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 -66:sc= 0.653 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 7.651 -21.772 -6.542 1.00 0.00 N ATOM 125 CA LEU A 132 7.752 -21.257 -5.182 1.00 0.00 C ATOM 126 C LEU A 132 9.092 -20.561 -4.969 1.00 0.00 C ATOM 127 O LEU A 132 9.243 -19.754 -4.052 1.00 0.00 O ATOM 128 CB LEU A 132 7.605 -22.403 -4.177 1.00 0.00 C ATOM 129 CG LEU A 132 6.131 -22.789 -4.055 1.00 0.00 C ATOM 130 CD1 LEU A 132 6.011 -24.305 -3.900 1.00 0.00 C ATOM 131 CD2 LEU A 132 5.526 -22.103 -2.828 1.00 0.00 C ATOM 0 HA LEU A 132 6.952 -20.533 -5.028 1.00 0.00 H new ATOM 0 HB2 LEU A 132 8.191 -23.263 -4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 132 7.994 -22.100 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 132 5.597 -22.472 -4.951 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.960 -24.580 -3.813 1.00 0.00 H new ATOM 0 HD12 LEU A 132 6.443 -24.795 -4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 132 6.544 -24.622 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 132 4.475 -22.377 -2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 132 6.061 -22.421 -1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 132 5.611 -21.022 -2.937 1.00 0.00 H new ATOM 143 N GLY A 133 10.059 -20.875 -5.824 1.00 0.00 N ATOM 144 CA GLY A 133 11.383 -20.273 -5.720 1.00 0.00 C ATOM 145 C GLY A 133 11.281 -18.784 -5.408 1.00 0.00 C ATOM 146 O GLY A 133 12.111 -18.233 -4.685 1.00 0.00 O ATOM 0 H GLY A 133 9.952 -21.538 -6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 133 11.954 -20.774 -4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 133 11.926 -20.417 -6.654 1.00 0.00 H new ATOM 150 N SER A 134 10.258 -18.138 -5.957 1.00 0.00 N ATOM 151 CA SER A 134 10.057 -16.712 -5.730 1.00 0.00 C ATOM 152 C SER A 134 9.702 -16.446 -4.269 1.00 0.00 C ATOM 153 O SER A 134 10.326 -15.614 -3.610 1.00 0.00 O ATOM 154 CB SER A 134 8.936 -16.193 -6.631 1.00 0.00 C ATOM 155 OG SER A 134 9.492 -15.354 -7.635 1.00 0.00 O ATOM 0 H SER A 134 9.560 -18.576 -6.558 1.00 0.00 H new ATOM 0 HA SER A 134 10.985 -16.191 -5.967 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.407 -17.028 -7.090 1.00 0.00 H new ATOM 0 HB3 SER A 134 8.206 -15.639 -6.041 1.00 0.00 H new ATOM 0 HG SER A 134 8.777 -15.021 -8.216 1.00 0.00 H new ATOM 161 N LEU A 135 8.699 -17.160 -3.771 1.00 0.00 N ATOM 162 CA LEU A 135 8.269 -16.993 -2.386 1.00 0.00 C ATOM 163 C LEU A 135 9.363 -17.454 -1.428 1.00 0.00 C ATOM 164 O LEU A 135 9.376 -17.073 -0.258 1.00 0.00 O ATOM 165 CB LEU A 135 6.994 -17.799 -2.134 1.00 0.00 C ATOM 166 CG LEU A 135 5.780 -16.989 -2.592 1.00 0.00 C ATOM 167 CD1 LEU A 135 4.672 -17.940 -3.048 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.269 -16.135 -1.428 1.00 0.00 C ATOM 0 H LEU A 135 8.172 -17.855 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 135 8.070 -15.936 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.037 -18.746 -2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 135 6.906 -18.039 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 135 6.068 -16.343 -3.421 1.00 0.00 H new ATOM 0 HD11 LEU A 135 3.808 -17.362 -3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 135 5.034 -18.550 -3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 135 4.384 -18.587 -2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.404 -15.557 -1.753 1.00 0.00 H new ATOM 0 HD22 LEU A 135 4.982 -16.783 -0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 135 6.057 -15.456 -1.102 1.00 0.00 H new ATOM 180 N LEU A 136 10.276 -18.277 -1.931 1.00 0.00 N ATOM 181 CA LEU A 136 11.369 -18.785 -1.110 1.00 0.00 C ATOM 182 C LEU A 136 12.277 -17.644 -0.662 1.00 0.00 C ATOM 183 O LEU A 136 12.936 -17.733 0.373 1.00 0.00 O ATOM 184 CB LEU A 136 12.186 -19.808 -1.902 1.00 0.00 C ATOM 185 CG LEU A 136 12.808 -20.820 -0.939 1.00 0.00 C ATOM 186 CD1 LEU A 136 11.811 -21.946 -0.663 1.00 0.00 C ATOM 187 CD2 LEU A 136 14.076 -21.405 -1.564 1.00 0.00 C ATOM 0 H LEU A 136 10.282 -18.605 -2.897 1.00 0.00 H new ATOM 0 HA LEU A 136 10.944 -19.264 -0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 136 11.548 -20.320 -2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 136 12.967 -19.304 -2.471 1.00 0.00 H new ATOM 0 HG LEU A 136 13.059 -20.321 -0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 