 0.843 -0.445 1.00 0.00 H new ATOM 0 HB ILE A 138 -0.125 0.712 1.370 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -0.473 2.850 2.743 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -0.338 3.692 1.212 1.00 0.00 H new ATOM 0 HG21 ILE A 138 1.541 1.832 2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 138 2.365 0.946 1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 138 2.223 2.719 1.606 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -2.691 3.284 1.782 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -2.247 2.387 0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -2.384 1.533 1.865 1.00 0.00 H new ATOM 178 N PRO A 139 -1.016 -0.125 -1.324 1.00 0.00 N ATOM 179 CA PRO A 139 -2.113 -0.601 -2.213 1.00 0.00 C ATOM 180 C PRO A 139 -3.507 0.063 -2.029 1.00 0.00 C ATOM 181 O PRO A 139 -3.816 0.634 -0.977 1.00 0.00 O ATOM 182 CB PRO A 139 -2.170 -2.111 -1.906 1.00 0.00 C ATOM 183 CG PRO A 139 -0.798 -2.451 -1.343 1.00 0.00 C ATOM 184 CD PRO A 139 -0.385 -1.210 -0.567 1.00 0.00 C ATOM 0 HA PRO A 139 -1.890 -0.338 -3.247 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.958 -2.338 -1.188 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -2.382 -2.689 -2.806 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -0.841 -3.327 -0.696 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.088 -2.676 -2.138 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.738 -1.242 0.464 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.699 -1.099 -0.529 1.00 0.00 H new ATOM 192 N LYS A 140 -4.354 -0.084 -3.065 1.00 0.00 N ATOM 193 CA LYS A 140 -5.812 0.216 -2.964 1.00 0.00 C ATOM 194 C LYS A 140 -6.492 -1.095 -2.473 1.00 0.00 C ATOM 195 O LYS A 140 -7.018 -1.913 -3.236 1.00 0.00 O ATOM 196 CB LYS A 140 -6.364 0.728 -4.319 1.00 0.00 C ATOM 197 CG LYS A 140 -5.874 2.146 -4.687 1.00 0.00 C ATOM 198 CD LYS A 140 -6.415 2.644 -6.041 1.00 0.00 C ATOM 199 CE LYS A 140 -5.896 4.048 -6.400 1.00 0.00 C ATOM 200 NZ LYS A 140 -6.422 4.501 -7.700 1.00 0.00 N ATOM 0 H LYS A 140 -4.062 -0.409 -3.987 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.020 1.020 -2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.071 0.035 -5.107 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.453 0.727 -4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -6.176 2.842 -3.904 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -4.784 2.151 -4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -6.128 1.942 -6.824 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -7.504 2.659 -6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -6.186 4.754 -5.622 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -4.806 4.038 -6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -6.053 5.450 -7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -6.124 3.839 -8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -7.461 4.534 -7.662 1.00 0.00 H new ATOM 213 N GLY A 141 -6.373 -1.271 -1.155 1.00 0.00 N ATOM 214 CA GLY A 141 -6.534 -2.584 -0.502 1.00 0.00 C ATOM 215 C GLY A 141 -6.205 -2.534 0.997 1.00 0.00 C ATOM 216 O GLY A 141 -7.071 -2.816 1.830 1.00 0.00 O ATOM 0 H GLY A 141 -6.163 -0.512 -0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.559 -2.930 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -5.886 -3.312 -0.990 1.00 0.00 H new ATOM 220 N CYS A 142 -4.951 -2.177 1.322 1.00 0.00 N ATOM 221 CA CYS A 142 -4.475 -2.047 2.728 1.00 0.00 C ATOM 222 C CYS A 142 -5.130 -0.865 3.501 1.00 0.00 C ATOM 223 O CYS A 142 -5.764 -1.081 4.538 1.00 0.00 O ATOM 224 CB CYS A 142 -2.927 -1.980 2.726 1.00 0.00 C ATOM 225 SG CYS A 142 -2.257 -2.978 4.068 1.00 0.00 S ATOM 0 H CYS A 142 -4.234 -1.969 0.627 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.795 -2.930 3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.542 -2.337 1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.601 -0.946 2.835 1.00 0.00 H new ATOM 0 HG CYS A 142 -0.959 -2.913 4.051 1.00 0.00 H new