USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 134 SER OG : rot 180:sc= 0 USER MOD Single : A 140 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 7.760 -20.967 -7.777 1.00 0.00 N ATOM 125 CA LEU A 132 7.673 -20.882 -6.324 1.00 0.00 C ATOM 126 C LEU A 132 9.004 -20.427 -5.733 1.00 0.00 C ATOM 127 O LEU A 132 9.038 -19.755 -4.702 1.00 0.00 O ATOM 128 CB LEU A 132 7.295 -22.246 -5.743 1.00 0.00 C ATOM 129 CG LEU A 132 6.561 -22.051 -4.417 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.060 -21.908 -4.678 1.00 0.00 C ATOM 131 CD2 LEU A 132 6.807 -23.263 -3.515 1.00 0.00 C ATOM 0 HA LEU A 132 6.906 -20.152 -6.067 1.00 0.00 H new ATOM 0 HB2 LEU A 132 6.662 -22.789 -6.445 1.00 0.00 H new ATOM 0 HB3 LEU A 132 8.190 -22.848 -5.590 1.00 0.00 H new ATOM 0 HG LEU A 132 6.932 -21.150 -3.927 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.538 -21.769 -3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 132 4.883 -21.045 -5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 132 4.689 -22.808 -5.169 1.00 0.00 H new ATOM 0 HD21 LEU A 132 6.284 -23.125 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 132 6.437 -24.163 -4.006 1.00 0.00 H new ATOM 0 HD23 LEU A 132 7.876 -23.366 -3.327 1.00 0.00 H new ATOM 143 N GLY A 133 10.096 -20.798 -6.393 1.00 0.00 N ATOM 144 CA GLY A 133 11.424 -20.420 -5.922 1.00 0.00 C ATOM 145 C GLY A 133 11.456 -18.957 -5.496 1.00 0.00 C ATOM 146 O GLY A 133 12.154 -18.591 -4.550 1.00 0.00 O ATOM 0 H GLY A 133 10.089 -21.355 -7.248 1.00 0.00 H new ATOM 0 HA2 GLY A 133 11.710 -21.053 -5.082 1.00 0.00 H new ATOM 0 HA3 GLY A 133 12.156 -20.589 -6.712 1.00 0.00 H new ATOM 150 N SER A 134 10.698 -18.124 -6.200 1.00 0.00 N ATOM 151 CA SER A 134 10.648 -16.700 -5.886 1.00 0.00 C ATOM 152 C SER A 134 9.988 -16.475 -4.529 1.00 0.00 C ATOM 153 O SER A 134 10.498 -15.723 -3.698 1.00 0.00 O ATOM 154 CB SER A 134 9.863 -15.955 -6.966 1.00 0.00 C ATOM 155 OG SER A 134 9.529 -14.657 -6.492 1.00 0.00 O ATOM 0 H SER A 134 10.113 -18.407 -6.987 1.00 0.00 H new ATOM 0 HA SER A 134 11.668 -16.318 -5.850 1.00 0.00 H new ATOM 0 HB2 SER A 134 10.457 -15.880 -7.877 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.958 -16.506 -7.220 1.00 0.00 H new ATOM 0 HG SER A 134 9.027 -14.176 -7.182 1.00 0.00 H new ATOM 161 N LEU A 135 8.853 -17.131 -4.311 1.00 0.00 N ATOM 162 CA LEU A 135 8.132 -16.994 -3.052 1.00 0.00 C ATOM 163 C LEU A 135 8.946 -17.580 -1.902 1.00 0.00 C ATOM 164 O LEU A 135 8.793 -17.174 -0.750 1.00 0.00 O ATOM 165 CB LEU A 135 6.784 -17.711 -3.141 1.00 0.00 C ATOM 166 CG LEU A 135 6.045 -17.576 -1.807 1.00 0.00 C ATOM 167 CD1 LEU A 135 4.581 -17.211 -2.070 1.00 0.00 C ATOM 168 CD2 LEU A 135 6.110 -18.906 -1.053 1.00 0.00 C ATOM 0 H LEU A 135 8.415 -17.759 -4.985 1.00 0.00 H new ATOM 0 HA LEU A 135 7.968 -15.933 -2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 135 6.185 -17.284 -3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 135 6.935 -18.764 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 135 6.513 -16.794 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 135 4.054 -17.115 -1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 135 4.533 -16.265 -2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.113 -17.993 -2.667 1.00 0.00 H new ATOM 0 HD21 LEU A 135 5.584 -18.812 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.641 -19.687 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 135 7.151 -19.168 -0.867 1.00 0.00 H new ATOM 180 N LEU A 136 9.811 -18.537 -2.224 1.00 0.00 N ATOM 181 CA LEU A 136 10.645 -19.172 -1.210 1.00 0.00 C ATOM 182 C LEU A 136 11.606 -18.159 -0.596 1.00 0.00 C ATOM 183 O LEU A 136 12.126 -18.368 0.501 1.00 0.00 O ATOM 184 CB LEU A 136 11.441 -20.322 -1.833 1.00 0.00 C ATOM 185 CG LEU A 136 11.188 -21.605 -1.040 1.00 0.00 C ATOM 186 CD1 LEU A 136 9.736 -22.044 -1.226 1.00 0.00 C ATOM 187 CD2 LEU A 136 12.121 -22.707 -1.547 1.00 0.00 C ATOM 0 H LEU A 136 9.952 -18.887 -3.171 1.00 0.00 H new ATOM 0 HA LEU A 136 9.997 -19.563 -0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.147 -20.461 -2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 136 12.505 -20.085 -1.832 1.00 0.00 H new ATOM 0 HG LEU A 136 11.378 -21.422 0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 136 9.557 -22.958 -0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 136 9.070 -21.259 -0.867 1.00 0.00 H new ATOM 0 HD13 LEU A 136 9.544 -22.228 -2.283 1.00 0.00 H new ATOM 0 HD21 LEU A 136 11.943 -23.623 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 136 11.929 -22.889 -2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 136 13.157 -22.396 -1.415 1.00 0.00 H new ATOM 199 N ILE A 137 11.838 -17.062 -1.309 1.00 0.00 N ATOM 200 CA ILE A 137 12.738 -16.023 -0.823 1.00 0.00 C ATOM 201 C ILE A 137 12.144 -15.328 0.397 1.00 0.00 C ATOM 202 O ILE A 137 12.861 -14.696 1.175 1.00 0.00 O ATOM 203 CB ILE A 137 12.993 -14.995 -1.926 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.322 -14.284 -1.664 1.00 0.00 C ATOM 205 CG2 ILE A 137 11.859 -13.965 -1.935 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.561 -13.230 -2.746 1.00 0.00 C ATOM 0 H ILE A 137 11.419 -16.870 -2.219 1.00 0.00 H new ATOM 0 HA ILE A 137 13.681 -16.489 -0.537 1.00 0.00 H new ATOM 0 HB ILE A 137 13.035 -15.501 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 137 14.307 -13.814 -0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 137 15.138 -15.007 -1.659 1.00 0.00 H new ATOM 0 HG21 ILE A 137 12.040 -13.232 -2.721 1.00 0.00 H new ATOM 0 HG22 ILE A 137 10.911 -14.469 -2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 137 11.819 -13.460 -0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 137 15.508 -12.724 -2.558 1.00 0.00 H new ATOM 0 HD12 ILE A 137 14.595 -13.712 -3.723 1.00 0.00 H new ATOM 0 HD13 ILE A 137 13.751 -12.501 -2.729 1.00 0.00 H new ATOM 218 N ALA A 138 10.831 -15.449 0.560 1.00 0.00 N ATOM 219 CA ALA A 138 10.150 -14.828 1.690 1.00 0.00 C ATOM 220 C ALA A 138 10.766 -15.292 3.006 1.00 0.00 C ATOM 221 O ALA A 138 10.627 -14.630 4.035 1.00 0.00 O ATOM 222 CB ALA A 138 8.663 -15.188 1.666 1.00 0.00 C ATOM 0 H ALA A 138 10.221 -15.968 -0.071 1.00 0.00 H new ATOM 0 HA ALA A 138 10.263 -13.747 1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.162 -14.720 2.513 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.217 -14.830 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.550 -16.270 1.730 1.00 0.00 H new ATOM 228 N GLY A 139 11.446 -16.434 2.966 1.00 0.00 N ATOM 229 CA GLY A 139 12.080 -16.976 4.162 1.00 0.00 C ATOM 230 C GLY A 139 13.425 -16.305 4.417 1.00 0.00 C ATOM 231 O GLY A 139 13.895 -16.248 5.554 1.00 0.00 O ATOM 0 H GLY A 139 11.571 -16.998 2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 139 11.427 -16.830 5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 139 12.221 -18.051 4.048 1.00 0.00 H new ATOM 235 N CYS A 140 14.041 -15.802 3.353 1.00 0.00 N ATOM 236 CA CYS A 140 15.333 -15.137 3.473 1.00 0.00 C ATOM 237 C CYS A 140 15.201 -13.854 4.286 1.00 0.00 C ATOM 238 O CYS A 140 16.176 -13.369 4.862 1.00 0.00 O ATOM 239 CB CYS A 140 15.884 -14.810 2.084 1.00 0.00 C ATOM 240 SG CYS A 140 17.537 -15.524 1.907 1.00 0.00 S ATOM 0 H CYS A 140 13.670 -15.841 2.404 1.00 0.00 H new ATOM 0 HA CYS A 140 16.020 -15.810 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 140 15.221 -15.207 1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.926 -13.730 1.943 1.00 0.00 H new ATOM 0 HG CYS A 140 18.005 -15.248 0.726 1.00 0.00 H new ATOM 246 N ILE A 141 13.992 -13.304 4.326 1.00 0.00 N ATOM 247 CA ILE A 141 13.744 -12.076 5.071 1.00 0.00 C ATOM 248 C ILE A 141 13.976 -12.298 6.563 1.00 0.00 C ATOM 249 O ILE A 141 14.409 -11.392 7.274 1.00 0.00 O ATOM 250 CB ILE A 141 12.308 -11.606 4.841 1.00 0.00 C ATOM 251 CG1 ILE A 141 12.221 -10.872 3.501 1.00 0.00 C ATOM 252 CG2 ILE A 141 11.893 -10.658 5.968 1.00 0.00 C ATOM 253 CD1 ILE A 141 12.651 -11.813 2.374 1.00 0.00 C ATOM 0 H ILE A 141 13.173 -13.687 3.854 1.00 0.00 H new ATOM 0 HA ILE A 141 14.437 -11.313 4.716 1.00 0.00 H new ATOM 0 HB ILE A 141 11.642 -12.469 4.829 1.00 0.00 H new ATOM 0 HG12 ILE A 141 11.202 -10.525 3.330 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.860 -9.989 3.516 1.00 0.00 H new ATOM 0 HG21 ILE A 141 10.869 -10.323 5.803 1.00 0.00 H new ATOM 0 HG22 ILE A 141 11.955 -11.179 6.923 1.00 0.00 H new ATOM 0 HG23 ILE A 141 12.559 -9.795 5.981 1.00 0.00 H new ATOM 0 HD11 ILE A 141 12.589 -11.290 1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 141 13.677 -12.138 2.543 1.00 0.00 H new ATOM 0 HD13 ILE A 141 11.993 -12.682 2.355 1.00 0.00 H new