136 12.256 -22.666 0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 136 10.907 -21.531 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 136 11.558 -22.445 -1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 136 14.520 -22.127 -0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 136 13.824 -21.902 -2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 136 14.789 -20.604 -1.759 1.00 0.00 H new ATOM 199 N ILE A 137 12.305 -16.573 -1.449 1.00 0.00 N ATOM 200 CA ILE A 137 13.136 -15.420 -1.123 1.00 0.00 C ATOM 201 C ILE A 137 12.611 -14.716 0.124 1.00 0.00 C ATOM 202 O ILE A 137 13.352 -14.495 1.083 1.00 0.00 O ATOM 203 CB ILE A 137 13.151 -14.439 -2.296 1.00 0.00 C ATOM 204 CG1 ILE A 137 13.890 -15.070 -3.478 1.00 0.00 C ATOM 205 CG2 ILE A 137 13.865 -13.152 -1.878 1.00 0.00 C ATOM 206 CD1 ILE A 137 13.402 -14.437 -4.782 1.00 0.00 C ATOM 0 H ILE A 137 11.766 -16.480 -2.310 1.00 0.00 H new ATOM 0 HA ILE A 137 14.150 -15.770 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 137 12.127 -14.207 -2.588 1.00 0.00 H new ATOM 0 HG12 ILE A 137 14.964 -14.922 -3.370 1.00 0.00 H new ATOM 0 HG13 ILE A 137 13.717 -16.146 -3.496 1.00 0.00 H new ATOM 0 HG21 ILE A 137 13.875 -12.453 -2.715 1.00 0.00 H new ATOM 0 HG22 ILE A 137 13.340 -12.702 -1.036 1.00 0.00 H new ATOM 0 HG23 ILE A 137 14.889 -13.383 -1.585 1.00 0.00 H new ATOM 0 HD11 ILE A 137 13.928 -14.886 -5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 137 12.331 -14.608 -4.891 1.00 0.00 H new ATOM 0 HD13 ILE A 137 13.598 -13.365 -4.762 1.00 0.00 H new ATOM 218 N ALA A 138 11.329 -14.367 0.105 1.00 0.00 N ATOM 219 CA ALA A 138 10.716 -13.689 1.241 1.00 0.00 C ATOM 220 C ALA A 138 10.893 -14.508 2.516 1.00 0.00 C ATOM 221 O ALA A 138 10.789 -13.982 3.623 1.00 0.00 O ATOM 222 CB ALA A 138 9.225 -13.470 0.976 1.00 0.00 C ATOM 0 H ALA A 138 10.699 -14.541 -0.678 1.00 0.00 H new ATOM 0 HA ALA A 138 11.208 -12.725 1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.774 -12.963 1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.100 -12.858 0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.737 -14.433 0.827 1.00 0.00 H new ATOM 228 N GLY A 139 11.162 -15.799 2.350 1.00 0.00 N ATOM 229 CA GLY A 139 11.354 -16.682 3.495 1.00 0.00 C ATOM 230 C GLY A 139 12.758 -16.532 4.070 1.00 0.00 C ATOM 231 O GLY A 139 12.941 -16.512 5.288 1.00 0.00 O ATOM 0 H GLY A 139 11.251 -16.254 1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 139 10.616 -16.453 4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.189 -17.716 3.193 1.00 0.00 H new ATOM 235 N CYS A 140 13.746 -16.428 3.188 1.00 0.00 N ATOM 236 CA CYS A 140 15.130 -16.282 3.621 1.00 0.00 C ATOM 237 C CYS A 140 15.329 -14.950 4.339 1.00 0.00 C ATOM 238 O CYS A 140 16.225 -14.811 5.171 1.00 0.00 O ATOM 239 CB CYS A 140 16.066 -16.357 2.413 1.00 0.00 C ATOM 240 SG CYS A 140 16.309 -14.696 1.734 1.00 0.00 S ATOM 0 H CYS A 140 13.616 -16.442 2.176 1.00 0.00 H new ATOM 0 HA CYS A 140 15.362 -17.093 4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 140 17.024 -16.785 2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 140 15.644 -17.014 1.653 1.00 0.00 H new ATOM 0 HG CYS A 140 15.184 -14.255 1.254 1.00 0.00 H new ATOM 246 N ILE A 141 14.489 -13.975 4.009 1.00 0.00 N ATOM 247 CA ILE A 141 14.583 -12.658 4.630 1.00 0.00 C ATOM 248 C ILE A 141 14.298 -12.750 6.125 1.00 0.00 C ATOM 249 O ILE A 141 15.161 -12.452 6.950 1.00 0.00 O ATOM 250 CB ILE A 141 13.583 -11.700 3.977 1.00 0.00 C ATOM 251 CG1 ILE A 141 13.907 -11.560 2.482 1.00 0.00 C ATOM 252 CG2 ILE A 141 13.660 -10.333 4.661 1.00 0.00 C ATOM 253 CD1 ILE A 141 14.913 -10.424 2.261 1.00 0.00 C ATOM 0 H ILE A 141 13.742 -14.069 3.321 1.00 0.00 H new ATOM 0 HA ILE A 141 15.595 -12.281 4.486 1.00 0.00 H new ATOM 0 HB ILE A 141 12.573 -12.096 4.087 1.00 0.00 H new ATOM 0 HG12 ILE A 141 14.316 -12.496 2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.994 -11.360 1.922 1.00 0.00 H new ATOM 0 HG21 ILE A 141 12.948 -9.652 4.195 1.00 0.00 H new ATOM 0 HG22 ILE A 141 13.420 -10.441 5.719 1.00 0.00 H new ATOM 0 HG23 ILE A 141 14.668 -9.930 4.557 1.00 0.00 H new ATOM 0 HD11 ILE A 141 15.134 -10.336 1.197 1.00 0.00 H new ATOM 0 HD12 ILE A 141 14.489 -9.487 2.623 1.00 0.00 H new ATOM 0 HD13 ILE A 141 15.832 -10.641 2.806 1.00 0.00 H new